untitled.cdx
csChFnd80/10201610082D

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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
csChFnd80/10201610082D

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

>  <Catalog Number> (2)
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>  <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
csChFnd80/10201610082D

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3

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Linifanib (ABT-869)

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AL-39324

>  <Target> (3)
PDGFR, VEGFR

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Free Base

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796967-16-3

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csChFnd80/10201610082D

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4

>  <Formula> (4)
C13H16N4O

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S1004

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N/A

>  <Target> (4)
PARP

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Free Base

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912444-00-9

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0.986

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2

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3

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2

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

$$$$
untitled.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (5)
5

>  <Formula> (5)
C22H18N4OS

>  <MolWeight> (5)
386.46952

>  <Item Name> (5)
Axitinib

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S1005

>  <Synonyms> (5)
AG 013736

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

>  <Form> (5)
Free Base

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

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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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6

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Saracatinib (AZD0530)

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N/A

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Src, Bcr-Abl

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http://www.selleckchem.com/products/AZD0530.html

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379231-04-6

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3.814

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1

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untitled.cdx

$$$$
azd6244.cdx
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Proteasome

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MEK

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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

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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

>  <CAS Number> (16)
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

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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

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6

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2

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13

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Lapatinib Ditosylate.cdx

$$$$
untitled.cdx
csChFnd80/10201610082D

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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
csChFnd80/10201610082D

 26 28  0  0  0  0  0  0  0  0999 V2000
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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
csChFnd80/10201610082D

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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
csChFnd80/10201610082D

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21

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C28H22F3N7O

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529.5157896

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Nilotinib (AMN-107)

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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

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5.084

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5

>  <HBD_Count> (21)
2

>  <Num_RotatableBonds> (21)
7

>  <Name> (21)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/10201610082D

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>  <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

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5

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2

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5

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untitled.cdx

$$$$
untitled.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (23)
23

>  <Formula> (23)
C16H14F3IN2O4

>  <MolWeight> (23)
482.1930396

>  <Item Name> (23)
PD0325901

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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

$$$$
1.cdx
csChFnd80/10201610082D

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25

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C19H16N4O3

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PI-103

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S1038

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N/A

>  <Target> (24)
DNA-PK, PI3K, mTOR

>  <Form> (24)
Free Base

>  <URL> (24)
http://www.selleckchem.com/products/PI-103.html

>  <CAS Number> (24)
371935-74-9

>  <ALogP> (24)
2.798

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5

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1

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2

>  <Name> (24)
1.cdx

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C5H6ClNO5RRu

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>  <Item Name> (25)
CORM-3

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S7448

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N/A

>  <Target> (25)
Others

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Free Base

>  <URL> (25)
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>  <CAS Number> (25)
475473-26-8

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S7448.cdx

$$$$
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   14.5327    3.9925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2256    3.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5327    5.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    6.0901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.7409    6.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 16 20  1  6  0  0  0
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 17 24  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 35  1  0  0  0  0
 35 42  1  1  0  0  0
 37 43  1  1  0  0  0
 40 44  1  6  0  0  0
 44 45  1  0  0  0  0
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 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
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 50 51  1  0  0  0  0
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 64 65  1  0  0  0  0
M  END
>  <Mol_ID> (26)
27

>  <Formula> (26)
C51H79NO13

>  <MolWeight> (26)
914.17186

>  <Item Name> (26)
Rapamycin (Sirolimus)

>  <Catalog Number> (26)
S1039

>  <Synonyms> (26)
N/A

>  <Target> (26)
mTOR

>  <Form> (26)
Free Base

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

>  <CAS Number> (26)
53123-88-9

>  <ALogP> (26)
6.295

>  <HBA_Count> (26)
10

>  <HBD_Count> (26)
2

>  <Num_RotatableBonds> (26)
6

>  <Name> (26)
RAPAMYCIN.cdx

$$$$

csChFnd80/10201610082D

 43 45  0  0  0  0  0  0  0  0999 V2000
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   11.2659   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 16  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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
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 40 42  2  0  0  0  0
 40 43  2  0  0  0  0
M  END
>  <Mol_ID> (27)
28

>  <Formula> (27)
C28H24ClF3N4O6S

>  <MolWeight> (27)
637.0265696

>  <Item Name> (27)
Sorafenib (Nexavar)

>  <Catalog Number> (27)
S1040

>  <Synonyms> (27)
Bay 43-9006

>  <Target> (27)
VEGFR, PDGFR, Raf

>  <Form> (27)
Tosylate

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

>  <CAS Number> (27)
475207-59-1

>  <ALogP> (27)
5.824

>  <HBA_Count> (27)
4

>  <HBD_Count> (27)
3

>  <Num_RotatableBonds> (27)
7

$$$$
Trichostatin A.cdx
csChFnd80/10201610082D

 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
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    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
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   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
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   15.7701    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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> (28)
30

>  <Formula> (28)
C17H22N2O3

>  <MolWeight> (28)
302.36818

>  <Item Name> (28)
Trichostatin A (TSA)

>  <Catalog Number> (28)
S1045

>  <Synonyms> (28)
TSA

>  <Target> (28)
HDAC

>  <Form> (28)
Free Base

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

>  <CAS Number> (28)
58880-19-6

>  <ALogP> (28)
2.772

>  <HBA_Count> (28)
2

>  <HBD_Count> (28)
1

>  <Num_RotatableBonds> (28)
6

>  <Name> (28)
Trichostatin A.cdx

$$$$
untitled.cdx
csChFnd80/10201610082D

 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
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   10.8951    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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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Vandetanib (Zactima)

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ZD6474

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VEGFR

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Free Base

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443913-73-3

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S1047

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Zolinza, MK-0683

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HDAC

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Free Base

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http://www.selleckchem.com/products/Vorinostat-(SAHA).html

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149647-78-9

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vorinostat.cdx

$$$$
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Aurora Kinase

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639089-54-6

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untitled.cdx

$$$$
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ROCK

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Dihydrochloric

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http://www.selleckchem.com/products/Y-27632.html

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129830-38-2

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Y-27632 2HCL.cdx

$$$$
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HSP

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Free Base

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488832-69-5

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C21H20N4O3

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S1053

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SNDX-275

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HDAC

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Free Base

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http://www.selleckchem.com/products/MS-275.html

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209783-80-2

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2.071

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4

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3

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7

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untitled.cdx

$$$$
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>  <Mol_ID> (35)
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Enzastaurin (LY317615)

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S1055

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N/A

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PKC

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Free Base

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170364-57-5

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untitled.cdx

$$$$
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>  <Mol_ID> (36)
39

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PARP

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763113-22-0

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$$$$
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N/A

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PI3K

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Free Base

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http://www.selleckchem.com/products/GDC-0941.html

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957054-30-7

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untitled.cdx

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TGF-beta/Smad

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HSP

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SB203580.cdx

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p38 MAPK

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>  <Formula> (45)
C25H23Cl2N5O

>  <MolWeight> (45)
480.38902

>  <Item Name> (45)
MK-2206 dihydrochloride

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S1078

>  <Synonyms> (45)
N/A

>  <Target> (45)
Akt

>  <Form> (45)
Dihydrochloride

>  <URL> (45)
http://www.selleckchem.com/products/MK-2206.html

>  <CAS Number> (45)
1032350-13-2

>  <ALogP> (45)
4.183

>  <HBA_Count> (45)
3

>  <HBD_Count> (45)
2

>  <Num_RotatableBonds> (45)
3

$$$$
untitled.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (46)
50

>  <Formula> (46)
C28H30ClN5O4S

>  <MolWeight> (46)
568.0869

>  <Item Name> (46)
SU11274

>  <Catalog Number> (46)
S1080

>  <Synonyms> (46)
PKI-SU11274

>  <Target> (46)
c-Met

>  <Form> (46)
Free Base

>  <URL> (46)
http://www.selleckchem.com/products/SU11274.html

>  <CAS Number> (46)
658084-23-2

>  <ALogP> (46)
3.477

>  <HBA_Count> (46)
4

>  <HBD_Count> (46)
2

>  <Num_RotatableBonds> (46)
5

>  <Name> (46)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (47)
51

>  <Formula> (47)
C19H14Cl2N2O3S

>  <MolWeight> (47)
421.29706

>  <Item Name> (47)
Vismodegib (GDC-0449)

>  <Catalog Number> (47)
S1082

>  <Synonyms> (47)
N/A

>  <Target> (47)
Hedgehog, P-gp

>  <Form> (47)
Free Base

>  <URL> (47)
http://www.selleckchem.com/products/GDC-0449.html

>  <CAS Number> (47)
879085-55-9

>  <ALogP> (47)
4.265

>  <HBA_Count> (47)
4

>  <HBD_Count> (47)
1

>  <Num_RotatableBonds> (47)
4

>  <Name> (47)
untitled.cdx

$$$$
Brivanib.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (48)
52

>  <Formula> (48)
C19H19FN4O3

>  <MolWeight> (48)
370.3775632

>  <Item Name> (48)
Brivanib (BMS-540215)

>  <Catalog Number> (48)
S1084

>  <Synonyms> (48)
N/A

>  <Target> (48)
VEGFR, FGFR

>  <Form> (48)
Free Base

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

>  <CAS Number> (48)
649735-46-6

>  <ALogP> (48)
3.481

>  <HBA_Count> (48)
4

>  <HBD_Count> (48)
2

>  <Num_RotatableBonds> (48)
5

>  <Name> (48)
Brivanib.cdx

$$$$
untitled.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (57)
61

>  <Formula> (57)
C19H21FN3O5P

>  <MolWeight> (57)
421.3593042

>  <Item Name> (57)
Rucaparib (AG-014699 , PF-01367338)

>  <Catalog Number> (57)
S1098

>  <Synonyms> (57)
AG-014447

>  <Target> (57)
PARP

>  <Form> (57)
Phosphate

>  <URL> (57)
http://www.selleckchem.com/products/AG-014699.html

>  <CAS Number> (57)
459868-92-9

>  <ALogP> (57)
2.49

>  <HBA_Count> (57)
1

>  <HBD_Count> (57)
3

>  <Num_RotatableBonds> (57)
3

$$$$
1.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (58)
62

>  <Formula> (58)
C25H15ClF2N4O2

>  <MolWeight> (58)
476.8620064

>  <Item Name> (58)
MLN8054

>  <Catalog Number> (58)
S1100

>  <Synonyms> (58)
N/A

>  <Target> (58)
Aurora Kinase

>  <Form> (58)
Free Base

>  <URL> (58)
http://www.selleckchem.com/products/MLN8054.html

>  <CAS Number> (58)
869363-13-3

>  <ALogP> (58)
6.192

>  <HBA_Count> (58)
4

>  <HBD_Count> (58)
1

>  <Num_RotatableBonds> (58)
4

>  <Name> (58)
1.cdx

$$$$
untitled.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (59)
63

>  <Formula> (59)
C20H17Cl3N4

>  <MolWeight> (59)
419.73478

>  <Item Name> (59)
Vatalanib dihydrochloride (PTK787)

>  <Catalog Number> (59)
S1101

>  <Synonyms> (59)
ZK222584

>  <Target> (59)
VEGFR, c-Kit, Flt

>  <Form> (59)
Dihydrochloride

>  <URL> (59)
http://www.selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

>  <CAS Number> (59)
212141-51-0

>  <ALogP> (59)
5.469

>  <HBA_Count> (59)
3

>  <HBD_Count> (59)
1

>  <Num_RotatableBonds> (59)
4

>  <Name> (59)
untitled.cdx

$$$$
zm447439.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (60)
64

>  <Formula> (60)
C29H31N5O4

>  <MolWeight> (60)
513.58754

>  <Item Name> (60)
ZM-447439

>  <Catalog Number> (60)
S1103

>  <Synonyms> (60)
N/A

>  <Target> (60)
Aurora Kinase

>  <Form> (60)
Free Base

>  <URL> (60)
http://www.selleckchem.com/products/ZM-447439.html

>  <CAS Number> (60)
331771-20-1

>  <ALogP> (60)
4.118

>  <HBA_Count> (60)
6

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2

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Aurora Kinase

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Bcr-Abl, JAK, Aurora Kinase

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Free Base

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896466-04-9

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4

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AT9283.cdx

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>  <Mol_ID> (80)
87

>  <Formula> (80)
C19H18F3N3O6

>  <MolWeight> (80)
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>  <Item Name> (80)
Andarine (GTX-007)

>  <Catalog Number> (80)
S1140

>  <Synonyms> (80)
GTX-007

>  <Target> (80)
Androgen Receptor

>  <Form> (80)
Free Base

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

>  <CAS Number> (80)
401900-40-1

>  <ALogP> (80)
2.314

>  <HBA_Count> (80)
3

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2

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untitled.cdx

$$$$
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88

>  <Formula> (81)
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>  <MolWeight> (81)
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>  <Target> (81)
HSP

>  <Form> (81)
Free Base

>  <URL> (81)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

>  <CAS Number> (81)
75747-14-7

>  <ALogP> (81)
2.524

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untitled.cdx

$$$$

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>  <Mol_ID> (82)
89

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>  <Item Name> (82)
Brivanib alaninate (BMS-582664)

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N/A

>  <Target> (82)
VEGFR, FGFR

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Alaninate

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

>  <CAS Number> (82)
649735-63-7

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3.383

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2

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8

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17-DMAG.cdx
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17-DMAG HCl (Alvespimycin)

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S1142

>  <Synonyms> (83)
NSC 707545

>  <Target> (83)
HSP

>  <Form> (83)
Hydrochloride

>  <URL> (83)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

>  <CAS Number> (83)
467214-21-7

>  <ALogP> (83)
2.428

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7

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4

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8

>  <Name> (83)
17-DMAG.cdx

$$$$
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csChFnd80/10201610082D

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N/A

>  <Target> (84)
JAK, EGFR

>  <Form> (84)
Free Base

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>  <CAS Number> (84)
133550-30-8

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>  <Name> (84)
AG-490.cdx

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92

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392.49072

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Ivacaftor (VX-770)

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S1144

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N/A

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CFTR

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Free Base

>  <URL> (85)
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873054-44-5

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VX770.cdx

$$$$
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AZD1152

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Aurora Kinase

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722544-51-6

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Raf

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CDK

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M  END
>  <Mol_ID> (103)
115

>  <Formula> (103)
C21H25N7

>  <MolWeight> (103)
375.4701

>  <Item Name> (103)
ENMD-2076

>  <Catalog Number> (103)
S1181

>  <Synonyms> (103)
N/A

>  <Target> (103)
Flt, Aurora Kinase, VEGFR

>  <Form> (103)
Tartaric Acid

>  <URL> (103)
http://www.selleckchem.com/products/ENMD-2076.html

>  <CAS Number> (103)
934353-76-1

>  <ALogP> (103)
4.015

>  <HBA_Count> (103)
3

>  <HBD_Count> (103)
2

>  <Num_RotatableBonds> (103)
5

>  <Name> (103)
ENMD-2076.cdx

$$$$
Danoprevir (RG7227,ITMN-191,RO5190591).cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (104)
116

>  <Formula> (104)
C35H46FN5O9S

>  <MolWeight> (104)
731.8312432

>  <Item Name> (104)
Danoprevir

>  <Catalog Number> (104)
S1183

>  <Synonyms> (104)
RG7227, ITMN-191, RO5190591

>  <Target> (104)
Proteasome, HCV Protease

>  <Form> (104)
Free Base

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

>  <CAS Number> (104)
850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

>  <ALogP> (104)
2.922

>  <HBA_Count> (104)
9

>  <HBD_Count> (104)
3

>  <Num_RotatableBonds> (104)
8

>  <Name> (104)
Danoprevir (RG7227,ITMN-191,RO5190591).cdx

$$$$
Ritonavir.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (105)
117

>  <Formula> (105)
C37H48N6O5S2

>  <MolWeight> (105)
720.94422

>  <Item Name> (105)
Ritonavir

>  <Catalog Number> (105)
S1185

>  <Synonyms> (105)
Norvir, Norvir Softgel

>  <Target> (105)
HIV Protease

>  <Form> (105)
Free Base

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

>  <CAS Number> (105)
155213-67-5

>  <ALogP> (105)
4.978

>  <HBA_Count> (105)
6

>  <HBD_Count> (105)
4

>  <Num_RotatableBonds> (105)
18

>  <Name> (105)
Ritonavir.cdx

$$$$
Ostarine(MK-2866).cdx
csChFnd80/10201610082D

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GTx-024, MK-2866

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Androgen Receptor

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841205-47-8

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csChFnd80/10201610082D

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S1186

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N/A

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Telomerase

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Free Base

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321674-73-1

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BIBR1532.cdx

$$$$
Anastrozole.cdx
csChFnd80/10201610082D

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C17H19N5

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S1188

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Arimidex

>  <Target> (108)
Aromatase

>  <Form> (108)
Free Base

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120511-73-1

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Anastrozole.cdx

$$$$
S119401 CUDC-101.cdx
csChFnd80/10201610082D

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S119401 CUDC-101.cdx

$$$$
Exemestane.cdx
csChFnd80/10201610082D

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Aromatase

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$$$$
Irinotecan.cdx
csChFnd80/10201610082D

 43 49  0  0  0  0  0  0  0  0999 V2000
   19.9252    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7252    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7252    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5252    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3252    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1252    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5252    6.0622    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
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  1 10  1  0  0  0  0
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 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 34 35  1  0  0  0  0
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 30 34  1  0  0  0  0
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M  END
>  <Mol_ID> (111)
127

>  <Formula> (111)
C33H38N4O6

>  <MolWeight> (111)
586.67802

>  <Item Name> (111)
Irinotecan

>  <Catalog Number> (111)
S1198

>  <Synonyms> (111)
Camptosar, Campto

>  <Target> (111)
Topoisomerase

>  <Form> (111)
Free Base

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

>  <CAS Number> (111)
97682-44-5

>  <ALogP> (111)
3.686

>  <HBA_Count> (111)
6

>  <HBD_Count> (111)
0

>  <Num_RotatableBonds> (111)
5

>  <Name> (111)
Irinotecan.cdx

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/10201610082D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2124    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (112)
129

>  <Formula> (112)
C8H12N4O4

>  <MolWeight> (112)
228.20528

>  <Item Name> (112)
Decitabine

>  <Catalog Number> (112)
S1200

>  <Synonyms> (112)
Dacogen

>  <Target> (112)
DNA/RNA Synthesis

>  <Form> (112)
Free Base

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

>  <CAS Number> (112)
2353-33-5

>  <ALogP> (112)
-1.093

>  <HBA_Count> (112)
4

>  <HBD_Count> (112)
3

>  <Num_RotatableBonds> (112)
2

>  <Name> (112)
decitabine (2¡ä-deoxy-5-azacytidine).cdx

$$$$
Dutasteride.cdx
csChFnd80/10201610082D

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (113)
130

>  <Formula> (113)
C27H30F6N2O2

>  <MolWeight> (113)
528.5297192

>  <Item Name> (113)
Dutasteride

>  <Catalog Number> (113)
S1202

>  <Synonyms> (113)
Avodart

>  <Target> (113)
5-alpha Reductase

>  <Form> (113)
Free Base

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

>  <CAS Number> (113)
164656-23-9

>  <ALogP> (113)
5.703

>  <HBA_Count> (113)
2

>  <HBD_Count> (113)
2

>  <Num_RotatableBonds> (113)
4

>  <Name> (113)
Dutasteride.cdx

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/10201610082D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (114)
131

>  <Formula> (114)
C16H15BrClN5O4S

>  <MolWeight> (114)
488.7434

>  <Item Name> (114)
PIK-75

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S1205

>  <Synonyms> (114)
N/A

>  <Target> (114)
PI3K, DNA-PK

>  <Form> (114)
Hydrochloride

>  <URL> (114)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

>  <CAS Number> (114)
372196-77-5

>  <ALogP> (114)
3.272

>  <HBA_Count> (114)
4

>  <HBD_Count> (114)
0

>  <Num_RotatableBonds> (114)
5

>  <Name> (114)
PIK-75 Hydrochloride.cdx

$$$$
AV-951.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (115)
132

>  <Formula> (115)
C22H19ClN4O5

>  <MolWeight> (115)
454.86306

>  <Item Name> (115)
Tivozanib (AV-951)

>  <Catalog Number> (115)
S1207

>  <Synonyms> (115)
N/A

>  <Target> (115)
VEGFR, c-Kit, PDGFR

>  <Form> (115)
Free Base

>  <URL> (115)
http://www.selleckchem.com/products/AV-951.html

>  <CAS Number> (115)
475108-18-0

>  <ALogP> (115)
4.039

>  <HBA_Count> (115)
7

>  <HBD_Count> (115)
2

>  <Num_RotatableBonds> (115)
6

>  <Name> (115)
AV-951.cdx

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/10201610082D

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>  <Mol_ID> (116)
133

>  <Formula> (116)
C27H30ClNO11

>  <MolWeight> (116)
579.9802

>  <Item Name> (116)
Doxorubicin (Adriamycin)

>  <Catalog Number> (116)
S1208

>  <Synonyms> (116)
N/A

>  <Target> (116)
Topoisomerase

>  <Form> (116)
Hydrochloride

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

>  <CAS Number> (116)
25316-40-9

>  <ALogP> (116)
0.338

>  <HBA_Count> (116)
6

>  <HBD_Count> (116)
5

>  <Num_RotatableBonds> (116)
5

>  <Name> (116)
Adriamycin (Doxorubicin Hydrochloride).cdx

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/10201610082D

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>  <Mol_ID> (117)
135

>  <Formula> (117)
C20H22N8O5

>  <MolWeight> (117)
454.43928

>  <Item Name> (117)
Abitrexate (Methotrexate)

>  <Catalog Number> (117)
S1210

>  <Synonyms> (117)
Methotrexate, Rheumatrex, Trexall

>  <Target> (117)
DHFR

>  <Form> (117)
Free Base

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

>  <CAS Number> (117)
59-05-2

>  <ALogP> (117)
0.114

>  <HBA_Count> (117)
7

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3

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9

>  <Name> (117)
Abitrexate (Methotrexate).cdx

$$$$
OSI-930.cdx
csChFnd80/10201610082D

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c-Kit, VEGFR

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Free Base

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728033-96-3

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OSI-930.cdx

$$$$
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Etoposide (VP-16)
Etoposide

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Vepesid

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Topoisomerase

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Free Base

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33419-42-0

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3

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Etoposide.cdx

$$$$
KU-0063794.cdx
csChFnd80/10201610082D

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mTOR

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Free Base

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938440-64-3

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KU-0063794.cdx

$$$$
Idarubicin Hydrochloride.cdx
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M  END
>  <Mol_ID> (121)
147

>  <Formula> (121)
C26H28ClNO9

>  <MolWeight> (121)
533.95482

>  <Item Name> (121)
Idarubicin HCl

>  <Catalog Number> (121)
S1228

>  <Synonyms> (121)
Idamycin, Zavedos, 4-demethoxydaunorubicin

>  <Target> (121)
Topoisomerase

>  <Form> (121)
Hydrochloride

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

>  <CAS Number> (121)
57852-57-0

>  <ALogP> (121)
1.026

>  <HBA_Count> (121)
5

>  <HBD_Count> (121)
4

>  <Num_RotatableBonds> (121)
3

>  <Name> (121)
Idarubicin Hydrochloride.cdx

$$$$
Topotecan.cdx
csChFnd80/10201610082D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (122)
149

>  <Formula> (122)
C23H24ClN3O5

>  <MolWeight> (122)
457.90676

>  <Item Name> (122)
Topotecan HCl

>  <Catalog Number> (122)
S1231

>  <Synonyms> (122)
Hycamtin, NSC 609699

>  <Target> (122)
Topoisomerase

>  <Form> (122)
Hydrochloride

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

>  <CAS Number> (122)
119413-54-6

>  <ALogP> (122)
1.959

>  <HBA_Count> (122)
4

>  <HBD_Count> (122)
1

>  <Num_RotatableBonds> (122)
3

>  <Name> (122)
Topotecan.cdx

$$$$
2-Methoxyestradiol.cdx
csChFnd80/10201610082D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (123)
150

>  <Formula> (123)
C19H26O3

>  <MolWeight> (123)
302.40794

>  <Item Name> (123)
2-Methoxyestradiol

>  <Catalog Number> (123)
S1233

>  <Synonyms> (123)
2-ME2

>  <Target> (123)
HIF

>  <Form> (123)
Free Base

>  <URL> (123)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

>  <CAS Number> (123)
362-07-2

>  <ALogP> (123)
3.821

>  <HBA_Count> (123)
1

>  <HBD_Count> (123)
2

>  <Num_RotatableBonds> (123)
1

>  <Name> (123)
2-Methoxyestradiol.cdx

$$$$
Letrozole.cdx
csChFnd80/10201610082D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (124)
151

>  <Formula> (124)
C17H11N5

>  <MolWeight> (124)
285.30274

>  <Item Name> (124)
Letrozole

>  <Catalog Number> (124)
S1235

>  <Synonyms> (124)
Femara, Piroxicam

>  <Target> (124)
Aromatase

>  <Form> (124)
Free Base

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

>  <CAS Number> (124)
112809-51-5

>  <ALogP> (124)
2.749

>  <HBA_Count> (124)
2

>  <HBD_Count> (124)
0

>  <Num_RotatableBonds> (124)
3

>  <Name> (124)
Letrozole.cdx

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (125)
152

>  <Formula> (125)
C6H6N6O2

>  <MolWeight> (125)
194.15084

>  <Item Name> (125)
Temozolomide

>  <Catalog Number> (125)
S1237

>  <Synonyms> (125)
Methazolastone, Temodar, Temodal

>  <Target> (125)
Others

>  <Form> (125)
Free Base

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

>  <CAS Number> (125)
85622-93-1

>  <ALogP> (125)
0.052

>  <HBA_Count> (125)
5

>  <HBD_Count> (125)
1

>  <Num_RotatableBonds> (125)
1

>  <Name> (125)
Methazolastone (Temozolomide).cdx

$$$$
MP-470.cdx
csChFnd80/10201610082D

 32 37  0  0  0  0  0  0  0  0999 V2000
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N/A

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

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850879-09-3

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MP-470.cdx

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394.3559864

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S1249

>  <Synonyms> (127)
N/A

>  <Target> (127)
CDK, Aurora Kinase

>  <Form> (127)
Free Base

>  <URL> (127)
http://www.selleckchem.com/products/JNJ-7706621.html

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443797-96-4

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>  <Name> (127)
JNJ-7706621.cdx

$$$$
Dienogest.cdx
csChFnd80/10201610082D

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Natazia

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Estrogen/progestogen Receptor

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Free Base

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Dienogest.cdx

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prasugrel.cdx
csChFnd80/10201610082D

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>  <URL> (129)
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>  <Mol_ID> (130)
162

>  <Formula> (130)
C16H21NO2

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259.34344

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Ramelteon (TAK-375)

>  <Catalog Number> (130)
S1259

>  <Synonyms> (130)
Rozerem, TAK-375

>  <Target> (130)
Others

>  <Form> (130)
Free Base

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

>  <CAS Number> (130)
196597-26-9

>  <ALogP> (130)
2.826

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2

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Ramelteon.cdx

$$$$
s4261.cdx
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>  <Mol_ID> (131)
163

>  <Formula> (131)
C18H18ClMnN2O4

>  <MolWeight> (131)
416.737569

>  <Item Name> (131)
EUK 134

>  <Catalog Number> (131)
S4261

>  <Synonyms> (131)
N/A

>  <Target> (131)
Beta Amyloid

>  <Form> (131)
Free Base

>  <URL> (131)
http://www.selleckchem.com/products/euk-134.html

>  <CAS Number> (131)
81065-76-1

>  <ALogP> (131)
3.526

>  <HBA_Count> (131)
4

>  <HBD_Count> (131)
0

>  <Num_RotatableBonds> (131)
2

>  <Name> (131)
s4261.cdx

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/10201610082D

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164

>  <Formula> (132)
C22H23ClF3N

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393.8729296

>  <Item Name> (132)
AMG-073 HCl (Cinacalcet hydrochloride)

>  <Catalog Number> (132)
S1260

>  <Synonyms> (132)
Mimpara, Sensipar

>  <Target> (132)
CaSR

>  <Form> (132)
Hydrochloride

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

>  <CAS Number> (132)
364782-34-3

>  <ALogP> (132)
6.338

>  <HBA_Count> (132)
0

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>  <Name> (132)
Cinacalcet Hydrochloride.cdx

$$$$
Celecoxib.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (133)
165

>  <Formula> (133)
C17H14F3N3O2S

>  <MolWeight> (133)
381.3721696

>  <Item Name> (133)
Celecoxib

>  <Catalog Number> (133)
S1261

>  <Synonyms> (133)
Celebrex, Celebra

>  <Target> (133)
COX

>  <Form> (133)
Free Base

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

>  <CAS Number> (133)
169590-42-5

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3

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1

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>  <Name> (133)
Celecoxib.cdx

$$$$
BMS-708163.cdx
csChFnd80/10201610082D

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Amisulpride

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S1280

>  <Synonyms> (138)
Solian

>  <Target> (138)
Dopamine Receptor

>  <Form> (138)
Free Base

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

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71675-85-9

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Amisulpride.cdx

$$$$
Aniracetam.cdx
csChFnd80/10201610082D

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C12H13NO3

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219.23652

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Aniracetam

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S1281

>  <Synonyms> (139)
Draganon, Sarpul, Ampamet

>  <Target> (139)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (139)
Free Base

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

>  <CAS Number> (139)
72432-10-1

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1.267

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3

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0

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Aniracetam.cdx

$$$$
Asenapine maleate.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (140)
174

>  <Formula> (140)
C21H20ClNO5

>  <MolWeight> (140)
401.8402

>  <Item Name> (140)
Asenapine maleate

>  <Catalog Number> (140)
S1283

>  <Synonyms> (140)
Saphris

>  <Target> (140)
Adrenergic Receptor, 5-HT Receptor

>  <Form> (140)
Maleate

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

>  <CAS Number> (140)
65576-45-6, 135883-08-8 (Maleic acid)

>  <ALogP> (140)
0.883

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Asenapine maleate.cdx

$$$$
Benazepril hydrochloride.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (141)
175

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C24H29ClN2O5

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Benazepril hydrochloride

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S1284

>  <Synonyms> (141)
Lotensin

>  <Target> (141)
RAAS

>  <Form> (141)
Hydrochloride

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

>  <CAS Number> (141)
86541-74-4

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1.003

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Benazepril hydrochloride.cdx

$$$$
Celastrol.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (142)
179

>  <Formula> (142)
C29H38O4

>  <MolWeight> (142)
450.60962

>  <Item Name> (142)
Celastrol

>  <Catalog Number> (142)
S1290

>  <Synonyms> (142)
N/A

>  <Target> (142)
Others

>  <Form> (142)
Free Base

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

>  <CAS Number> (142)
34157-83-0

>  <ALogP> (142)
5.475

>  <HBA_Count> (142)
2

>  <HBD_Count> (142)
1

>  <Num_RotatableBonds> (142)
1

>  <Name> (142)
Celastrol.cdx

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (143)
180

>  <Formula> (143)
C21H27Cl3N2O3

>  <MolWeight> (143)
461.80968

>  <Item Name> (143)
Cetirizine Dihydrochloride

>  <Catalog Number> (143)
S1291

>  <Synonyms> (143)
Zyrtec, Reactine

>  <Target> (143)
Histamine Receptor

>  <Form> (143)
Hydrochloride

>  <URL> (143)
http://www.selleckchem.com/products/Cetirizine-di-hcl.html

>  <CAS Number> (143)
83881-52-1

>  <ALogP> (143)
1.217

>  <HBA_Count> (143)
2

>  <HBD_Count> (143)
0

>  <Num_RotatableBonds> (143)
8

>  <Name> (143)
CETIRIZINE DI HCL.cdx

$$$$
Cilnidipine.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (144)
181

>  <Formula> (144)
C27H28N2O7

>  <MolWeight> (144)
492.52042

>  <Item Name> (144)
Cilnidipine

>  <Catalog Number> (144)
S1293

>  <Synonyms> (144)
FRC 8653

>  <Target> (144)
Calcium Channel

>  <Form> (144)
Free Base

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

>  <CAS Number> (144)
132203-70-4

>  <ALogP> (144)
3.686

>  <HBA_Count> (144)
5

>  <HBD_Count> (144)
1

>  <Num_RotatableBonds> (144)
12

>  <Name> (144)
Cilnidipine.cdx

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/10201610082D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (145)
185

>  <Formula> (145)
C21H24ClNO

>  <MolWeight> (145)
341.87436

>  <Item Name> (145)
Dapoxetine hydrochloride (Priligy)

>  <Catalog Number> (145)
S1869

>  <Synonyms> (145)
Priligy, LY-210448 hydrochloride

>  <Target> (145)
5-HT Receptor

>  <Form> (145)
Hydrochloride

>  <URL> (145)
http://www.selleckchem.com/products/Dapoxetine-hydrochloride(Priligy).html

>  <CAS Number> (145)
129938-20-1

>  <ALogP> (145)
4.917

>  <HBA_Count> (145)
1

>  <HBD_Count> (145)
0

>  <Num_RotatableBonds> (145)
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>  <Name> (145)
Dapoxetine hydrochloride.cdx

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (146)
186

>  <Formula> (146)
C10H8Cl3N3O

>  <MolWeight> (146)
292.54902

>  <Item Name> (146)
Anagrelide hydrochloride

>  <Catalog Number> (146)
S3172

>  <Synonyms> (146)
N/A

>  <Target> (146)
PDE

>  <Form> (146)
Hydrochloride

>  <URL> (146)
http://www.selleckchem.com/products/anagrelide-hydrochloride.html

>  <CAS Number> (146)
58579-51-4

>  <ALogP> (146)
2.347

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2

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1

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0

>  <Name> (146)
Anagrelide hydrochloride.cdx

$$$$
Felodipine.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (147)
188

>  <Formula> (147)
C18H19Cl2NO4

>  <MolWeight> (147)
384.25376

>  <Item Name> (147)
Felodipine (Plendil)

>  <Catalog Number> (147)
S1885

>  <Synonyms> (147)
Renedil, Feloday

>  <Target> (147)
NULL

>  <Form> (147)
Free Base

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

>  <CAS Number> (147)
72509-76-3

>  <ALogP> (147)
3.549

>  <HBA_Count> (147)
4

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1

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6

>  <Name> (147)
Felodipine.cdx

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (148)
200

>  <Formula> (148)
C14H10Cl2NNaO2

>  <MolWeight> (148)
318.13047

>  <Item Name> (148)
Diclofenac

>  <Catalog Number> (148)
S1903

>  <Synonyms> (148)
Voltaren, Solaraze, Ecofenac

>  <Target> (148)
COX

>  <Form> (148)
Sodium Salt

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

>  <CAS Number> (148)
15307-79-6

>  <ALogP> (148)
2.899

>  <HBA_Count> (148)
0

>  <HBD_Count> (148)
1

>  <Num_RotatableBonds> (148)
4

>  <Name> (148)
ARTHROTEC (diclofenac sodium).cdx

$$$$
Flutamide .cdx
csChFnd80/10201610082D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (149)
202

>  <Formula> (149)
C11H11F3N2O3

>  <MolWeight> (149)
276.2118496

>  <Item Name> (149)
Flutamide (Eulexin)

>  <Catalog Number> (149)
S1908

>  <Synonyms> (149)
Flutamin, Drogenil

>  <Target> (149)
P450

>  <Form> (149)
Free Base

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

>  <CAS Number> (149)
13311-84-7

>  <ALogP> (149)
2.916

>  <HBA_Count> (149)
1

>  <HBD_Count> (149)
1

>  <Num_RotatableBonds> (149)
4

>  <Name> (149)
Flutamide .cdx

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/10201610082D

 31 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (150)
203

>  <Formula> (150)
C24H25FNNaO4

>  <MolWeight> (150)
433.4477732

>  <Item Name> (150)
Fluvastatin sodium (Lescol)

>  <Catalog Number> (150)
S1909

>  <Synonyms> (150)
Vastin

>  <Target> (150)
HMG-CoA Reductase

>  <Form> (150)
Sodium

>  <URL> (150)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

>  <CAS Number> (150)
93957-55-2

>  <ALogP> (150)
2.77

>  <HBA_Count> (150)
0

>  <HBD_Count> (150)
2

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8

>  <Name> (150)
FLUVASTATIN SODIUM.cdx

$$$$
Irsogladine.cdx
csChFnd80/10201610082D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (151)
209

>  <Formula> (151)
C9H7Cl2N5

>  <MolWeight> (151)
256.09138

>  <Item Name> (151)
Irsogladine

>  <Catalog Number> (151)
S1929

>  <Synonyms> (151)
N/A

>  <Target> (151)
Others

>  <Form> (151)
Free Base

>  <URL> (151)
http://www.selleckchem.com/products/Irsogladine-maleate.html

>  <CAS Number> (151)
57381-26-7

>  <ALogP> (151)
2.443

>  <HBA_Count> (151)
3

>  <HBD_Count> (151)
2

>  <Num_RotatableBonds> (151)
1

>  <Name> (151)
Irsogladine.cdx

$$$$
Medetomidine hcl.cdx
csChFnd80/10201610082D

 16 16  0  0  0  0  0  0  0  0999 V2000
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    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
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 10  1  1  0  0  0  0
  2  5  1  0  0  0  0
  3  2  1  0  0  0  0
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  7  3  2  0  0  0  0
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 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
  6  8  1  0  0  0  0
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 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> (152)
212

>  <Formula> (152)
C13H17ClN2

>  <MolWeight> (152)
236.74048

>  <Item Name> (152)
Medetomidine HCl

>  <Catalog Number> (152)
S3060

>  <Synonyms> (152)
N/A

>  <Target> (152)
Adrenergic Receptor

>  <Form> (152)
HCl

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

>  <CAS Number> (152)
86347-15-1

>  <ALogP> (152)
3.515

>  <HBA_Count> (152)
1

>  <HBD_Count> (152)
1

>  <Num_RotatableBonds> (152)
2

>  <Name> (152)
Medetomidine hcl.cdx

$$$$
Prucalopride.cdx
csChFnd80/10201610082D

 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
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  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
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 11  3  2  0  0  0  0
 19  4  1  0  0  0  0
  6  4  1  0  0  0  0
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 13  6  1  0  0  0  0
 18  7  1  0  0  0  0
 12  8  1  0  0  0  0
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 21  9  1  0  0  0  0
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 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> (153)
213

>  <Formula> (153)
C18H26ClN3O3

>  <MolWeight> (153)
367.87034

>  <Item Name> (153)
Prucalopride

>  <Catalog Number> (153)
S2875

>  <Synonyms> (153)
N/A

>  <Target> (153)
5-HT Receptor

>  <Form> (153)
Free Base

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

>  <CAS Number> (153)
179474-81-8

>  <ALogP> (153)
1.056

>  <HBA_Count> (153)
3

>  <HBD_Count> (153)
2

>  <Num_RotatableBonds> (153)
6

>  <Name> (153)
Prucalopride.cdx

$$$$
Cilostazol.cdx
csChFnd80/10201610082D

 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
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (154)
214

>  <Formula> (154)
C20H27N5O2

>  <MolWeight> (154)
369.46068

>  <Item Name> (154)
Cilostazol

>  <Catalog Number> (154)
S1294

>  <Synonyms> (154)
Pletal

>  <Target> (154)
PDE

>  <Form> (154)
Free Base

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

>  <CAS Number> (154)
73963-72-1

>  <ALogP> (154)
3.23

>  <HBA_Count> (154)
5

>  <HBD_Count> (154)
1

>  <Num_RotatableBonds> (154)
7

>  <Name> (154)
Cilostazol.cdx

$$$$
Megestrol Acetate.cdx
csChFnd80/10201610082D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (155)
220

>  <Formula> (155)
C24H32O4

>  <MolWeight> (155)
384.50848

>  <Item Name> (155)
Megestrol Acetate

>  <Catalog Number> (155)
S1304

>  <Synonyms> (155)
Megace, Megace ES

>  <Target> (155)
Androgen Receptor

>  <Form> (155)
Acetate

>  <URL> (155)
http://www.selleckchem.com/products/Megestrol-Acetate.html

>  <CAS Number> (155)
595-33-5

>  <ALogP> (155)
3.505

>  <HBA_Count> (155)
4

>  <HBD_Count> (155)
0

>  <Num_RotatableBonds> (155)
3

>  <Name> (155)
Megestrol Acetate.cdx

$$$$
Alizarin.cdx
csChFnd80/10201610082D

 18 20  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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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (156)
224

>  <Formula> (156)
C14H8O4

>  <MolWeight> (156)
240.21092

>  <Item Name> (156)
Alizarin

>  <Catalog Number> (156)
S2526

>  <Synonyms> (156)
Rubia, alizarin crimson, crimson madder, rose madder

>  <Target> (156)
Others

>  <Form> (156)
Free Base

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

>  <CAS Number> (156)
72-48-0

>  <ALogP> (156)
2.324

>  <HBA_Count> (156)
2

>  <HBD_Count> (156)
2

>  <Num_RotatableBonds> (156)
0

>  <Name> (156)
Alizarin.cdx

$$$$
Costunolide.cdx
csChFnd80/10201610082D

 17 18  0  0  0  0  0  0  0  0999 V2000
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Telomerase

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Decadron

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IL Receptor

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Cardura, Carduran

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Adrenergic Receptor

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M  END
>  <Mol_ID> (161)
229

>  <Formula> (161)
C14H16N2O2

>  <MolWeight> (161)
244.28904

>  <Item Name> (161)
Etomidate

>  <Catalog Number> (161)
S1329

>  <Synonyms> (161)
Amidate

>  <Target> (161)
GABA Receptor

>  <Form> (161)
Free Base

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

>  <CAS Number> (161)
33125-97-2

>  <ALogP> (161)
2.379

>  <HBA_Count> (161)
3

>  <HBD_Count> (161)
0

>  <Num_RotatableBonds> (161)
5

>  <Name> (161)
Etomidate.cdx

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (162)
232

>  <Formula> (162)
C17H19ClF3NO

>  <MolWeight> (162)
345.7870696

>  <Item Name> (162)
Fluoxetine  HCl

>  <Catalog Number> (162)
S1333

>  <Synonyms> (162)
Prozac, Sarafem

>  <Target> (162)
5-HT Receptor

>  <Form> (162)
Hydrochloride

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

>  <CAS Number> (162)
56296-78-7

>  <ALogP> (162)
4.415

>  <HBA_Count> (162)
1

>  <HBD_Count> (162)
1

>  <Num_RotatableBonds> (162)
7

>  <Name> (162)
Fluoxetine hydrochloride.cdx

$$$$
Genistein.cdx
csChFnd80/10201610082D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (163)
235

>  <Formula> (163)
C15H10O5

>  <MolWeight> (163)
270.2369

>  <Item Name> (163)
Genistein

>  <Catalog Number> (163)
S1342

>  <Synonyms> (163)
N/A

>  <Target> (163)
Topoisomerase
EGFR

>  <Form> (163)
Free Base

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

>  <CAS Number> (163)
446-72-0

>  <ALogP> (163)
2.14

>  <HBA_Count> (163)
2

>  <HBD_Count> (163)
3

>  <Num_RotatableBonds> (163)
1

>  <Name> (163)
Genistein.cdx

$$$$
Glimepiride.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (164)
237

>  <Formula> (164)
C24H34N4O5S

>  <MolWeight> (164)
490.61556

>  <Item Name> (164)
Glimepiride

>  <Catalog Number> (164)
S1344

>  <Synonyms> (164)
Amaryl, Glista OD

>  <Target> (164)
DPP-4

>  <Form> (164)
Free Base

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

>  <CAS Number> (164)
93479-97-1

>  <ALogP> (164)
3.781

>  <HBA_Count> (164)
5

>  <HBD_Count> (164)
3

>  <Num_RotatableBonds> (164)
7

>  <Name> (164)
Glimepiride.cdx

$$$$
TG100-115.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (165)
238

>  <Formula> (165)
C18H14N6O2

>  <MolWeight> (165)
346.34276

>  <Item Name> (165)
TG100-115

>  <Catalog Number> (165)
S1352

>  <Synonyms> (165)
N/A

>  <Target> (165)
PI3K

>  <Form> (165)
Free Base

>  <URL> (165)
http://www.selleckchem.com/products/TG100-115.html

>  <CAS Number> (165)
677297-51-7

>  <ALogP> (165)
2.687

>  <HBA_Count> (165)
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>  <Name> (165)
TG100-115.cdx

$$$$
Ketoconazole.cdx
csChFnd80/10201610082D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (166)
239

>  <Formula> (166)
C26H28Cl2N4O4

>  <MolWeight> (166)
531.43092

>  <Item Name> (166)
Ketoconazole

>  <Catalog Number> (166)
S1353

>  <Synonyms> (166)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (166)
P450

>  <Form> (166)
Free Base

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

>  <CAS Number> (166)
65277-42-1

>  <ALogP> (166)
3.61

>  <HBA_Count> (166)
5

>  <HBD_Count> (166)
0

>  <Num_RotatableBonds> (166)
7

>  <Name> (166)
Ketoconazole.cdx

$$$$
Lansoprazole.cdx
csChFnd80/10201610082D

 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> (167)
240

>  <Formula> (167)
C16H14F3N3O2S

>  <MolWeight> (167)
369.3614696

>  <Item Name> (167)
Lansoprazole

>  <Catalog Number> (167)
S1354

>  <Synonyms> (167)
Prevacid, Prevacid NapraPAC, Prevacid SoluTab

>  <Target> (167)
Proton Pump

>  <Form> (167)
Free Base

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

>  <CAS Number> (167)
103577-45-3

>  <ALogP> (167)
3.442

>  <HBA_Count> (167)
4

>  <HBD_Count> (167)
1

>  <Num_RotatableBonds> (167)
6

>  <Name> (167)
Lansoprazole.cdx

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/10201610082D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (168)
242

>  <Formula> (168)
C22H23ClN2O2

>  <MolWeight> (168)
382.88322

>  <Item Name> (168)
Loratadine

>  <Catalog Number> (168)
S1358

>  <Synonyms> (168)
Alavert, Claritin

>  <Target> (168)
Histamine Receptor

>  <Form> (168)
Free Base

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

>  <CAS Number> (168)
79794-75-5

>  <ALogP> (168)
5

>  <HBA_Count> (168)
3

>  <HBD_Count> (168)
0

>  <Num_RotatableBonds> (168)
2

>  <Name> (168)
Loratadine(Alavert, Claritin).cdx

$$$$
mgcd265.cdx
csChFnd80/10201610082D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (169)
243

>  <Formula> (169)
C26H20FN5O2S2

>  <MolWeight> (169)
517.5977032

>  <Item Name> (169)
MGCD-265

>  <Catalog Number> (169)
S1361

>  <Synonyms> (169)
N/A

>  <Target> (169)
c-Met, VEGFR, Tie-2

>  <Form> (169)
Free Base

>  <URL> (169)
http://www.selleckchem.com/products/MGCD-265.html

>  <CAS Number> (169)
875337-44-3

>  <ALogP> (169)
6.037

>  <HBA_Count> (169)
4

>  <HBD_Count> (169)
2

>  <Num_RotatableBonds> (169)
8

>  <Name> (169)
mgcd265.cdx

$$$$
ON-01910.cdx
csChFnd80/10201610082D

 32 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (174)
252

>  <Formula> (174)
C21H26O2

>  <MolWeight> (174)
310.42994

>  <Item Name> (174)
Gestodene

>  <Catalog Number> (174)
S1376

>  <Synonyms> (174)
N/A

>  <Target> (174)
Estrogen/progestogen Receptor

>  <Form> (174)
Free Base

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

>  <CAS Number> (174)
60282-87-3

>  <ALogP> (174)
4.462

>  <HBA_Count> (174)
1

>  <HBD_Count> (174)
0

>  <Num_RotatableBonds> (174)
1

>  <Name> (174)
Gestodene.cdx

$$$$
Drospirenone.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (175)
253

>  <Formula> (175)
C24H30O3

>  <MolWeight> (175)
366.4932

>  <Item Name> (175)
Drospirenone

>  <Catalog Number> (175)
S1377

>  <Synonyms> (175)
Angeliq

>  <Target> (175)
Estrogen/progestogen Receptor

>  <Form> (175)
Free Base

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

>  <CAS Number> (175)
67392-87-4

>  <ALogP> (175)
3.383

>  <HBA_Count> (175)
3

>  <HBD_Count> (175)
0

>  <Num_RotatableBonds> (175)
0

>  <Name> (175)
Drospirenone.cdx

$$$$
Isotretinoin.cdx
csChFnd80/10201610082D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (176)
254

>  <Formula> (176)
C20H28O2

>  <MolWeight> (176)
300.43512

>  <Item Name> (176)
Isotretinoin

>  <Catalog Number> (176)
S1379

>  <Synonyms> (176)
Accutane, Amnesteem, Claravis, Sotret

>  <Target> (176)
Hydroxylase

>  <Form> (176)
Free Base

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

>  <CAS Number> (176)
4759-48-2

>  <ALogP> (176)
5.551

>  <HBA_Count> (176)
1

>  <HBD_Count> (176)
0

>  <Num_RotatableBonds> (176)
5

>  <Name> (176)
Isotretinoin.cdx

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/10201610082D

 46 49  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (177)
255

>  <Formula> (177)
C37H48N4O5

>  <MolWeight> (177)
628.80082

>  <Item Name> (177)
Lopinavir (ABT-378)

>  <Catalog Number> (177)
S1380

>  <Synonyms> (177)
ABT-378

>  <Target> (177)
HIV Protease

>  <Form> (177)
Free Base

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

>  <CAS Number> (177)
192725-17-0

>  <ALogP> (177)
4.926

>  <HBA_Count> (177)
4

>  <HBD_Count> (177)
4

>  <Num_RotatableBonds> (177)
15

>  <Name> (177)
LOPINAVIR (lopinavir).cdx

$$$$
Mianserin hydrochloride.cdx
csChFnd80/10201610082D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.7824    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    1.9510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611    2.7824    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3135    4.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    5.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    4.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225    3.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598    1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011    0.8313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443    2.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5922    4.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7484    6.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    6.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9798    0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7178    2.8043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  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  1  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
  5 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 18  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (178)
257

>  <Formula> (178)
C18H21ClN2

>  <MolWeight> (178)
300.82574

>  <Item Name> (178)
Mianserin hydrochloride

>  <Catalog Number> (178)
S1382

>  <Synonyms> (178)
Bolvidon, Norval, Tolvon

>  <Target> (178)
Others

>  <Form> (178)
Hydrochloride

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

>  <CAS Number> (178)
21535-47-7

>  <ALogP> (178)
4.088

>  <HBA_Count> (178)
0

>  <HBD_Count> (178)
0

>  <Num_RotatableBonds> (178)
0

>  <Name> (178)
Mianserin hydrochloride.cdx

$$$$
Mosapride citrate.cdx
csChFnd80/10201610082D

 42 43  0  0  0  0  0  0  0  0999 V2000
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    3.6331    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413   10.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7488    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    5.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2172    3.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    5.9537    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5045    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7170    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3416    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7581    0.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4958    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
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  7 11  2  0  0  0  0
  1 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
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 21 10  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  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
 35 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 31 41  2  0  0  0  0
 33 42  1  0  0  0  0
M  END
>  <Mol_ID> (179)
258

>  <Formula> (179)
C27H33ClFN3O10

>  <MolWeight> (179)
614.0164232

>  <Item Name> (179)
Mosapride citrate

>  <Catalog Number> (179)
S1385

>  <Synonyms> (179)
TAK-370, AS-4370, Gasmot

>  <Target> (179)
5-HT Receptor

>  <Form> (179)
Citrate

>  <URL> (179)
http://www.selleckchem.com/products/Mosapride-citrate.html

>  <CAS Number> (179)
112885-42-4

>  <ALogP> (179)
-1.422

>  <HBA_Count> (179)
6

>  <HBD_Count> (179)
2

>  <Num_RotatableBonds> (179)
12

>  <Name> (179)
Mosapride citrate.cdx

$$$$
Nafamostat mesylate.cdx
csChFnd80/10201610082D

 36 36  0  0  0  0  0  0  0  0999 V2000
    6.2879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  2  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (180)
259

>  <Formula> (180)
C21H25N5O8S2

>  <MolWeight> (180)
539.5819

>  <Item Name> (180)
Nafamostat mesylate

>  <Catalog Number> (180)
S1386

>  <Synonyms> (180)
Futhan, FUT-175

>  <Target> (180)
Proteasome

>  <Form> (180)
Mesylate

>  <URL> (180)
http://www.selleckchem.com/products/Nafamostat-mesylate.html

>  <CAS Number> (180)
82956-11-4

>  <ALogP> (180)
1.364

>  <HBA_Count> (180)
2

>  <HBD_Count> (180)
3

>  <Num_RotatableBonds> (180)
6

>  <Name> (180)
Nafamostat mesylate.cdx

$$$$
Omeprazole.cdx
csChFnd80/10201610082D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (181)
261

>  <Formula> (181)
C17H19N3O3S

>  <MolWeight> (181)
345.41606

>  <Item Name> (181)
Omeprazole (Prilosec)

>  <Catalog Number> (181)
S1389

>  <Synonyms> (181)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (181)
Proton Pump, ATPase

>  <Form> (181)
Free Base

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

>  <CAS Number> (181)
73590-58-6

>  <ALogP> (181)
2.904

>  <HBA_Count> (181)
5

>  <HBD_Count> (181)
1

>  <Num_RotatableBonds> (181)
5

>  <Name> (181)
Omeprazole.cdx

$$$$
Pelitinib.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (182)
263

>  <Formula> (182)
C24H23ClFN5O2

>  <MolWeight> (182)
467.9231232

>  <Item Name> (182)
Pelitinib (EKB-569)

>  <Catalog Number> (182)
S1392

>  <Synonyms> (182)
WAY-EKB 569

>  <Target> (182)
EGFR

>  <Form> (182)
Free Base

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

>  <CAS Number> (182)
257933-82-7

>  <ALogP> (182)
4.455

>  <HBA_Count> (182)
3

>  <HBD_Count> (182)
2

>  <Num_RotatableBonds> (182)
8

>  <Name> (182)
Pelitinib.cdx

$$$$
resveratrol.cdx
csChFnd80/10201610082D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (183)
265

>  <Formula> (183)
C14H12O3

>  <MolWeight> (183)
228.24328

>  <Item Name> (183)
Resveratrol

>  <Catalog Number> (183)
S1396

>  <Synonyms> (183)
N/A

>  <Target> (183)
Sirtuin

>  <Form> (183)
Free Base

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

>  <CAS Number> (183)
501-36-0

>  <ALogP> (183)
3.09

>  <HBA_Count> (183)
0

>  <HBD_Count> (183)
3

>  <Num_RotatableBonds> (183)
2

>  <Name> (183)
resveratrol.cdx

$$$$
Rocuronium bromide.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (184)
266

>  <Formula> (184)
C32H53BrN2O4

>  <MolWeight> (184)
609.67822

>  <Item Name> (184)
Rocuronium bromide

>  <Catalog Number> (184)
S1397

>  <Synonyms> (184)
Zemuron, Esmeron

>  <Target> (184)
AChR

>  <Form> (184)
Bromide

>  <URL> (184)
http://www.selleckchem.com/products/Rocuronium-bromide.html

>  <CAS Number> (184)
119302-91-9

>  <ALogP> (184)
0.282

>  <HBA_Count> (184)
3

>  <HBD_Count> (184)
1

>  <Num_RotatableBonds> (184)
6

>  <Name> (184)
Rocuronium bromide.cdx

$$$$
Stavudine.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (185)
267

>  <Formula> (185)
C10H12N2O4

>  <MolWeight> (185)
224.21328

>  <Item Name> (185)
Stavudine

>  <Catalog Number> (185)
S1398

>  <Synonyms> (185)
Zerit

>  <Target> (185)
Reverse Transcriptase

>  <Form> (185)
Free Base

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

>  <CAS Number> (185)
3056-17-5

>  <ALogP> (185)
-0.515

>  <HBA_Count> (185)
3

>  <HBD_Count> (185)
2

>  <Num_RotatableBonds> (185)
2

>  <Name> (185)
Stavudine.cdx

$$$$
Tenofovir(PMPA).cdx
csChFnd80/10201610082D

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Tenofovir (Viread)

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S1401

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Viread

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Reverse Transcriptase

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Free Base

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Tenofovir(PMPA).cdx

$$$$
S1130.cdx
csChFnd80/10201610082D

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270

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C20H19BrN4O3

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YM155 (Sepantronium Bromide)

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S1130

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N/A

>  <Target> (187)
Survivin

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Free Base

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781661-94-7

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S1130.cdx

$$$$
Trilostane.cdx
csChFnd80/10201610082D

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272

>  <Formula> (188)
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>  <Item Name> (188)
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S1404

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Vetoryl

>  <Target> (188)
Dehydrogenase

>  <Form> (188)
Free Base

>  <URL> (188)
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13647-35-3

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Trilostane.cdx

$$$$
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csChFnd80/10201610082D

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277

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Iscover

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P2 Receptor

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>  <URL> (189)
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>  <CAS Number> (189)
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Clopidogrel bisulfate.cdx

$$$$
Droxinostat.cdx
csChFnd80/10201610082D

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279

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N/A

>  <Target> (190)
HDAC

>  <Form> (190)
Free Base

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99873-43-5

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2

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>  <Name> (190)
Droxinostat.cdx

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (191)
280

>  <Formula> (191)
C24H35Cl2N3O4

>  <MolWeight> (191)
500.4584

>  <Item Name> (191)
Ranolazine dihydrochloride

>  <Catalog Number> (191)
S1425

>  <Synonyms> (191)
RS 43285-193, RS-43285, Ranexa, renolazine

>  <Target> (191)
Calcium Channel

>  <Form> (191)
Dihydrochloride

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

>  <CAS Number> (191)
95635-56-6

>  <ALogP> (191)
3.755

>  <HBA_Count> (191)
3

>  <HBD_Count> (191)
2

>  <Num_RotatableBonds> (191)
9

>  <Name> (191)
Ranolazine dihydrochloride.cdx

$$$$
Repaglinide.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (192)
281

>  <Formula> (192)
C27H36N2O4

>  <MolWeight> (192)
452.58574

>  <Item Name> (192)
Repaglinide

>  <Catalog Number> (192)
S1426

>  <Synonyms> (192)
Prandin, GlucoNorm, NovoNorm

>  <Target> (192)
Potassium Channel

>  <Form> (192)
Free Base

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

>  <CAS Number> (192)
135062-02-1

>  <ALogP> (192)
5.307

>  <HBA_Count> (192)
3

>  <HBD_Count> (192)
1

>  <Num_RotatableBonds> (192)
10

>  <Name> (192)
Repaglinide.cdx

$$$$
Rolipram.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (193)
282

>  <Formula> (193)
C16H21NO3

>  <MolWeight> (193)
275.34284

>  <Item Name> (193)
Rolipram

>  <Catalog Number> (193)
S1430

>  <Synonyms> (193)
N/A

>  <Target> (193)
PDE

>  <Form> (193)
Free Base

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

>  <CAS Number> (193)
61413-54-5

>  <ALogP> (193)
2.349

>  <HBA_Count> (193)
3

>  <HBD_Count> (193)
1

>  <Num_RotatableBonds> (193)
4

>  <Name> (193)
Rolipram.cdx

$$$$
A 922500.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (194)
283

>  <Formula> (194)
C26H24N2O4

>  <MolWeight> (194)
428.47976

>  <Item Name> (194)
A 922500

>  <Catalog Number> (194)
S2674

>  <Synonyms> (194)
N/A

>  <Target> (194)
Diacylglycerol Acyltransferase 1

>  <Form> (194)
Free Base

>  <URL> (194)
http://www.selleckchem.com/products/a-922500.html

>  <CAS Number> (194)
959122-11-3

>  <ALogP> (194)
4.636

>  <HBA_Count> (194)
3

>  <HBD_Count> (194)
2

>  <Num_RotatableBonds> (194)
6

>  <Name> (194)
A 922500.cdx

$$$$
Sildenafil citrate.cdx
csChFnd80/10201610082D

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    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
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   10.0578    7.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  2  3  1  0  0  0  0
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 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
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 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 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> (195)
284

>  <Formula> (195)
C28H38N6O11S

>  <MolWeight> (195)
666.69992

>  <Item Name> (195)
Sildenafil citrate

>  <Catalog Number> (195)
S1431

>  <Synonyms> (195)
Viagra, Revatio

>  <Target> (195)
PDE

>  <Form> (195)
Citrate

>  <URL> (195)
http://www.selleckchem.com/products/Sildenafil-citrate.html

>  <CAS Number> (195)
171599-83-0

>  <ALogP> (195)
-2.107

>  <HBA_Count> (195)
9

>  <HBD_Count> (195)
1

>  <Num_RotatableBonds> (195)
12

>  <Name> (195)
Sildenafil citrate.cdx

$$$$

csChFnd80/10201610082D

 28 28  0  0  0  0  0  0  0  0999 V2000
    7.6498   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0832   -8.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0832   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4193   -9.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2450   -7.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   20.6143   -7.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7645   -5.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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> (196)
285

>  <Formula> (196)
C18H27N3O6S

>  <MolWeight> (196)
413.48848

>  <Item Name> (196)
Sumatriptan succinate

>  <Catalog Number> (196)
S1432

>  <Synonyms> (196)
Imigran, mitrex, Imitrex, Suminat, Sumitrex

>  <Target> (196)
5-HT Receptor

>  <Form> (196)
Succinate

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

>  <CAS Number> (196)
103628-48-4

>  <ALogP> (196)
-1.958

>  <HBA_Count> (196)
4

>  <HBD_Count> (196)
2

>  <Num_RotatableBonds> (196)
9

$$$$
Tianeptine sodium salt.cdx
csChFnd80/10201610082D

 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
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    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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  2  0  0  0  0
  7 12  1  0  0  0  0
  6 13  2  0  0  0  0
  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
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
>  <Mol_ID> (197)
286

>  <Formula> (197)
C21H24ClN2NaO4S

>  <MolWeight> (197)
458.93403

>  <Item Name> (197)
Tianeptine sodium

>  <Catalog Number> (197)
S1436

>  <Synonyms> (197)
Stablon, Coaxil, Tatinol

>  <Target> (197)
5-HT Receptor

>  <Form> (197)
Sodium Salt

>  <URL> (197)
http://www.selleckchem.com/products/Tianeptine-sodium-salt.html

>  <CAS Number> (197)
30123-17-2

>  <ALogP> (197)
2.453

>  <HBA_Count> (197)
2

>  <HBD_Count> (197)
1

>  <Num_RotatableBonds> (197)
8

>  <Name> (197)
Tianeptine sodium salt.cdx

$$$$
Topiramate.cdx
csChFnd80/10201610082D

 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
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   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> (198)
287

>  <Formula> (198)
C12H21NO8S

>  <MolWeight> (198)
339.36204

>  <Item Name> (198)
Topiramate

>  <Catalog Number> (198)
S1438

>  <Synonyms> (198)
Topamax

>  <Target> (198)
Carbonic Anhydrase

>  <Form> (198)
Free Base

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

>  <CAS Number> (198)
97240-79-4

>  <ALogP> (198)
-1.932

>  <HBA_Count> (198)
6

>  <HBD_Count> (198)
1

>  <Num_RotatableBonds> (198)
3

>  <Name> (198)
Topiramate.cdx

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/10201610082D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.0115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4322    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (199)
289

>  <Formula> (199)
C17H28ClNO2

>  <MolWeight> (199)
313.86272

>  <Item Name> (199)
Venlafaxine

>  <Catalog Number> (199)
S1441

>  <Synonyms> (199)
Effexor, Efexor

>  <Target> (199)
5-HT Receptor

>  <Form> (199)
Hydrochloride

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

>  <CAS Number> (199)
99300-78-4

>  <ALogP> (199)
3.404

>  <HBA_Count> (199)
1

>  <HBD_Count> (199)
0

>  <Num_RotatableBonds> (199)
5

>  <Name> (199)
Venlafaxine hydrochloride.cdx

$$$$
Voriconazole.cdx
csChFnd80/10201610082D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    6.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    7.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    7.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    8.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    9.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    8.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  6  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (200)
290

>  <Formula> (200)
C16H14F3N5O

>  <MolWeight> (200)
349.3104696

>  <Item Name> (200)
Voriconazole

>  <Catalog Number> (200)
S1442

>  <Synonyms> (200)
Vfend

>  <Target> (200)
P450

>  <Form> (200)
Free Base

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

>  <CAS Number> (200)
137234-62-9

>  <ALogP> (200)
2.071

>  <HBA_Count> (200)
4

>  <HBD_Count> (200)
0

>  <Num_RotatableBonds> (200)
5

>  <Name> (200)
Voriconazole.cdx

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/10201610082D

 42 46  0  0  0  0  0  0  0  0999 V2000
   10.8867    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    6.2903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (201)
294

>  <Formula> (201)
C31H31ClFN7O2

>  <MolWeight> (201)
588.0749432

>  <Item Name> (201)
Aurora A Inhibitor I

>  <Catalog Number> (201)
S1451

>  <Synonyms> (201)
N/A

>  <Target> (201)
Aurora Kinase

>  <Form> (201)
Free Base

>  <URL> (201)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

>  <CAS Number> (201)
1158838-45-9

>  <ALogP> (201)
5.621

>  <HBA_Count> (201)
4

>  <HBD_Count> (201)
3

>  <Num_RotatableBonds> (201)
9

>  <Name> (201)
Aurora A Inhibitor I.cdx

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/10201610082D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
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 18 11  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 31 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (202)
295

>  <Formula> (202)
C30H33ClN4O2

>  <MolWeight> (202)
517.06162

>  <Item Name> (202)
Ispinesib (SB-715992)

>  <Catalog Number> (202)
S1452

>  <Synonyms> (202)
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Kinesin

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Free Base

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336113-53-2

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Farnesyltransferase, Ras

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Tipifarnib.cdx

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Aurora Kinase

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HIF

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Free Base

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Moxifloxacin hydrochloride

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Avelox, Avalox

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Topoisomerase

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Hydrochloride

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$$$$
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BRN 5702132, RP-32705

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ATPase

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Free Base

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http://www.selleckchem.com/products/Oligomycin-A.html

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579-13-5

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Oligomycin A.cdx

$$$$
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csChFnd80/10201610082D

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HCV Protease

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Free Base

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1026785-55-6

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VX-222.cdx

$$$$
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316

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>  <Item Name> (217)
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RS-33295-198

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P-gp

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Hydrochloride

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167465-36-3

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LY-335979.cdx

$$$$
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M  END
>  <Mol_ID> (222)
322

>  <Formula> (222)
C19H31N5O2

>  <MolWeight> (222)
361.48174

>  <Item Name> (222)
PHA-793887

>  <Catalog Number> (222)
S1487

>  <Synonyms> (222)
N/A

>  <Target> (222)
CDK

>  <Form> (222)
Free Base

>  <URL> (222)
http://www.selleckchem.com/products/PHA-793887.html

>  <CAS Number> (222)
718630-59-2

>  <ALogP> (222)
1.895

>  <HBA_Count> (222)
3

>  <HBD_Count> (222)
2

>  <Num_RotatableBonds> (222)
4

>  <Name> (222)
PHA-793887.cdx

$$$$
Naratriptan Hydrochloride.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (223)
323

>  <Formula> (223)
C17H26ClN3O2S

>  <MolWeight> (223)
371.92524

>  <Item Name> (223)
Naratriptan HCl

>  <Catalog Number> (223)
S1488

>  <Synonyms> (223)
Amerge, Naramig

>  <Target> (223)
5-HT Receptor

>  <Form> (223)
Free Base

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

>  <CAS Number> (223)
143388-64-1

>  <ALogP> (223)
2.435

>  <HBA_Count> (223)
2

>  <HBD_Count> (223)
2

>  <Num_RotatableBonds> (223)
5

>  <Name> (223)
Naratriptan Hydrochloride.cdx

$$$$

csChFnd80/10201610082D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (224)
324

>  <Formula> (224)
C14H16ClN3O4S2

>  <MolWeight> (224)
389.87754

>  <Item Name> (224)
PIK-93

>  <Catalog Number> (224)
S1489

>  <Synonyms> (224)
N/A

>  <Target> (224)
PI3K, VEGFR

>  <Form> (224)
Free Base

>  <URL> (224)
http://www.selleckchem.com/products/PIK-93.html

>  <CAS Number> (224)
593960-11-3

>  <ALogP> (224)
1.076

>  <HBA_Count> (224)
4

>  <HBD_Count> (224)
3

>  <Num_RotatableBonds> (224)
6

$$$$
AP24534.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (225)
325

>  <Formula> (225)
C29H27F3N6O

>  <MolWeight> (225)
532.5594896

>  <Item Name> (225)
Ponatinib (AP24534)

>  <Catalog Number> (225)
S1490

>  <Synonyms> (225)
N/A

>  <Target> (225)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

>  <Form> (225)
Free Base

>  <URL> (225)
http://www.selleckchem.com/products/AP24534.html

>  <CAS Number> (225)
943319-70-8

>  <ALogP> (225)
4.884

>  <HBA_Count> (225)
3

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1

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7

>  <Name> (225)
AP24534.cdx

$$$$
Fludarabine.cdx
csChFnd80/10201610082D

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326

>  <Formula> (226)
C10H12FN5O4

>  <MolWeight> (226)
285.2317832

>  <Item Name> (226)
Fludarabine (Fludara)

>  <Catalog Number> (226)
S1491

>  <Synonyms> (226)
F-ara-A, NSC 118218

>  <Target> (226)
STAT, DNA/RNA Synthesis

>  <Form> (226)
Free Base

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

>  <CAS Number> (226)
21679-14-1

>  <ALogP> (226)
-1.312

>  <HBA_Count> (226)
4

>  <HBD_Count> (226)
4

>  <Num_RotatableBonds> (226)
2

>  <Name> (226)
Fludarabine.cdx

$$$$
LY2228820.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (227)
327

>  <Formula> (227)
C26H37FN6O6S2

>  <MolWeight> (227)
612.7369832

>  <Item Name> (227)
LY2228820

>  <Catalog Number> (227)
S1494

>  <Synonyms> (227)
N/A

>  <Target> (227)
p38 MAPK

>  <Form> (227)
Mesylate

>  <URL> (227)
http://www.selleckchem.com/products/LY2228820.html

>  <CAS Number> (227)
862507-23-1

>  <ALogP> (227)
5.117

>  <HBA_Count> (227)
3

>  <HBD_Count> (227)
2

>  <Num_RotatableBonds> (227)
5

>  <Name> (227)
LY2228820.cdx

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (228)
329

>  <Formula> (228)
C23H31NO7

>  <MolWeight> (228)
433.49474

>  <Item Name> (228)
Mycophenolate mofetil (CellCept)

>  <Catalog Number> (228)
S1501

>  <Synonyms> (228)
CellCept, RS 61443, TM-MMF

>  <Target> (228)
Others

>  <Form> (228)
Free Base

>  <URL> (228)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

>  <CAS Number> (228)
128794-94-5

>  <ALogP> (228)
3.209

>  <HBA_Count> (228)
6

>  <HBD_Count> (228)
1

>  <Num_RotatableBonds> (228)
10

>  <Name> (228)
CELLCEPT (mycophenolate mofetil).cdx

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/10201610082D

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>  <Mol_ID> (229)
330

>  <Formula> (229)
C10H14N4O4

>  <MolWeight> (229)
254.24256

>  <Item Name> (229)
Dyphylline (Dilor)

>  <Catalog Number> (229)
S1504

>  <Synonyms> (229)
Neothylline, Lufyllin, diprophylline

>  <Target> (229)
PDE

>  <Form> (229)
Free Base

>  <URL> (229)
http://www.selleckchem.com/products/Dyphylline(Dilor).html

>  <CAS Number> (229)
479-18-5

>  <ALogP> (229)
-1.151

>  <HBA_Count> (229)
3

>  <HBD_Count> (229)
2

>  <Num_RotatableBonds> (229)
3

>  <Name> (229)
NEOTHYLLINE (dyphylline).cdx

$$$$
CIALIS (tadalafil).cdx
csChFnd80/10201610082D

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Syk

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841290-80-0

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csChFnd80/10201610082D

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VDA

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117570-53-3

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DMXAA.cdx

$$$$
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csChFnd80/10201610082D

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352

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C21H25ClO6

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408.8726

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Dapagliflozin

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S1548

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BMS-512148

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SGLT

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Free Base

>  <URL> (244)
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461432-26-8

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2.409

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>  <Name> (244)
Dapagliflozin (BMS-512148).cdx

$$$$
Pimobendan.cdx
csChFnd80/10201610082D

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$$$$
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C38H69NO13

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Clarithromycin (Biaxin, Klacid)

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S2555

>  <Synonyms> (246)
Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari

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P450

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Free Base

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

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81103-11-9

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Clarithromycin.cdx

$$$$
AZD 8055.cdx
csChFnd80/10201610082D

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357

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AZD8055

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mTOR

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Free Base

>  <URL> (247)
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>  <CAS Number> (247)
1009298-09-2

>  <ALogP> (247)
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>  <Name> (247)
AZD 8055.cdx

$$$$
EX527.cdx
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C13H13ClN2O

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S1541

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SEN0014196

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Sirtuin

>  <Form> (248)
Free Base

>  <URL> (248)
http://www.selleckchem.com/products/EX-527.html

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49843-98-3

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EX527.cdx

$$$$
PHT-427.cdx
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Akt, PDK-1

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1191951-57-1

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>  <Name> (249)
PHT-427.cdx

$$$$
KRN633.cdx
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TNF-alpha, COX

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ALVESCO (ciclesonide).cdx

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MEK

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Free Base

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391210-00-7

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PD318088.cdx

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KU-60019.cdx
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368

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C30H33N3O5S

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ATM

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Free Base

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KU-60019.cdx

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BS-181.cdx
csChFnd80/10201610082D

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C22H33ClN6

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BS-181 HCl

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CDK

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BS-181.cdx

$$$$
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M  END
>  <Mol_ID> (258)
370

>  <Formula> (258)
C14H18ClN3O2S

>  <MolWeight> (258)
327.82962

>  <Item Name> (258)
Fasudil HCl (HA-1077)

>  <Catalog Number> (258)
S1573

>  <Synonyms> (258)
AT-877

>  <Target> (258)
ROCK

>  <Form> (258)
Hydrochloride

>  <URL> (258)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

>  <CAS Number> (258)
105628-07-7

>  <ALogP> (258)
0.57

>  <HBA_Count> (258)
3

>  <HBD_Count> (258)
1

>  <Num_RotatableBonds> (258)
2

>  <Name> (258)
Fasudil HCl.cdx

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/10201610082D

 39 43  0  0  0  0  0  0  0  0999 V2000
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 38 14  1  0  0  0  0
 31 39  1  0  0  0  0
M  END
>  <Mol_ID> (259)
371

>  <Formula> (259)
C31H37N5O3

>  <MolWeight> (259)
527.65718

>  <Item Name> (259)
BIRB 796 (Doramapimod)

>  <Catalog Number> (259)
S1574

>  <Synonyms> (259)
N/A

>  <Target> (259)
p38 MAPK

>  <Form> (259)
Free Base

>  <URL> (259)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

>  <CAS Number> (259)
285983-48-4

>  <ALogP> (259)
5.907

>  <HBA_Count> (259)
4

>  <HBD_Count> (259)
2

>  <Num_RotatableBonds> (259)
8

>  <Name> (259)
BIRB 796 (Doramapimod).cdx

$$$$
RO4929097.cdx
csChFnd80/10201610082D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.4687    5.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    4.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (260)
372

>  <Formula> (260)
C22H20F5N3O3

>  <MolWeight> (260)
469.404516

>  <Item Name> (260)
RO4929097

>  <Catalog Number> (260)
S1575

>  <Synonyms> (260)
RO-4929097

>  <Target> (260)
Y-Secretase

>  <Form> (260)
Free Base

>  <URL> (260)
http://www.selleckchem.com/products/RO4929097.html

>  <CAS Number> (260)
847925-91-1

>  <ALogP> (260)
3.184

>  <HBA_Count> (260)
3

>  <HBD_Count> (260)
3

>  <Num_RotatableBonds> (260)
6

>  <Name> (260)
RO4929097.cdx

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/10201610082D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (261)
373

>  <Formula> (261)
C26H21N3O2S

>  <MolWeight> (261)
439.52884

>  <Item Name> (261)
Tie2 kinase inhibitor

>  <Catalog Number> (261)
S1577

>  <Synonyms> (261)
N/A

>  <Target> (261)
Tie-2

>  <Form> (261)
Free Base

>  <URL> (261)
http://www.selleckchem.com/products/Tie2-kinase-inhibitor.html

>  <CAS Number> (261)
948557-43-5

>  <ALogP> (261)
4.57

>  <HBA_Count> (261)
4

>  <HBD_Count> (261)
1

>  <Num_RotatableBonds> (261)
5

>  <Name> (261)
Tie 2k inase inhibitor.cdx

$$$$
Altrenogest.cdx
csChFnd80/10201610082D

 25 28  0  0  0  0  0  0  0  0999 V2000
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N/A

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Estrogen/progestogen Receptor

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Free Base

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

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850-52-2

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$$$$
Apixaban.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (263)
376

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C25H25N5O4

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459.4971

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Apixaban

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S1593

>  <Synonyms> (263)
N/A

>  <Target> (263)
Factor Xa

>  <Form> (263)
Free Base

>  <URL> (263)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

>  <CAS Number> (263)
503612-47-3

>  <ALogP> (263)
2.865

>  <HBA_Count> (263)
5

>  <HBD_Count> (263)
1

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5

>  <Name> (263)
Apixaban.cdx

$$$$
Semagacestat.cdx
csChFnd80/10201610082D

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C19H27N3O4

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361.43538

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Semagacestat (LY450139)

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S1594

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LY-450139, LY450139

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Gamma-secretase

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Free Base

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http://www.selleckchem.com/products/Semagacestat(LY450139).html

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425386-60-3

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0.632

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3

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3

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5

>  <Name> (264)
Semagacestat.cdx

$$$$

csChFnd80/10201610082D

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NVP-BSK805 2HCl

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N/A

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JAK

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HCl

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$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/10201610082D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0664    4.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.7463    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    4.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (266)
384

>  <Formula> (266)
C9H13BrN2O2

>  <MolWeight> (266)
261.11572

>  <Item Name> (266)
Pyridostigmine Bromide (Mestinon)

>  <Catalog Number> (266)
S1608

>  <Synonyms> (266)
Mestinon, Regonol

>  <Target> (266)
Others

>  <Form> (266)
Bromide

>  <URL> (266)
http://www.selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

>  <CAS Number> (266)
101-26-8

>  <ALogP> (266)
-1.014

>  <HBA_Count> (266)
2

>  <HBD_Count> (266)
0

>  <Num_RotatableBonds> (266)
2

>  <Name> (266)
MESTINON (pyridostigmine bromide).cdx

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/10201610082D

 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
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    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
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    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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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  1  2  2  0  0  0  0
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  1  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
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  5 11  1  0  0  0  0
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 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (267)
388

>  <Formula> (267)
C8H5F3N2OS

>  <MolWeight> (267)
234.1983096

>  <Item Name> (267)
Riluzole (Rilutek)

>  <Catalog Number> (267)
S1614

>  <Synonyms> (267)
PK-26124, RP-54274, Rilutek

>  <Target> (267)
Sodium Channel

>  <Form> (267)
Free Base

>  <URL> (267)
http://www.selleckchem.com/products/Riluzole(Rilutek).html

>  <CAS Number> (267)
1744-22-5

>  <ALogP> (267)
3.828

>  <HBA_Count> (267)
2

>  <HBD_Count> (267)
1

>  <Num_RotatableBonds> (267)
2

>  <Name> (267)
RILUZOLE (riluzole).cdx

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/10201610082D

 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
   16.2775    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    6.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2238    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1035    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3647    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 22 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (268)
389

>  <Formula> (268)
C23H27FN4O2

>  <MolWeight> (268)
410.4844832

>  <Item Name> (268)
Risperidone (Risperdal)

>  <Catalog Number> (268)
S1615

>  <Synonyms> (268)
R 64 766, Risperdal

>  <Target> (268)
5-HT Receptor

>  <Form> (268)
Free Base

>  <URL> (268)
http://www.selleckchem.com/products/Risperidone(Risperdal).html

>  <CAS Number> (268)
106266-06-2

>  <ALogP> (268)
3.317

>  <HBA_Count> (268)
4

>  <HBD_Count> (268)
0

>  <Num_RotatableBonds> (268)
4

>  <Name> (268)
RISPERIDONE (risperidone).cdx

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/10201610082D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
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  1 10  2  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (269)
394

>  <Formula> (269)
C5H9NO3S

>  <MolWeight> (269)
163.19486

>  <Item Name> (269)
Acetylcysteine

>  <Catalog Number> (269)
S1623

>  <Synonyms> (269)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (269)
AChR

>  <Form> (269)
Free Base

>  <URL> (269)
http://www.selleckchem.com/products/Acetylcysteine.html

>  <CAS Number> (269)
616-91-1

>  <ALogP> (269)
-0.578

>  <HBA_Count> (269)
2

>  <HBD_Count> (269)
1

>  <Num_RotatableBonds> (269)
3

>  <Name> (269)
ACETADOTE (acetylcysteine).cdx

$$$$
Naproxen sodium.cdx
csChFnd80/10201610082D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
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 14 17  2  0  0  0  0
 13 18  1  6  0  0  0
M  END
>  <Mol_ID> (270)
396

>  <Formula> (270)
C14H13NaO3

>  <MolWeight> (270)
252.24099

>  <Item Name> (270)
Naproxen Sodium

>  <Catalog Number> (270)
S1626

>  <Synonyms> (270)
Anaprox, Naprelan

>  <Target> (270)
COX

>  <Form> (270)
Sodium

>  <URL> (270)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

>  <CAS Number> (270)
26159-34-2

>  <ALogP> (270)
1.375

>  <HBA_Count> (270)
1

>  <HBD_Count> (270)
0

>  <Num_RotatableBonds> (270)
3

>  <Name> (270)
Naproxen sodium.cdx

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/10201610082D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  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
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (271)
400

>  <Formula> (271)
C5H4N4O

>  <MolWeight> (271)
136.11146

>  <Item Name> (271)
Allopurinol (Zyloprim)

>  <Catalog Number> (271)
S1630

>  <Synonyms> (271)
Aloprim

>  <Target> (271)
Others

>  <Form> (271)
Free Base

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

>  <CAS Number> (271)
315-30-0

>  <ALogP> (271)
-2.125

>  <HBA_Count> (271)
3

>  <HBD_Count> (271)
2

>  <Num_RotatableBonds> (271)
0

>  <Name> (271)
ALLOPURINOL (allopurinol).cdx

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/10201610082D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Brufen, Nurofen, Motrin

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COX

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Free Base

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15687-27-1

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$$$$
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csChFnd80/10201610082D

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Orudis, Oruvail

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COX

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Free Base

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22071-15-4

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ACTRON (ketoprofen).cdx

$$$$
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Bcl-2

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866541-93-7

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AT101.cdx

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/10201610082D

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Free Base

>  <URL> (275)
http://www.selleckchem.com/products/Zolmitriptan(Zomig).html

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139264-17-8

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ZOMIG (zolmitriptan).cdx

$$$$
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Free Base

>  <URL> (276)
http://www.selleckchem.com/products/Isradipine(Dynacirc).html

>  <CAS Number> (276)
75695-93-1

>  <ALogP> (276)
2.168

>  <HBA_Count> (276)
7

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1

>  <Num_RotatableBonds> (276)
6

>  <Name> (276)
DYNACIRC (isradipine).cdx

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (277)
421

>  <Formula> (277)
C18H22O2

>  <MolWeight> (277)
270.36608

>  <Item Name> (277)
Estrone

>  <Catalog Number> (277)
S1665

>  <Synonyms> (277)
Oestrone

>  <Target> (277)
Others

>  <Form> (277)
Free Base

>  <URL> (277)
http://www.selleckchem.com/products/Estrone.html

>  <CAS Number> (277)
53-16-7

>  <ALogP> (277)
3.938

>  <HBA_Count> (277)
1

>  <HBD_Count> (277)
1

>  <Num_RotatableBonds> (277)
0

>  <Name> (277)
ESTROGENIC SUBSTANCE (estrone).cdx

$$$$
Pregnenolone.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (278)
425

>  <Formula> (278)
C21H32O2

>  <MolWeight> (278)
316.47758

>  <Item Name> (278)
Pregnenolone

>  <Catalog Number> (278)
S1914

>  <Synonyms> (278)
N/A

>  <Target> (278)
Estrogen/progestogen Receptor

>  <Form> (278)
Free Base

>  <URL> (278)
http://www.selleckchem.com/products/pregnenolone.html

>  <CAS Number> (278)
145-13-1

>  <ALogP> (278)
3.624

>  <HBA_Count> (278)
1

>  <HBD_Count> (278)
1

>  <Num_RotatableBonds> (278)
1

>  <Name> (278)
Pregnenolone.cdx

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/10201610082D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (279)
437

>  <Formula> (279)
C9H11F2N3O4

>  <MolWeight> (279)
263.1981464

>  <Item Name> (279)
Gemcitabine (Gemzar)

>  <Catalog Number> (279)
S1714

>  <Synonyms> (279)
Gemzar

>  <Target> (279)
Others

>  <Form> (279)
Free Base

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

>  <CAS Number> (279)
95058-81-4

>  <ALogP> (279)
-1.394

>  <HBA_Count> (279)
3

>  <HBD_Count> (279)
3

>  <Num_RotatableBonds> (279)
2

>  <Name> (279)
GEMCITABINE (gemcitabine).cdx

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (280)
438

>  <Formula> (280)
C15H12N2O

>  <MolWeight> (280)
236.26858

>  <Item Name> (280)
Carbamazepine (Carbatrol)

>  <Catalog Number> (280)
S1693

>  <Synonyms> (280)
Equetro, Tegretol, Biston

>  <Target> (280)
Others

>  <Form> (280)
Free Base

>  <URL> (280)
http://www.selleckchem.com/products/Carbamazepine(Carbatrol).html

>  <CAS Number> (280)
298-46-4

>  <ALogP> (280)
2.679

>  <HBA_Count> (280)
1

>  <HBD_Count> (280)
1

>  <Num_RotatableBonds> (280)
0

>  <Name> (280)
CARBAMAZEPINE (carbamazepine).cdx

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (281)
441

>  <Formula> (281)
C10H12N4O3

>  <MolWeight> (281)
236.22728

>  <Item Name> (281)
Didanosine (Videx)

>  <Catalog Number> (281)
S1702

>  <Synonyms> (281)
Videx EC

>  <Target> (281)
NULL

>  <Form> (281)
Free Base

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

>  <CAS Number> (281)
69655-05-6

>  <ALogP> (281)
-0.844

>  <HBA_Count> (281)
4

>  <HBD_Count> (281)
2

>  <Num_RotatableBonds> (281)
2

>  <Name> (281)
DIDANOSINE (didanosine).cdx

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/10201610082D

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    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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   12.4615   11.9956    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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M  END
>  <Mol_ID> (282)
442

>  <Formula> (282)
C16H31NaO4

>  <MolWeight> (282)
310.40471

>  <Item Name> (282)
Divalproex sodium

>  <Catalog Number> (282)
S1703

>  <Synonyms> (282)
Depakote, Epival

>  <Target> (282)
Others

>  <Form> (282)
Sodium

>  <URL> (282)
http://www.selleckchem.com/products/Divalproex-sodium.html

>  <CAS Number> (282)
76584-70-8

>  <ALogP> (282)
4.025

>  <HBA_Count> (282)
1

>  <HBD_Count> (282)
0

>  <Num_RotatableBonds> (282)
10

>  <Name> (282)
DIVALPROEX (divalproex sodium).cdx

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/10201610082D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (283)
444

>  <Formula> (283)
C8H11N3O3S

>  <MolWeight> (283)
229.25624

>  <Item Name> (283)
Lamivudine (Epivir)

>  <Catalog Number> (283)
S1706

>  <Synonyms> (283)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV

>  <Target> (283)
Others

>  <Form> (283)
Free Base

>  <URL> (283)
http://www.selleckchem.com/products/Lamivudine(Epivir).html

>  <CAS Number> (283)
134678-17-4

>  <ALogP> (283)
-0.59

>  <HBA_Count> (283)
3

>  <HBD_Count> (283)
2

>  <Num_RotatableBonds> (283)
2

>  <Name> (283)
EPIVIR (lamivudine).cdx

$$$$
DCC-2036.cdx
csChFnd80/10201610082D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.3036    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5698    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3574    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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 19 20  1  0  0  0  0
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 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 41 35  1  0  0  0  0
M  END
>  <Mol_ID> (284)
448

>  <Formula> (284)
C30H28FN7O3

>  <MolWeight> (284)
553.5868232

>  <Item Name> (284)
DCC-2036 (Rebastinib)

>  <Catalog Number> (284)
S2634

>  <Synonyms> (284)
N/A

>  <Target> (284)
Bcr-Abl

>  <Form> (284)
Free Base

>  <URL> (284)
http://www.selleckchem.com/products/dcc-2036.html

>  <CAS Number> (284)
1020172-07-9

>  <ALogP> (284)
5.14

>  <HBA_Count> (284)
6

>  <HBD_Count> (284)
3

>  <Num_RotatableBonds> (284)
7

>  <Name> (284)
DCC-2036.cdx

$$$$
FELDENE (piroxicam).cdx
csChFnd80/10201610082D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (285)
449

>  <Formula> (285)
C15H13N3O4S

>  <MolWeight> (285)
331.34642

>  <Item Name> (285)
Piroxicam (Feldene)

>  <Catalog Number> (285)
S1713

>  <Synonyms> (285)
Roxam

>  <Target> (285)
COX

>  <Form> (285)
Free Base

>  <URL> (285)
http://www.selleckchem.com/products/Piroxicam(Feldene).html

>  <CAS Number> (285)
36322-90-4

>  <ALogP> (285)
0.501

>  <HBA_Count> (285)
4

>  <HBD_Count> (285)
2

>  <Num_RotatableBonds> (285)
2

>  <Name> (285)
FELDENE (piroxicam).cdx

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/10201610082D

 34 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (286)
452

>  <Formula> (286)
C20H32N5O8P

>  <MolWeight> (286)
501.470541

>  <Item Name> (286)
Adefovir Dipivoxil (Preveon, Hepsera)

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S1718

>  <Synonyms> (286)
Bis-POM PMEA, Preveon, Hepsera

>  <Target> (286)
Others

>  <Form> (286)
Free Base

>  <URL> (286)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

>  <CAS Number> (286)
142340-99-6

>  <ALogP> (286)
1.666

>  <HBA_Count> (286)
10

>  <HBD_Count> (286)
1

>  <Num_RotatableBonds> (286)
15

>  <Name> (286)
HEPSERA (adefovir dipivoxil).cdx

$$$$
HIVID (zalcitabine).cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (287)
453

>  <Formula> (287)
C9H13N3O3

>  <MolWeight> (287)
211.21782

>  <Item Name> (287)
Zalcitabine

>  <Catalog Number> (287)
S1719

>  <Synonyms> (287)
Hivid, Dideoxycytidine

>  <Target> (287)
Others

>  <Form> (287)
Free Base

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

>  <CAS Number> (287)
7481-89-2

>  <ALogP> (287)
-0.991

>  <HBA_Count> (287)
3

>  <HBD_Count> (287)
2

>  <Num_RotatableBonds> (287)
2

>  <Name> (287)
HIVID (zalcitabine).cdx

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (288)
466

>  <Formula> (288)
C15H14N4O

>  <MolWeight> (288)
266.29786

>  <Item Name> (288)
Nevirapine (Viramune)

>  <Catalog Number> (288)
S1742

>  <Synonyms> (288)
Viramune, BI-RG 587

>  <Target> (288)
Others

>  <Form> (288)
Free Base

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

>  <CAS Number> (288)
129618-40-2

>  <ALogP> (288)
2.293

>  <HBA_Count> (288)
3

>  <HBD_Count> (288)
1

>  <Num_RotatableBonds> (288)
1

>  <Name> (288)
NEVIRAPINE (nevirapine).cdx

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/10201610082D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (289)
468

>  <Formula> (289)
C21H26N2O7

>  <MolWeight> (289)
418.44034

>  <Item Name> (289)
Nimodipine (Nimotop)

>  <Catalog Number> (289)
S1747

>  <Synonyms> (289)
Nimotop

>  <Target> (289)
Others

>  <Form> (289)
Free Base

>  <URL> (289)
http://www.selleckchem.com/products/Nimodipine(Nimotop).html

>  <CAS Number> (289)
66085-59-4

>  <ALogP> (289)
2.361

>  <HBA_Count> (289)
5

>  <HBD_Count> (289)
1

>  <Num_RotatableBonds> (289)
10

>  <Name> (289)
NIMOTOP (nimodipine).cdx

$$$$
QUETIAPINE FUMARATE (quetiapine fumarate).cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (290)
472

>  <Formula> (290)
C46H54N6O8S2

>  <MolWeight> (290)
883.08636

>  <Item Name> (290)
Quetiapine fumarate (Seroquel)

>  <Catalog Number> (290)
S1763

>  <Synonyms> (290)
ICI-204636, ZD 5077, ZM 204636, Seroquel XR

>  <Target> (290)
Dopamine Receptor

>  <Form> (290)
Fumarate

>  <URL> (290)
http://www.selleckchem.com/products/Quetiapine-fumarate(Seroquel).html

>  <CAS Number> (290)
111974-72-2

>  <ALogP> (290)
-0.718

>  <HBA_Count> (290)
6

>  <HBD_Count> (290)
2

>  <Num_RotatableBonds> (290)
14

>  <Name> (290)
QUETIAPINE FUMARATE (quetiapine fumarate).cdx

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (291)
475

>  <Formula> (291)
C18H18ClNS

>  <MolWeight> (291)
315.86022

>  <Item Name> (291)
Chlorprothixene

>  <Catalog Number> (291)
S1771

>  <Synonyms> (291)
Cloxan, Taractan, Truxal

>  <Target> (291)
Others

>  <Form> (291)
Free Base

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

>  <CAS Number> (291)
113-59-7

>  <ALogP> (291)
5.123

>  <HBA_Count> (291)
0

>  <HBD_Count> (291)
0

>  <Num_RotatableBonds> (291)
3

>  <Name> (291)
TARACTAN (chlorprothixene).cdx

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (292)
479

>  <Formula> (292)
C8H12N4O5

>  <MolWeight> (292)
244.20468

>  <Item Name> (292)
Azacitidine (Vidaza)

>  <Catalog Number> (292)
S1782

>  <Synonyms> (292)
5-azacytidine, Mylosar, Ladakamycin

>  <Target> (292)
DNA/RNA Synthesis

>  <Form> (292)
Free Base

>  <URL> (292)
http://www.selleckchem.com/products/Azacitidine(Vidaza).html

>  <CAS Number> (292)
320-67-2

>  <ALogP> (292)
-2.505

>  <HBA_Count> (292)
4

>  <HBD_Count> (292)
4

>  <Num_RotatableBonds> (292)
2

>  <Name> (292)
VIDAZA (azacitidine).cdx

$$$$
ALTACE (ramipril).cdx
csChFnd80/10201610082D

 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
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M  END
>  <Mol_ID> (293)
484

>  <Formula> (293)
C23H32N2O5

>  <MolWeight> (293)
416.51058

>  <Item Name> (293)
Ramipril (Altace)

>  <Catalog Number> (293)
S1793

>  <Synonyms> (293)
Tritace

>  <Target> (293)
RAAS

>  <Form> (293)
Free Base

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

>  <CAS Number> (293)
87333-19-5

>  <ALogP> (293)
0.308

>  <HBA_Count> (293)
4

>  <HBD_Count> (293)
1

>  <Num_RotatableBonds> (293)
10

>  <Name> (293)
ALTACE (ramipril).cdx

$$$$
Azatadine dimaleate.cdx
csChFnd80/10201610082D

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 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> (294)
492

>  <Formula> (294)
C28H30N2O8

>  <MolWeight> (294)
522.5464

>  <Item Name> (294)
Azatadine maleate

>  <Catalog Number> (294)
S3186

>  <Synonyms> (294)
N/A

>  <Target> (294)
Histamine Receptor

>  <Form> (294)
Maleate

>  <URL> (294)
http://www.selleckchem.com/products/azatadine-dimaleate.html

>  <CAS Number> (294)
3978-86-7

>  <ALogP> (294)
1.128

>  <HBA_Count> (294)
5

>  <HBD_Count> (294)
0

>  <Num_RotatableBonds> (294)
4

>  <Name> (294)
Azatadine dimaleate.cdx

$$$$
Baricitinib.cdx
csChFnd80/10201610082D

 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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  5  6  1  0  0  0  0
  5  7  3  0  0  0  0
  3  6  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 16 20  1  0  0  0  0
 11 17  1  0  0  0  0
  3  8  1  0  0  0  0
 22 23  2  0  0  0  0
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 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (295)
493

>  <Formula> (295)
C16H17N7O2S

>  <MolWeight> (295)
371.41688

>  <Item Name> (295)
Baricitinib (LY3009104)

>  <Catalog Number> (295)
S2851

>  <Synonyms> (295)
INCB 28050

>  <Target> (295)
JAK

>  <Form> (295)
Free Base

>  <URL> (295)
http://www.selleckchem.com/products/baricitinib-ly3009104.html

>  <CAS Number> (295)
1187594-09-7

>  <ALogP> (295)
0.36

>  <HBA_Count> (295)
5

>  <HBD_Count> (295)
1

>  <Num_RotatableBonds> (295)
5

>  <Name> (295)
Baricitinib.cdx

$$$$
Amlodipine besylate.cdx
csChFnd80/10201610082D

 38 39  0  0  0  0  0  0  0  0999 V2000
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    8.4660    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5620    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1413    1.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6562    3.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0513    1.2369    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
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
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 27 22  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
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 30 35  1  0  0  0  0
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 35 37  2  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (296)
495

>  <Formula> (296)
C26H31ClN2O8S

>  <MolWeight> (296)
567.05094

>  <Item Name> (296)
Amlodipine besylate (Norvasc)

>  <Catalog Number> (296)
S1813

>  <Synonyms> (296)
Istin

>  <Target> (296)
Others

>  <Form> (296)
Besylate

>  <URL> (296)
selleckchem.com/products/Amlodipine-besylate(Norvasc).html

>  <CAS Number> (296)
111470-99-6

>  <ALogP> (296)
2.739

>  <HBA_Count> (296)
5

>  <HBD_Count> (296)
2

>  <Num_RotatableBonds> (296)
11

>  <Name> (296)
Amlodipine besylate.cdx

$$$$
cimetidine.cdx
csChFnd80/10201610082D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.8200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (297)
499

>  <Formula> (297)
C10H16N6S

>  <MolWeight> (297)
252.33924

>  <Item Name> (297)
Cimetidine (Tagamet)

>  <Catalog Number> (297)
S1845

>  <Synonyms> (297)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil

>  <Target> (297)
NULL

>  <Form> (297)
Free Base

>  <URL> (297)
http://www.selleckchem.com/products/Cimetidine(Tagamet).html

>  <CAS Number> (297)
51481-61-9

>  <ALogP> (297)
0.007

>  <HBA_Count> (297)
2

>  <HBD_Count> (297)
3

>  <Num_RotatableBonds> (297)
7

>  <Name> (297)
cimetidine.cdx

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/10201610082D

 35 35  0  0  0  0  0  0  0  0999 V2000
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 28 35  2  0  0  0  0
M  END
>  <Mol_ID> (298)
505

>  <Formula> (298)
C24H32N2O9

>  <MolWeight> (298)
492.51888

>  <Item Name> (298)
Enalapril maleate (Vasotec)

>  <Catalog Number> (298)
S1941

>  <Synonyms> (298)
Glioten, Renitec

>  <Target> (298)
Opioid Receptor

>  <Form> (298)
Maleate

>  <URL> (298)
http://www.selleckchem.com/products/Enalapril-maleate(Vasotec).html

>  <CAS Number> (298)
76095-16-4

>  <ALogP> (298)
-0.502

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6

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1

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12

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LEXXEL (enalapril maleate).cdx

$$$$
Nefiracetam.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (299)
510

>  <Formula> (299)
C14H18N2O2

>  <MolWeight> (299)
246.30492

>  <Item Name> (299)
Nefiracetam (Translon)

>  <Catalog Number> (299)
S1969

>  <Synonyms> (299)
DM 9384, Translon, DZL-221

>  <Target> (299)
GABA Receptor

>  <Form> (299)
Free Base

>  <URL> (299)
http://www.selleckchem.com/products/Nefiracetam(Translon).html

>  <CAS Number> (299)
77191-36-7

>  <ALogP> (299)
1.443

>  <HBA_Count> (299)
2

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1

>  <Num_RotatableBonds> (299)
3

>  <Name> (299)
Nefiracetam.cdx

$$$$
Nicorandil.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (300)
511

>  <Formula> (300)
C8H9N3O4

>  <MolWeight> (300)
211.17476

>  <Item Name> (300)
Nicorandil (Ikorel)

>  <Catalog Number> (300)
S1971

>  <Synonyms> (300)
Ikorel, Dancor, Nikoran, Aprior, Nitorubin, Sigmart

>  <Target> (300)
Others

>  <Form> (300)
Free Base

>  <URL> (300)
http://www.selleckchem.com/products/Nicorandil(Ikorel).html

>  <CAS Number> (300)
65141-46-0

>  <ALogP> (300)
1.758

>  <HBA_Count> (300)
3

>  <HBD_Count> (300)
1

>  <Num_RotatableBonds> (300)
5

>  <Name> (300)
Nicorandil.cdx

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/10201610082D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 10  3  1  0  0  0  0
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M  END
>  <Mol_ID> (301)
513

>  <Formula> (301)
C18H24BrNO4

>  <MolWeight> (301)
398.29146

>  <Item Name> (301)
Methscopolamine (Pamine)

>  <Catalog Number> (301)
S1978

>  <Synonyms> (301)
N/A

>  <Target> (301)
AChR

>  <Form> (301)
Bromide

>  <URL> (301)
http://www.selleckchem.com/products/Methscopolamine-bromide(Pamine).html

>  <CAS Number> (301)
155-41-9

>  <ALogP> (301)
-2.949

>  <HBA_Count> (301)
3

>  <HBD_Count> (301)
1

>  <Num_RotatableBonds> (301)
5

>  <Name> (301)
PAMINE (methscopolamine bromide).cdx

$$$$
untitled.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (302)
515

>  <Formula> (302)
C23H23ClFNO5

>  <MolWeight> (302)
447.8838232

>  <Item Name> (302)
Elvitegravir (GS-9137)

>  <Catalog Number> (302)
S2001

>  <Synonyms> (302)
N/A

>  <Target> (302)
Integrase

>  <Form> (302)
Free Base

>  <URL> (302)
http://www.selleckchem.com/products/Elvitegravir.html

>  <CAS Number> (302)
697761-98-1

>  <ALogP> (302)
4.665

>  <HBA_Count> (302)
3

>  <HBD_Count> (302)
1

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>  <Name> (302)
untitled.cdx

$$$$
Raltegravir.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (303)
517

>  <Formula> (303)
C20H21FN6O5

>  <MolWeight> (303)
444.4163432

>  <Item Name> (303)
Raltegravir (MK-0518)

>  <Catalog Number> (303)
S2005

>  <Synonyms> (303)
Isentress

>  <Target> (303)
Integrase

>  <Form> (303)
Free Base

>  <URL> (303)
http://www.selleckchem.com/products/Raltegravir-(MK-0518).html

>  <CAS Number> (303)
518048-05-0

>  <ALogP> (303)
-0.291

>  <HBA_Count> (303)
7

>  <HBD_Count> (303)
3

>  <Num_RotatableBonds> (303)
6

>  <Name> (303)
Raltegravir.cdx

$$$$
pyrimethamine.cdx
csChFnd80/10201610082D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (304)
518

>  <Formula> (304)
C12H13ClN4

>  <MolWeight> (304)
248.71142

>  <Item Name> (304)
Pyrimethamine

>  <Catalog Number> (304)
S2006

>  <Synonyms> (304)
Daraprim

>  <Target> (304)
NULL

>  <Form> (304)
Free Base

>  <URL> (304)
http://www.selleckchem.com/products/Pyrimethamine.html

>  <CAS Number> (304)
58-14-0

>  <ALogP> (304)
2.75

>  <HBA_Count> (304)
2

>  <HBD_Count> (304)
2

>  <Num_RotatableBonds> (304)
2

>  <Name> (304)
pyrimethamine.cdx

$$$$
Synephrine.cdx
csChFnd80/10201610082D

 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
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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  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (305)
525

>  <Formula> (305)
C9H13NO2

>  <MolWeight> (305)
167.20502

>  <Item Name> (305)
Synephrine (Oxedrine)

>  <Catalog Number> (305)
S2362

>  <Synonyms> (305)
Oxedrine, p-Synephrine, Sympatol, Parasympatol, Sympaethamine

>  <Target> (305)
Androgen Receptor

>  <Form> (305)
Free Base

>  <URL> (305)
http://www.selleckchem.com/products/Synephrine(Oxedrine).html

>  <CAS Number> (305)
94-07-5

>  <ALogP> (305)
0.615

>  <HBA_Count> (305)
0

>  <HBD_Count> (305)
3

>  <Num_RotatableBonds> (305)
3

>  <Name> (305)
Synephrine.cdx

$$$$
Indirubin.cdx
csChFnd80/10201610082D

 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
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    6.5594    1.8020    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
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 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (306)
544

>  <Formula> (306)
C16H10N2O2

>  <MolWeight> (306)
262.2628

>  <Item Name> (306)
Indirubin

>  <Catalog Number> (306)
S2386

>  <Synonyms> (306)
N/A

>  <Target> (306)
GSK-3

>  <Form> (306)
Free Base

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

>  <CAS Number> (306)
479-41-4

>  <ALogP> (306)
1.876

>  <HBA_Count> (306)
2

>  <HBD_Count> (306)
2

>  <Num_RotatableBonds> (306)
0

>  <Name> (306)
Indirubin.cdx

$$$$
Quercetin.cdx
csChFnd80/10201610082D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (307)
548

>  <Formula> (307)
C15H10O7

>  <MolWeight> (307)
302.2357

>  <Item Name> (307)
Quercetin (Sophoretin)

>  <Catalog Number> (307)
S2391

>  <Synonyms> (307)
Meletin, Quercetine

>  <Target> (307)
PI3K, PKC, Src, Sirtuin

>  <Form> (307)
Free Base

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

>  <CAS Number> (307)
117-39-5

>  <ALogP> (307)
1.63

>  <HBA_Count> (307)
2

>  <HBD_Count> (307)
5

>  <Num_RotatableBonds> (307)
1

>  <Name> (307)
Quercetin.cdx

$$$$
Naringenin.cdx
csChFnd80/10201610082D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (308)
551

>  <Formula> (308)
C15H12O5

>  <MolWeight> (308)
272.25278

>  <Item Name> (308)
Naringenin

>  <Catalog Number> (308)
S2394

>  <Synonyms> (308)
N/A

>  <Target> (308)
P450

>  <Form> (308)
Free Base

>  <URL> (308)
http://www.selleckchem.com/products/Naringenin.html

>  <CAS Number> (308)
480-41-1

>  <ALogP> (308)
2.373

>  <HBA_Count> (308)
2

>  <HBD_Count> (308)
3

>  <Num_RotatableBonds> (308)
1

>  <Name> (308)
Naringenin.cdx

$$$$
S-(+)-Rolipram.cdx
csChFnd80/10201610082D

 20 22  0  0  0  0  0  0  0  0999 V2000
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PDE

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85416-73-5

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Daxas

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PDE

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162401-32-3

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Roflumilast.cdx

$$$$
E7080.cdx
csChFnd80/10201610082D

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C21H19ClN4O4

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E7080 (Lenvatinib)

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VEGFR

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AZD8330.cdx
csChFnd80/10201610082D

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AZD8330.cdx

$$$$
Ethynodiol diacetate.cdx
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Estrogen/progestogen Receptor

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297-76-7

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$$$$
Atomoxetine hydrochloride.cdx
csChFnd80/10201610082D

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569

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C17H22ClNO

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Atomoxetine HCl

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S3175

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N/A

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5-HT Receptor

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HCl

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Atomoxetine hydrochloride.cdx

$$$$
BRL54443.cdx
csChFnd80/10201610082D

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C14H18N2O

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N/A

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5-HT Receptor

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Free Base

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57477-39-1

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BRL54443.cdx

$$$$
GSK 1292263.cdx
csChFnd80/10201610082D

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GPR

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GSK 1292263.cdx

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/10201610082D

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HCl

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$$$$
KW2449.cdx
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Raf, VEGFR

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585

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C23H25ClFN7O

>  <MolWeight> (322)
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>  <Item Name> (322)
Gandotinib (LY2784544)

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S2179

>  <Synonyms> (322)
N/A

>  <Target> (322)
JAK

>  <Form> (322)
Free Base

>  <URL> (322)
http://www.selleckchem.com/products/LY2784544.html

>  <CAS Number> (322)
1229236-86-5

>  <ALogP> (322)
3.938

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>  <Name> (322)
LY2784544.cdx

$$$$
MLN2238.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (323)
586

>  <Formula> (323)
C14H19BCl2N2O4

>  <MolWeight> (323)
361.02866

>  <Item Name> (323)
Ixazomib (MLN2238)

>  <Catalog Number> (323)
S2180

>  <Synonyms> (323)
N/A

>  <Target> (323)
Proteasome

>  <Form> (323)
Free Base

>  <URL> (323)
http://www.selleckchem.com/products/MLN-2238.html

>  <CAS Number> (323)
1072833-77-2

>  <ALogP> (323)
3.344

>  <HBA_Count> (323)
2

>  <HBD_Count> (323)
2

>  <Num_RotatableBonds> (323)
7

>  <Name> (323)
MLN2238.cdx

$$$$
Oxybutynin chloride.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (324)
589

>  <Formula> (324)
C22H32ClNO3

>  <MolWeight> (324)
393.94738

>  <Item Name> (324)
Oxybutynin chloride

>  <Catalog Number> (324)
S3117

>  <Synonyms> (324)
N/A

>  <Target> (324)
AChR

>  <Form> (324)
Chloride

>  <URL> (324)
http://www.selleckchem.com/products/oxybutynin-chloride.html

>  <CAS Number> (324)
1508-65-2

>  <ALogP> (324)
5.028

>  <HBA_Count> (324)
2

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0

>  <Num_RotatableBonds> (324)
10

>  <Name> (324)
Oxybutynin chloride.cdx

$$$$
MLN9708.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (325)
590

>  <Formula> (325)
C20H23BCl2N2O9

>  <MolWeight> (325)
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>  <Item Name> (325)
MLN9708

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S2181

>  <Synonyms> (325)
N/A

>  <Target> (325)
Proteasome

>  <Form> (325)
Free Base

>  <URL> (325)
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>  <CAS Number> (325)
1201902-80-8

>  <ALogP> (325)
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>  <Name> (325)
MLN9708.cdx

$$$$
Avasimibe.cdx
csChFnd80/10201610082D

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AZD8931.cdx

$$$$
GSK 461364.cdx
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GSK 461364.cdx

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Microtubule Associated

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OSI-420 (Desmethyl Erlotinib)

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CP-473420

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EGFR

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Hydrochloride

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OSI 420.cdx

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PI3K

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Formestane.cdx

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>  <Mol_ID> (337)
604

>  <Formula> (337)
C49H60F2N4O14

>  <MolWeight> (337)
967.0159064

>  <Item Name> (337)
Vinflunine Tartrate

>  <Catalog Number> (337)
S2209

>  <Synonyms> (337)
N/A

>  <Target> (337)
Microtubule Associated

>  <Form> (337)
Tartrate

>  <URL> (337)
http://www.selleckchem.com/products/Vinflunine-Tartrate.html

>  <CAS Number> (337)
1201898-17-0

>  <ALogP> (337)
-2.742

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9

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3

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13

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Vinflunine Tartrate.cdx

$$$$
AZ 960.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (338)
605

>  <Formula> (338)
C18H16F2N6

>  <MolWeight> (338)
354.3566464

>  <Item Name> (338)
AZ 960

>  <Catalog Number> (338)
S2214

>  <Synonyms> (338)
N/A

>  <Target> (338)
JAK

>  <Form> (338)
Free Base

>  <URL> (338)
http://www.selleckchem.com/products/AZ-960.html

>  <CAS Number> (338)
905586-69-8

>  <ALogP> (338)
4.495

>  <HBA_Count> (338)
2

>  <HBD_Count> (338)
3

>  <Num_RotatableBonds> (338)
5

>  <Name> (338)
AZ 960.cdx

$$$$
DAPT.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (339)
606

>  <Formula> (339)
C23H26F2N2O4

>  <MolWeight> (339)
432.4603464

>  <Item Name> (339)
DAPT (GSI-IX)

>  <Catalog Number> (339)
S2215

>  <Synonyms> (339)
GSI-IX

>  <Target> (339)
Gamma-secretase, Beta Amyloid

>  <Form> (339)
Free Base

>  <URL> (339)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

>  <CAS Number> (339)
208255-80-5

>  <ALogP> (339)
3.385

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4

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2

>  <Num_RotatableBonds> (339)
9

>  <Name> (339)
DAPT.cdx

$$$$
Mubritinib.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (340)
607

>  <Formula> (340)
C25H23F3N4O2

>  <MolWeight> (340)
468.4709296

>  <Item Name> (340)
Mubritinib (TAK 165)

>  <Catalog Number> (340)
S2216

>  <Synonyms> (340)
TAK 165, TAK165

>  <Target> (340)
HER2

>  <Form> (340)
Free Base

>  <URL> (340)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

>  <CAS Number> (340)
366017-09-6

>  <ALogP> (340)
5.844

>  <HBA_Count> (340)
5

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0

>  <Num_RotatableBonds> (340)
11

>  <Name> (340)
Mubritinib.cdx

$$$$
irinotecan.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (341)
608

>  <Formula> (341)
C33H45ClN4O9

>  <MolWeight> (341)
677.1848

>  <Item Name> (341)
Irinotecan HCl Trihydrate (Campto)

>  <Catalog Number> (341)
S2217

>  <Synonyms> (341)
CPT 11, Camptosar, Campto, Irinotecan

>  <Target> (341)
Topoisomerase

>  <Form> (341)
Hydrate

>  <URL> (341)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

>  <CAS Number> (341)
136572-09-3

>  <ALogP> (341)
3.446

>  <HBA_Count> (341)
6

>  <HBD_Count> (341)
0

>  <Num_RotatableBonds> (341)
5

>  <Name> (341)
irinotecan.cdx

$$$$
PP442.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (342)
609

>  <Formula> (342)
C16H16N6O

>  <MolWeight> (342)
308.33784

>  <Item Name> (342)
Torkinib (PP242)

>  <Catalog Number> (342)
S2218

>  <Synonyms> (342)
TORKinib

>  <Target> (342)
mTOR

>  <Form> (342)
Free Base

>  <URL> (342)
http://www.selleckchem.com/products/PP242.html

>  <CAS Number> (342)
1092351-67-1

>  <ALogP> (342)
2.908

>  <HBA_Count> (342)
3

>  <HBD_Count> (342)
3

>  <Num_RotatableBonds> (342)
2

>  <Name> (342)
PP442.cdx

$$$$
CYT 387.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (343)
610

>  <Formula> (343)
C23H22N6O2

>  <MolWeight> (343)
414.45978

>  <Item Name> (343)
Momelotinib (CYT387)

>  <Catalog Number> (343)
S2219

>  <Synonyms> (343)
CYT 11387

>  <Target> (343)
JAK

>  <Form> (343)
Free Base

>  <URL> (343)
http://www.selleckchem.com/products/Cyt387.html

>  <CAS Number> (343)
1056634-68-4

>  <ALogP> (343)
2.857

>  <HBA_Count> (343)
4

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2

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6

>  <Name> (343)
CYT 387.cdx

$$$$
SB 590885.cdx
csChFnd80/10201610082D

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GSK2118436

>  <Target> (344)
Raf

>  <Form> (344)
Free Base

>  <URL> (344)
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405554-55-4

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SB 590885.cdx

$$$$
Apigenin.cdx
csChFnd80/10201610082D

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C15H10O5

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Apigenin

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P450

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Apigenin.cdx

$$$$
Asiatic acid.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (346)
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Asiatic acid

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p38 MAPK

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Free Base

>  <URL> (346)
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Asiatic acid.cdx

$$$$
Baicalein.cdx
csChFnd80/10201610082D

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C15H10O5

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Baicalein

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P450

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>  <Name> (347)
Baicalein.cdx

$$$$
Azithromycin.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (348)
627

>  <Formula> (348)
C38H72N2O12

>  <MolWeight> (348)
748.98448

>  <Item Name> (348)
Azithromycin

>  <Catalog Number> (348)
s1835

>  <Synonyms> (348)
CP-62993, XZ-450

>  <Target> (348)
autophagy

>  <Form> (348)
Free Base

>  <URL> (348)
http://www.selleckchem.com/products/azithromycin-zithromax.h

>  <CAS Number> (348)
83905-01-5

>  <ALogP> (348)
2.078

>  <HBA_Count> (348)
7

>  <HBD_Count> (348)
3

>  <Num_RotatableBonds> (348)
7

>  <Name> (348)
Azithromycin.cdx

$$$$
VX 765.cdx
csChFnd80/10201610082D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (349)
628

>  <Formula> (349)
C24H33ClN4O6

>  <MolWeight> (349)
508.99502

>  <Item Name> (349)
Belnacasan (VX-765)

>  <Catalog Number> (349)
S2228

>  <Synonyms> (349)
N/A

>  <Target> (349)
Caspase

>  <Form> (349)
Free Base

>  <URL> (349)
http://www.selleckchem.com/products/VX-765.html

>  <CAS Number> (349)
273404-37-8

>  <ALogP> (349)
1.698

>  <HBA_Count> (349)
6

>  <HBD_Count> (349)
3

>  <Num_RotatableBonds> (349)
8

>  <Name> (349)
VX 765.cdx

$$$$
Cryptotanshinone.cdx
csChFnd80/10201610082D

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 10  5  2  0  0  0  0
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M  END
>  <Mol_ID> (350)
636

>  <Formula> (350)
C19H20O3

>  <MolWeight> (350)
296.3603

>  <Item Name> (350)
Cryptotanshinone

>  <Catalog Number> (350)
S2285

>  <Synonyms> (350)
N/A

>  <Target> (350)
STAT

>  <Form> (350)
Free Base

>  <URL> (350)
http://www.selleckchem.com/products/Cryptotanshinone.html

>  <CAS Number> (350)
35825-57-1

>  <ALogP> (350)
3.761

>  <HBA_Count> (350)
3

>  <HBD_Count> (350)
0

>  <Num_RotatableBonds> (350)
0

>  <Name> (350)
Cryptotanshinone.cdx

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (351)
637

>  <Formula> (351)
C20H25ClN2O5

>  <MolWeight> (351)
408.8759

>  <Item Name> (351)
Amlodipine (Norvasc)

>  <Catalog Number> (351)
S1905

>  <Synonyms> (351)
Istin, Norvasc, Caduet

>  <Target> (351)
Calcium Channel

>  <Form> (351)
Free Base

>  <URL> (351)
http://www.selleckchem.com/products/Amlodipine(Norvasc).html

>  <CAS Number> (351)
88150-42-9

>  <ALogP> (351)
1.576

>  <HBA_Count> (351)
5

>  <HBD_Count> (351)
2

>  <Num_RotatableBonds> (351)
10

>  <Name> (351)
AMLODIPINE (amlodipine).cdx

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (352)
643

>  <Formula> (352)
C20H16N2O5

>  <MolWeight> (352)
364.35144

>  <Item Name> (352)
10-Hydroxycamptothecin

>  <Catalog Number> (352)
S2423

>  <Synonyms> (352)
N/A

>  <Target> (352)
Topoisomerase

>  <Form> (352)
Free Base

>  <URL> (352)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

>  <CAS Number> (352)
19685-09-7

>  <ALogP> (352)
1.504

>  <HBA_Count> (352)
4

>  <HBD_Count> (352)
1

>  <Num_RotatableBonds> (352)
1

>  <Name> (352)
10-Hydroxycamptothecin.cdx

$$$$
Tolbutamide.cdx
csChFnd80/10201610082D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (353)
650

>  <Formula> (353)
C12H18N2O3S

>  <MolWeight> (353)
270.34792

>  <Item Name> (353)
Tolbutamide

>  <Catalog Number> (353)
S2443

>  <Synonyms> (353)
N/A

>  <Target> (353)
Potassium Channel

>  <Form> (353)
Free Base

>  <URL> (353)
http://www.selleckchem.com/products/tolbutamide.html

>  <CAS Number> (353)
64-77-7

>  <ALogP> (353)
2.336

>  <HBA_Count> (353)
3

>  <HBD_Count> (353)
2

>  <Num_RotatableBonds> (353)
5

>  <Name> (353)
Tolbutamide.cdx

$$$$
Hesperetin.cdx
csChFnd80/10201610082D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (354)
651

>  <Formula> (354)
C16H14O6

>  <MolWeight> (354)
302.27876

>  <Item Name> (354)
Hesperetin

>  <Catalog Number> (354)
S2308

>  <Synonyms> (354)
N/A

>  <Target> (354)
Histamine Receptor

>  <Form> (354)
Free Base

>  <URL> (354)
http://www.selleckchem.com/products/Hesperetin.html

>  <CAS Number> (354)
520-33-2

>  <ALogP> (354)
2.357

>  <HBA_Count> (354)
3

>  <HBD_Count> (354)
3

>  <Num_RotatableBonds> (354)
2

>  <Name> (354)
Hesperetin.cdx

$$$$
Honokiol.cdx
csChFnd80/10201610082D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (355)
653

>  <Formula> (355)
C18H18O2

>  <MolWeight> (355)
266.33432

>  <Item Name> (355)
Honokiol

>  <Catalog Number> (355)
S2310

>  <Synonyms> (355)
N/A

>  <Target> (355)
Akt, MEK

>  <Form> (355)
Free Base

>  <URL> (355)
http://www.selleckchem.com/products/Honokiol.html

>  <CAS Number> (355)
35354-74-6

>  <ALogP> (355)
4.88

>  <HBA_Count> (355)
0

>  <HBD_Count> (355)
2

>  <Num_RotatableBonds> (355)
5

>  <Name> (355)
Honokiol.cdx

$$$$
Icariin.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (356)
655

>  <Formula> (356)
C33H40O15

>  <MolWeight> (356)
676.6617

>  <Item Name> (356)
Icariin

>  <Catalog Number> (356)
S2312

>  <Synonyms> (356)
N/A

>  <Target> (356)
PDE

>  <Form> (356)
Free Base

>  <URL> (356)
http://www.selleckchem.com/products/Icariin.html

>  <CAS Number> (356)
489-32-7

>  <ALogP> (356)
0.983

>  <HBA_Count> (356)
7

>  <HBD_Count> (356)
8

>  <Num_RotatableBonds> (356)
9

>  <Name> (356)
Icariin.cdx

$$$$
Luteolin.cdx
csChFnd80/10201610082D

 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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  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (357)
660

>  <Formula> (357)
C15H10O6

>  <MolWeight> (357)
286.2363

>  <Item Name> (357)
Luteolin

>  <Catalog Number> (357)
S2320

>  <Synonyms> (357)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (357)
PDE

>  <Form> (357)
Free Base

>  <URL> (357)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

>  <CAS Number> (357)
491-70-3

>  <ALogP> (357)
2.168

>  <HBA_Count> (357)
2

>  <HBD_Count> (357)
4

>  <Num_RotatableBonds> (357)
1

>  <Name> (357)
Luteolin.cdx

$$$$
matrine.cdx
csChFnd80/10201610082D

 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
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  1  2  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (358)
662

>  <Formula> (358)
C15H24N2O

>  <MolWeight> (358)
248.36386

>  <Item Name> (358)
Matrine ((+)-Matrine)

>  <Catalog Number> (358)
S2322

>  <Synonyms> (358)
(+)-Matrine

>  <Target> (358)
Opioid Receptor

>  <Form> (358)
Free Base

>  <URL> (358)
http://www.selleckchem.com/products/Matrine((+)-Matrine).html

>  <CAS Number> (358)
519-02-8

>  <ALogP> (358)
1.417

>  <HBA_Count> (358)
1

>  <HBD_Count> (358)
0

>  <Num_RotatableBonds> (358)
0

>  <Name> (358)
matrine.cdx

$$$$
Parthenolide.cdx
csChFnd80/10201610082D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (359)
676

>  <Formula> (359)
C15H20O3

>  <MolWeight> (359)
248.3175

>  <Item Name> (359)
Parthenolide ((-)-Parthenolide)

>  <Catalog Number> (359)
S2341

>  <Synonyms> (359)
N/A

>  <Target> (359)
Others

>  <Form> (359)
Free Base

>  <URL> (359)
http://www.selleckchem.com/products/Parthenolide((-)-Parthenolide).html

>  <CAS Number> (359)
20554-84-1

>  <ALogP> (359)
2.923

>  <HBA_Count> (359)
3

>  <HBD_Count> (359)
0

>  <Num_RotatableBonds> (359)
0

>  <Name> (359)
Parthenolide.cdx

$$$$
Sodium Danshensu.cdx
csChFnd80/10201610082D

 15 14  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (360)
686

>  <Formula> (360)
C9H9NaO5

>  <MolWeight> (360)
220.15453

>  <Item Name> (360)
Sodium Danshensu

>  <Catalog Number> (360)
S2401

>  <Synonyms> (360)
N/A

>  <Target> (360)
P450

>  <Form> (360)
Sodium Salt

>  <URL> (360)
http://www.selleckchem.com/products/Sodium-Danshensu.html

>  <CAS Number> (360)
67920-52-9

>  <ALogP> (360)
-0.795

>  <HBA_Count> (360)
0

>  <HBD_Count> (360)
3

>  <Num_RotatableBonds> (360)
3

>  <Name> (360)
Sodium Danshensu.cdx

$$$$
Chrysophanic acid.cdx
csChFnd80/10201610082D

 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
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    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
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 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (361)
688

>  <Formula> (361)
C15H10O4

>  <MolWeight> (361)
254.2375

>  <Item Name> (361)
Chrysophanic acid (Chrysophanol)

>  <Catalog Number> (361)
S2406

>  <Synonyms> (361)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (361)
EGFR, mTOR

>  <Form> (361)
Free Base

>  <URL> (361)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

>  <CAS Number> (361)
481-74-3

>  <ALogP> (361)
2.81

>  <HBA_Count> (361)
2

>  <HBD_Count> (361)
2

>  <Num_RotatableBonds> (361)
0

>  <Name> (361)
Chrysophanic acid.cdx

$$$$
Amantadine HCl.cdx
csChFnd80/10201610082D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    2.3841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  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
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  3 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (362)
690

>  <Formula> (362)
C10H18ClN

>  <MolWeight> (362)
187.70962

>  <Item Name> (362)
Amantadine hydrochloride (Symmetrel)

>  <Catalog Number> (362)
S2451

>  <Synonyms> (362)
Symmetrel

>  <Target> (362)
Dopamine Receptor

>  <Form> (362)
Hydrochloride

>  <URL> (362)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

>  <CAS Number> (362)
665-66-7

>  <ALogP> (362)
1.877

>  <HBA_Count> (362)
0

>  <HBD_Count> (362)
1

>  <Num_RotatableBonds> (362)
0

>  <Name> (362)
Amantadine HCl.cdx

$$$$
Amfebutamone HCl.cdx
csChFnd80/10201610082D

 17 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.9642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (363)
691

>  <Formula> (363)
C13H19Cl2NO

>  <MolWeight> (363)
276.20206

>  <Item Name> (363)
Amfebutamone (Bupropion) HCl

>  <Catalog Number> (363)
S2452

>  <Synonyms> (363)
Wellbutrin, Zyban, Budeprion

>  <Target> (363)
Dopamine Receptor

>  <Form> (363)
Hydrochloride

>  <URL> (363)
http://www.selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

>  <CAS Number> (363)
31677-93-7

>  <ALogP> (363)
3.501

>  <HBA_Count> (363)
1

>  <HBD_Count> (363)
1

>  <Num_RotatableBonds> (363)
4

>  <Name> (363)
Amfebutamone HCl.cdx

$$$$
Benserazide hydrochloride.cdx
csChFnd80/10201610082D

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.1585    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (364)
692

>  <Formula> (364)
C10H16ClN3O5

>  <MolWeight> (364)
293.70414

>  <Item Name> (364)
Benserazide

>  <Catalog Number> (364)
S2453

>  <Synonyms> (364)
Serazide

>  <Target> (364)
Dopamine Receptor

>  <Form> (364)
Hydrochloride

>  <URL> (364)
selleckchem.com/products/Benserazide-hydrochloride(Serazide).html

>  <CAS Number> (364)
14919-77-8

>  <ALogP> (364)
-1.245

>  <HBA_Count> (364)
1

>  <HBD_Count> (364)
7

>  <Num_RotatableBonds> (364)
5

>  <Name> (364)
Benserazide hydrochloride.cdx

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/10201610082D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (365)
693

>  <Formula> (365)
C18H29ClN2O

>  <MolWeight> (365)
324.88866

>  <Item Name> (365)
Bupivacaine hydrochloride (Marcain)

>  <Catalog Number> (365)
S2454

>  <Synonyms> (365)
Marcain, Marcaine, Sensorcaine, Vivacaine

>  <Target> (365)
Others

>  <Form> (365)
Hydrochloride

>  <URL> (365)
selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

>  <CAS Number> (365)
18010-40-7

>  <ALogP> (365)
4.692

>  <HBA_Count> (365)
1

>  <HBD_Count> (365)
1

>  <Num_RotatableBonds> (365)
5

>  <Name> (365)
Bupivacaine hydrochloride.cdx

$$$$
Astragaloside A.cdx
csChFnd80/10201610082D

 58 65  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4207    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.6619   11.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (366)
694

>  <Formula> (366)
C41H68O14

>  <MolWeight> (366)
784.97022

>  <Item Name> (366)
Astragaloside A

>  <Catalog Number> (366)
S2415

>  <Synonyms> (366)
Cyclosiversioside F

>  <Form> (366)
Free Base

>  <URL> (366)
http://www.selleckchem.com/products/astragaloside-a.html

>  <CAS Number> (366)
83207-58-3

>  <ALogP> (366)
-0.348

>  <HBA_Count> (366)
5

>  <HBD_Count> (366)
8

>  <Num_RotatableBonds> (366)
7

>  <Name> (366)
Astragaloside A.cdx

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/10201610082D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2167    2.9122    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (367)
695

>  <Formula> (367)
C7H17ClN2O2

>  <MolWeight> (367)
196.67508

>  <Item Name> (367)
Bethanechol chloride

>  <Catalog Number> (367)
S2455

>  <Synonyms> (367)
N/A

>  <Target> (367)
AChR

>  <Form> (367)
Chloride

>  <URL> (367)
selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

>  <CAS Number> (367)
590-63-6

>  <ALogP> (367)
-3.702

>  <HBA_Count> (367)
2

>  <HBD_Count> (367)
1

>  <Num_RotatableBonds> (367)
4

>  <Name> (367)
Carbamyl-beta-methylcholine chloride.cdx

$$$$
Chlorpromazine HCl.cdx
csChFnd80/10201610082D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (368)
696

>  <Formula> (368)
C17H20Cl2N2S

>  <MolWeight> (368)
355.3251

>  <Item Name> (368)
Chlorpromazine (Sonazine)

>  <Catalog Number> (368)
S2456

>  <Synonyms> (368)
Promacid

>  <Target> (368)
Dopamine Receptor, Potassium Channel

>  <Form> (368)
Hydrochloride

>  <URL> (368)
http://www.selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

>  <CAS Number> (368)
69-09-0

>  <ALogP> (368)
5.121

>  <HBA_Count> (368)
0

>  <HBD_Count> (368)
0

>  <Num_RotatableBonds> (368)
4

>  <Name> (368)
Chlorpromazine HCl.cdx

$$$$
Clonidine HCl.cdx
csChFnd80/10201610082D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (369)
698

>  <Formula> (369)
C9H10Cl3N3

>  <MolWeight> (369)
266.5548

>  <Item Name> (369)
Clonidine hydrochloride (Catapres)

>  <Catalog Number> (369)
S2458

>  <Synonyms> (369)
Catapres

>  <Target> (369)
Adrenergic Receptor

>  <Form> (369)
Hydrochloride

>  <URL> (369)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

>  <CAS Number> (369)
4205-91-8

>  <ALogP> (369)
2.736

>  <HBA_Count> (369)
1

>  <HBD_Count> (369)
2

>  <Num_RotatableBonds> (369)
2

>  <Name> (369)
Clonidine HCl.cdx

$$$$
Dehydroepiandrosterone.cdx
csChFnd80/10201610082D

 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
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (370)
700

>  <Formula> (370)
C19H28O2

>  <MolWeight> (370)
288.42442

>  <Item Name> (370)
Dehydroepiandrosterone (DHEA)

>  <Catalog Number> (370)
S2604

>  <Synonyms> (370)
DHEA

>  <Target> (370)
Androgen Receptor

>  <Form> (370)
Free Base

>  <URL> (370)
http://www.selleckchem.com/products/Dehydroepiandrosterone(DHEA).html

>  <CAS Number> (370)
53-43-0

>  <ALogP> (370)
3.338

>  <HBA_Count> (370)
1

>  <HBD_Count> (370)
1

>  <Num_RotatableBonds> (370)
0

>  <Name> (370)
Dehydroepiandrosterone.cdx

$$$$
Domperidone.cdx
csChFnd80/10201610082D

 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
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
  6 28  2  0  0  0  0
 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (371)
701

>  <Formula> (371)
C22H24ClN5O2

>  <MolWeight> (371)
425.91126

>  <Item Name> (371)
Domperidone (Motilium)

>  <Catalog Number> (371)
S2461

>  <Synonyms> (371)
Motilium, Motillium, Motinorm, Costi

>  <Target> (371)
Dopamine Receptor

>  <Form> (371)
Free Base

>  <URL> (371)
http://www.selleckchem.com/products/Domperidone(Motilium).html

>  <CAS Number> (371)
57808-66-9

>  <ALogP> (371)
2.453

>  <HBA_Count> (371)
2

>  <HBD_Count> (371)
2

>  <Num_RotatableBonds> (371)
5

>  <Name> (371)
Domperidone.cdx

$$$$
Gallamine triethiodide.cdx
csChFnd80/10201610082D

 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
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    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
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   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
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    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
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 18 31  1  0  0  0  0
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 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> (372)
705

>  <Formula> (372)
C30H60I3N3O3

>  <MolWeight> (372)
891.52911

>  <Item Name> (372)
Gallamine triethiodide (Flaxedil)

>  <Catalog Number> (372)
S2471

>  <Synonyms> (372)
Flaxedil

>  <Target> (372)
AChR

>  <Form> (372)
Lodine salt

>  <URL> (372)
http://www.selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

>  <CAS Number> (372)
65-29-2

>  <ALogP> (372)
-8.065

>  <HBA_Count> (372)
3

>  <HBD_Count> (372)
0

>  <Num_RotatableBonds> (372)
21

>  <Name> (372)
Gallamine triethiodide.cdx

$$$$
Hexestrol.cdx
csChFnd80/10201610082D

 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
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    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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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
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (373)
706

>  <Formula> (373)
C18H22O2

>  <MolWeight> (373)
270.36608

>  <Item Name> (373)
Hexestrol (Bibenzyl)

>  <Catalog Number> (373)
S2473

>  <Synonyms> (373)
Bibenzyl, Cycloestrol, Dihydro-stilbestro, Dihydrostilbestrol, Estra-Plex

>  <Target> (373)
Estrogen/progestogen Receptor

>  <Form> (373)
Free Base

>  <URL> (373)
http://www.selleckchem.com/products/Hexestrol(Bibenzyl).html

>  <CAS Number> (373)
84-16-2

>  <ALogP> (373)
5.192

>  <HBA_Count> (373)
0

>  <HBD_Count> (373)
2

>  <Num_RotatableBonds> (373)
5

>  <Name> (373)
Hexestrol.cdx

$$$$
Imatinib.cdx
csChFnd80/10201610082D

 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
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    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
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    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 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
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 29 24  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (374)
707

>  <Formula> (374)
C29H31N7O

>  <MolWeight> (374)
493.60274

>  <Item Name> (374)
Imatinib (STI571)

>  <Catalog Number> (374)
S2475

>  <Synonyms> (374)
STI571, Glivec

>  <Form> (374)
Free Base

>  <URL> (374)
http://www.selleckchem.com/products/Imatinib(STI571).html

>  <CAS Number> (374)
152459-95-5

>  <ALogP> (374)
4.22

>  <HBA_Count> (374)
4

>  <HBD_Count> (374)
2

>  <Num_RotatableBonds> (374)
7

>  <Name> (374)
Imatinib.cdx

$$$$
Loperamide HCl.cdx
csChFnd80/10201610082D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8850    5.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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N/A

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Opioid Receptor

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Hydrochloride

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http://www.selleckchem.com/products/Loperamide-hydrochloride.html

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34552-83-5

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Loperamide HCl.cdx

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Gamma-secretase

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$$$$
PCI-32765.cdx
csChFnd80/10201610082D

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Src

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PCI-32765.cdx

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TG1012009.cdx
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$$$$
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    9.6869    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200   13.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1765    6.6427    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7766    6.6427    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 34  1  0  0  0  0
 35 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 35  1  0  0  0  0
M  END
>  <Mol_ID> (382)
717

>  <Formula> (382)
C35H40Cl2N4O6

>  <MolWeight> (382)
683.6213

>  <Item Name> (382)
Manidipine dihydrochloride (CV-4093)

>  <Catalog Number> (382)
S2482

>  <Synonyms> (382)
N/A

>  <Target> (382)
Calcium Channel

>  <Form> (382)
Dihydrochloride

>  <URL> (382)
http://www.selleckchem.com/products/Manidipine-dihydrochloride(CV-4093).html

>  <CAS Number> (382)
89226-75-5

>  <ALogP> (382)
5.822

>  <HBA_Count> (382)
4

>  <HBD_Count> (382)
1

>  <Num_RotatableBonds> (382)
12

>  <Name> (382)
Manidipine HCl.cdx

$$$$
Milrinone.cdx
csChFnd80/10201610082D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  3  0  0  0  0
M  END
>  <Mol_ID> (383)
718

>  <Formula> (383)
C12H9N3O

>  <MolWeight> (383)
211.21936

>  <Item Name> (383)
Milrinone (Primacor)

>  <Catalog Number> (383)
S2484

>  <Synonyms> (383)
Primacor

>  <Target> (383)
ATPase

>  <Form> (383)
Free Base

>  <URL> (383)
http://www.selleckchem.com/products/Milrinone(Primacor).html

>  <CAS Number> (383)
78415-72-2

>  <ALogP> (383)
0.356

>  <HBA_Count> (383)
2

>  <HBD_Count> (383)
1

>  <Num_RotatableBonds> (383)
1

>  <Name> (383)
Milrinone.cdx

$$$$
nateglinide.cdx
csChFnd80/10201610082D

 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
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    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> (384)
722

>  <Formula> (384)
C19H27NO3

>  <MolWeight> (384)
317.42258

>  <Item Name> (384)
Nateglinide (Starlix)

>  <Catalog Number> (384)
S2489

>  <Synonyms> (384)
Starlix

>  <Target> (384)
Potassium Channel

>  <Form> (384)
Free Base

>  <URL> (384)
http://www.selleckchem.com/products/Nateglinide(Starlix).html

>  <CAS Number> (384)
105816-04-4

>  <ALogP> (384)
3.981

>  <HBA_Count> (384)
2

>  <HBD_Count> (384)
1

>  <Num_RotatableBonds> (384)
6

>  <Name> (384)
nateglinide.cdx

$$$$
Nitrendipine.cdx
csChFnd80/10201610082D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (385)
724

>  <Formula> (385)
C18H20N2O6

>  <MolWeight> (385)
360.3612

>  <Item Name> (385)
Nitrendipine

>  <Catalog Number> (385)
S2491

>  <Synonyms> (385)
N/A

>  <Target> (385)
Calcium Channel

>  <Form> (385)
Free Base

>  <URL> (385)
http://www.selleckchem.com/products/Nitrendipine.html

>  <CAS Number> (385)
39562-70-4

>  <ALogP> (385)
2.115

>  <HBA_Count> (385)
4

>  <HBD_Count> (385)
1

>  <Num_RotatableBonds> (385)
7

>  <Name> (385)
Nitrendipine.cdx

$$$$
Olopatadine HCl.cdx
csChFnd80/10201610082D

 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
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    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
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    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
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 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> (386)
727

>  <Formula> (386)
C21H24ClNO3

>  <MolWeight> (386)
373.87316

>  <Item Name> (386)
Olopatadine hydrochloride (Opatanol)

>  <Catalog Number> (386)
S2494

>  <Synonyms> (386)
Opatanol, Pataday, Patanase, Allelock

>  <Target> (386)
Histamine Receptor

>  <Form> (386)
Hydrochloride

>  <URL> (386)
http://www.selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

>  <CAS Number> (386)
140462-76-6

>  <ALogP> (386)
0.92

>  <HBA_Count> (386)
2

>  <HBD_Count> (386)
0

>  <Num_RotatableBonds> (386)
5

>  <Name> (386)
Olopatadine HCl.cdx

$$$$
Oxymetazoline HCl.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (387)
728

>  <Formula> (387)
C16H25ClN2O

>  <MolWeight> (387)
296.8355

>  <Item Name> (387)
Oxymetazoline hydrochloride

>  <Catalog Number> (387)
S2495

>  <Synonyms> (387)
N/A

>  <Target> (387)
Adrenergic Receptor

>  <Form> (387)
Hydrochloride

>  <URL> (387)
http://www.selleckchem.com/products/Oxymetazoline-hydrochloride.html

>  <CAS Number> (387)
2315-02-8

>  <ALogP> (387)
3.664

>  <HBA_Count> (387)
1

>  <HBD_Count> (387)
2

>  <Num_RotatableBonds> (387)
3

>  <Name> (387)
Oxymetazoline HCl.cdx

$$$$
Ozagrel.cdx
csChFnd80/10201610082D

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729

>  <Formula> (388)
C13H12N2O2

>  <MolWeight> (388)
228.24658

>  <Item Name> (388)
Ozagrel

>  <Catalog Number> (388)
S2496

>  <Synonyms> (388)
OKY 046

>  <Target> (388)
Factor Xa

>  <Form> (388)
Free Base

>  <URL> (388)
http://www.selleckchem.com/products/Ozagrel.html

>  <CAS Number> (388)
82571-53-7

>  <ALogP> (388)
1.604

>  <HBA_Count> (388)
2

>  <HBD_Count> (388)
0

>  <Num_RotatableBonds> (388)
4

>  <Name> (388)
Ozagrel.cdx

$$$$
GSK2126458.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (389)
731

>  <Formula> (389)
C25H17F2N5O3S

>  <MolWeight> (389)
505.4959864

>  <Item Name> (389)
Omipalisib (GSK2126458, GSK458)

>  <Catalog Number> (389)
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>  <Synonyms> (389)
N/A

>  <Target> (389)
PI3K, mTOR

>  <Form> (389)
Free Base

>  <URL> (389)
http://www.selleckchem.com/products/gsk2126458.html

>  <CAS Number> (389)
1086062-66-9

>  <ALogP> (389)
3.705

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>  <Name> (389)
GSK2126458.cdx

$$$$
Racecadotril.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (390)
733

>  <Formula> (390)
C21H23NO4S

>  <MolWeight> (390)
385.47662

>  <Item Name> (390)
Racecadotril (Acetorphan)

>  <Catalog Number> (390)
S2503

>  <Synonyms> (390)
Acetorphan

>  <Target> (390)
Opioid Receptor

>  <Form> (390)
Free Base

>  <URL> (390)
http://www.selleckchem.com/products/Racecadotril(Acetorphan).html

>  <CAS Number> (390)
81110-73-8

>  <ALogP> (390)
3.128

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4

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1

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>  <Name> (390)
Racecadotril.cdx

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/10201610082D

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 12  5  1  0  0  0  0
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 20  1  1  6  0  0  0
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 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> (391)
736

>  <Formula> (391)
C17H22BrNO4

>  <MolWeight> (391)
384.26488

>  <Item Name> (391)
Scopolamine hydrobromide

>  <Catalog Number> (391)
S2508

>  <Synonyms> (391)
N/A

>  <Target> (391)
Others

>  <Form> (391)
Hydrobromide

>  <URL> (391)
http://www.selleckchem.com/products/Scopolamine-hydrobromide.html

>  <CAS Number> (391)
114-49-8

>  <ALogP> (391)
1.314

>  <HBA_Count> (391)
3

>  <HBD_Count> (391)
1

>  <Num_RotatableBonds> (391)
5

>  <Name> (391)
Scopolamine hydrobromide.cdx

$$$$
Sotalol HCl.cdx
csChFnd80/10201610082D

 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
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    6.2878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4878    2.7834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4951    5.2041    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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  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
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 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> (392)
737

>  <Formula> (392)
C12H21ClN2O3S

>  <MolWeight> (392)
308.82474

>  <Item Name> (392)
Sotalol (Betapace)

>  <Catalog Number> (392)
S2509

>  <Synonyms> (392)
Sotalex

>  <Target> (392)
Adrenergic Receptor

>  <Form> (392)
Hydrochloride

>  <URL> (392)
http://www.selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

>  <CAS Number> (392)
959-24-0

>  <ALogP> (392)
0.876

>  <HBA_Count> (392)
2

>  <HBD_Count> (392)
3

>  <Num_RotatableBonds> (392)
6

>  <Name> (392)
Sotalol HCl.cdx

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/10201610082D

 38 37  0  0  0  0  0  0  0  0999 V2000
    4.8518    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6436    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.5392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0868    5.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9097    6.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    7.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6845    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4338    3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  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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  5  9  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
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 14 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 18  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (393)
740

>  <Formula> (393)
C23H39ClN6O7S

>  <MolWeight> (393)
579.10976

>  <Item Name> (393)
Vardenafil Hydrochloride Trihydrate (Vivanza

>  <Catalog Number> (393)
S2515

>  <Synonyms> (393)
Levitra

>  <Target> (393)
PDE

>  <Form> (393)
Dydrate

>  <URL> (393)
http://www.selleckchem.com/products/Vardenafil(Vivanza).html

>  <CAS Number> (393)
224785-90-4

>  <ALogP> (393)
2.109

>  <HBA_Count> (393)
6

>  <HBD_Count> (393)
1

>  <Num_RotatableBonds> (393)
8

>  <Name> (393)
Vardenafil hydrochloride trihydrate.cdx

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/10201610082D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
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 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (394)
741

>  <Formula> (394)
C20H24ClN

>  <MolWeight> (394)
313.86426

>  <Item Name> (394)
Maprotiline hydrochloride

>  <Catalog Number> (394)
S2517

>  <Synonyms> (394)
Deprilept, Ludiomil, Psymion

>  <Target> (394)
Reuptake inhibitor

>  <Form> (394)
Hydrochloride

>  <URL> (394)
http://www.selleckchem.com/products/Maprotiline-hydrochloride.html

>  <CAS Number> (394)
10347-81-6

>  <ALogP> (394)
4.498

>  <HBA_Count> (394)
0

>  <HBD_Count> (394)
1

>  <Num_RotatableBonds> (394)
4

>  <Name> (394)
Maprotiline hydrochloride.cdx

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/10201610082D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
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 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (395)
742

>  <Formula> (395)
C14H15ClN2

>  <MolWeight> (395)
246.7353

>  <Item Name> (395)
Naphazoline hydrochloride (Naphcon)

>  <Catalog Number> (395)
S2519

>  <Synonyms> (395)
Naphcon, Albalon

>  <Target> (395)
Adrenergic Receptor

>  <Form> (395)
Hydrochloride

>  <URL> (395)
http://www.selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

>  <CAS Number> (395)
550-99-2

>  <ALogP> (395)
2.442

>  <HBA_Count> (395)
1

>  <HBD_Count> (395)
1

>  <Num_RotatableBonds> (395)
2

>  <Name> (395)
Naphazoline hydrochloride.cdx

$$$$
Epinephrine bitartrate.cdx
csChFnd80/10201610082D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0360    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (396)
743

>  <Formula> (396)
C13H19NO9

>  <MolWeight> (396)
333.29126

>  <Item Name> (396)
Epinephrine bitartrate (Adrenalinium)

>  <Catalog Number> (396)
S2521

>  <Synonyms> (396)
D02149, Adrenalinetartrate, Adrenaline tatrate, Epinephrine Acid Tartrate

>  <Target> (396)
Adrenergic Receptor

>  <Form> (396)
Bitartrate

>  <URL> (396)
http://www.selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

>  <CAS Number> (396)
51-42-3

>  <ALogP> (396)
-3.996

>  <HBA_Count> (396)
2

>  <HBD_Count> (396)
6

>  <Num_RotatableBonds> (396)
6

>  <Name> (396)
Epinephrine bitartrate.cdx

$$$$
L-Adrenaline.cdx
csChFnd80/10201610082D

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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    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (397)
744

>  <Formula> (397)
C9H13NO3

>  <MolWeight> (397)
183.20442

>  <Item Name> (397)
L-Adrenaline (Epinephrine)

>  <Catalog Number> (397)
S2522

>  <Synonyms> (397)
Adrenaline, d-Adrenaline, Adnephrine, Adrenalin, Chelafrin, Epinefrina, Epinephran, Epirenan, Exadri

>  <Target> (397)
Others

>  <Form> (397)
Free Base

>  <URL> (397)
http://www.selleckchem.com/products/L-Adrenaline-Epinephrine.html

>  <CAS Number> (397)
51-43-4

>  <ALogP> (397)
0.372

>  <HBA_Count> (397)
0

>  <HBD_Count> (397)
4

>  <Num_RotatableBonds> (397)
3

>  <Name> (397)
L-Adrenaline.cdx

$$$$
Phenytoin sodium.cdx
csChFnd80/10201610082D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (398)
745

>  <Formula> (398)
C15H11N2NaO2

>  <MolWeight> (398)
274.24981

>  <Item Name> (398)
Phenytoin sodium (Dilantin)

>  <Catalog Number> (398)
S2524

>  <Synonyms> (398)
Aleviatin, Diphenylhydantoin sodium, Eptoin, Phenytoin soluble, Prompt; Phenytek

>  <Target> (398)
Sodium Channel

>  <Form> (398)
Sodium Salt

>  <URL> (398)
http://www.selleckchem.com/products/Phenytoin-sodium-Dilantin.html

>  <CAS Number> (398)
630-93-3

>  <ALogP> (398)
2.084

>  <HBA_Count> (398)
2

>  <HBD_Count> (398)
1

>  <Num_RotatableBonds> (398)
2

>  <Name> (398)
Phenytoin sodium.cdx

$$$$
Phenytoin.cdx
csChFnd80/10201610082D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    1.9922    4.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (399)
746

>  <Formula> (399)
C15H12N2O2

>  <MolWeight> (399)
252.26798

>  <Item Name> (399)
Phenytoin (Lepitoin)

>  <Catalog Number> (399)
S2525

>  <Synonyms> (399)
Di-Hydan, Dihycon, Dilabid, Diphedan, Diphenat, Diphenylan, Diphenylhydantoin, Hydantol, Lehydan, NS

>  <Target> (399)
Sodium Channel

>  <Form> (399)
Free Base

>  <URL> (399)
http://www.selleckchem.com/products/Phenytoin-Lepitoin.html

>  <CAS Number> (399)
57-41-0

>  <ALogP> (399)
2.105

>  <HBA_Count> (399)
2

>  <HBD_Count> (399)
2

>  <Num_RotatableBonds> (399)
2

>  <Name> (399)
Phenytoin.cdx

$$$$
Dopamine hydrochloride.cdx
csChFnd80/10201610082D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (400)
749

>  <Formula> (400)
C8H12ClNO2

>  <MolWeight> (400)
189.63938

>  <Item Name> (400)
Dopamine hydrochloride (Inotropin)

>  <Catalog Number> (400)
S2529

>  <Synonyms> (400)
ASL 279, Cardiosteril, Dopamine Fresenius, Dopastat, Intropin, Rascordin, Revivan, Tensamin

>  <Target> (400)
Dopamine Receptor

>  <Form> (400)
Hydrochloride

>  <URL> (400)
http://www.selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

>  <CAS Number> (400)
62-31-7

>  <ALogP> (400)
1.155

>  <HBA_Count> (400)
0

>  <HBD_Count> (400)
3

>  <Num_RotatableBonds> (400)
2

>  <Name> (400)
Dopamine hydrochloride.cdx

$$$$
Asaraldehyde.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (401)
750

>  <Formula> (401)
C10H12O4

>  <MolWeight> (401)
196.19988

>  <Item Name> (401)
Asaraldehyde (Asaronaldehyde)

>  <Catalog Number> (401)
S2531

>  <Synonyms> (401)
Asaronaldehyde, Asarylaldehyde, NSC 89299

>  <Target> (401)
COX

>  <Form> (401)
Free Base

>  <URL> (401)
http://www.selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

>  <CAS Number> (401)
4460-86-0

>  <ALogP> (401)
1.54

>  <HBA_Count> (401)
4

>  <HBD_Count> (401)
0

>  <Num_RotatableBonds> (401)
4

>  <Name> (401)
Asaraldehyde.cdx

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (402)
752

>  <Formula> (402)
C17H22ClNO3

>  <MolWeight> (402)
323.81448

>  <Item Name> (402)
Ritodrine hydrochloride (Yutopar)

>  <Catalog Number> (402)
S2533

>  <Synonyms> (402)
DU 21220; Miolene; NSC 291565

>  <Target> (402)
Adrenergic Receptor

>  <Form> (402)
Hydrochloride

>  <URL> (402)
www.selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

>  <CAS Number> (402)
23239-51-2

>  <ALogP> (402)
3.037

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0

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4

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6

>  <Name> (402)
Ritodrine hydrochloride.cdx

$$$$
untitled.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (403)
757

>  <Formula> (403)
C19H18ClN3O5S

>  <MolWeight> (403)
435.88132

>  <Item Name> (403)
Rivaroxaban (Xarelto)

>  <Catalog Number> (403)
S3002

>  <Synonyms> (403)
N/A

>  <Target> (403)
Factor Xa

>  <Form> (403)
Free Base

>  <URL> (403)
http://www.selleckchem.com/products/Rivaroxaban.html

>  <CAS Number> (403)
366789-02-8

>  <ALogP> (403)
1.797

>  <HBA_Count> (403)
5

>  <HBD_Count> (403)
1

>  <Num_RotatableBonds> (403)
5

>  <Name> (403)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/10201610082D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (404)
761

>  <Formula> (404)
C15H9FN2O3

>  <MolWeight> (404)
284.2419632

>  <Item Name> (404)
PTC124 (Ataluren)

>  <Catalog Number> (404)
S6003

>  <Synonyms> (404)
N/A

>  <Target> (404)
Others

>  <Form> (404)
Free Base

>  <URL> (404)
http://www.selleckchem.com/products/PTC124.html

>  <CAS Number> (404)
775304-57-9

>  <ALogP> (404)
2.98

>  <HBA_Count> (404)
4

>  <HBD_Count> (404)
0

>  <Num_RotatableBonds> (404)
3

>  <Name> (404)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (405)
762

>  <Formula> (405)
C19H12F4N4O2

>  <MolWeight> (405)
404.3177928

>  <Item Name> (405)
VX-702

>  <Catalog Number> (405)
S6005

>  <Synonyms> (405)
N/A

>  <Target> (405)
p38 MAPK

>  <Form> (405)
Free Base

>  <URL> (405)
http://www.selleckchem.com/products/VX-702.html

>  <CAS Number> (405)
745833-23-2

>  <ALogP> (405)
3.682

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3

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2

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4

>  <Name> (405)
untitled.cdx

$$$$
CP-690550 citrate.cdx
csChFnd80/10201610082D

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763

>  <Formula> (406)
C22H28N6O8

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Tofacitinib citrate (CP-690550 citrate)

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S5001

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N/A

>  <Target> (406)
JAK

>  <Form> (406)
Citrate

>  <URL> (406)
http://www.selleckchem.com/products/CP-690550.html

>  <CAS Number> (406)
540737-29-9

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0.193

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1

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>  <Name> (406)
CP-690550 citrate.cdx

$$$$
Toremifene Citrate.cdx
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>  <Mol_ID> (407)
764

>  <Formula> (407)
C32H36ClNO8

>  <MolWeight> (407)
598.08314

>  <Item Name> (407)
Toremifene Citrate (Fareston, Acapodene)

>  <Catalog Number> (407)
S1776

>  <Synonyms> (407)
Fareston, Acapodene

>  <Target> (407)
Others

>  <Form> (407)
Citrate

>  <URL> (407)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

>  <CAS Number> (407)
89778-27-8

>  <ALogP> (407)
1.945

>  <HBA_Count> (407)
4

>  <HBD_Count> (407)
0

>  <Num_RotatableBonds> (407)
14

>  <Name> (407)
Toremifene Citrate.cdx

$$$$
CAL-1011.cdx
csChFnd80/10201610082D

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C22H18FN7O

>  <MolWeight> (408)
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CAL-101 (GS-1101)

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CAL101

>  <Target> (408)
PI3K

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CAL-1011.cdx

$$$$
BI 6727.cdx
csChFnd80/10201610082D

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PLK

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BI 6727.cdx

$$$$
Esomeprazole sodium.cdx
csChFnd80/10201610082D

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M  END
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767

>  <Formula> (410)
C17H18N3NaO3S

>  <MolWeight> (410)
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Esomeprazole sodium (Nexium)

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N/A

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ATPase

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Free Base

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>  <CAS Number> (410)
161796-78-7

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Esomeprazole sodium.cdx

$$$$
PIK-294.cdx
csChFnd80/10201610082D

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768

>  <Formula> (411)
C28H23N7O2

>  <MolWeight> (411)
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PIK-294

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S2227

>  <Synonyms> (411)
N/A

>  <Target> (411)
PI3K

>  <Form> (411)
Free Base

>  <URL> (411)
http://www.selleckchem.com/products/PIK-294.html

>  <CAS Number> (411)
900185-02-6

>  <ALogP> (411)
4.867

>  <HBA_Count> (411)
5

>  <HBD_Count> (411)
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4

>  <Name> (411)
PIK-294.cdx

$$$$
TAME.cdx
csChFnd80/10201610082D

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769

>  <Formula> (412)
C14H22N4O4S

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TAME

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S2225

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N/A

>  <Target> (412)
APC

>  <Form> (412)
Free Base

>  <URL> (412)
http://www.selleckchem.com/products/TAME.html

>  <CAS Number> (412)
901-47-3

>  <ALogP> (412)
0.749

>  <HBA_Count> (412)
4

>  <HBD_Count> (412)
3

>  <Num_RotatableBonds> (412)
10

>  <Name> (412)
TAME.cdx

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/10201610082D

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>  <Mol_ID> (413)
770

>  <Formula> (413)
C20H16ClN5O3

>  <MolWeight> (413)
409.82574

>  <Item Name> (413)
Telatinib (BAY 57-9352)

>  <Catalog Number> (413)
S2231

>  <Synonyms> (413)
N/A

>  <Target> (413)
VEGFR, PDGFR, c-Kit

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Free Base

>  <URL> (413)
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>  <CAS Number> (413)
332012-40-5

>  <ALogP> (413)
3.861

>  <HBA_Count> (413)
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>  <Name> (413)
Telatinib (BAY 57-9352).cdx

$$$$
Phenformin hydrochloride.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (418)
780

>  <Formula> (418)
C21H22N6O3

>  <MolWeight> (418)
406.43778

>  <Item Name> (418)
OSI-027

>  <Catalog Number> (418)
S2624

>  <Synonyms> (418)
N/A

>  <Target> (418)
mTOR

>  <Form> (418)
Free Base

>  <URL> (418)
http://www.selleckchem.com/products/OSI027.html

>  <CAS Number> (418)
936890-98-1

>  <ALogP> (418)
3.376

>  <HBA_Count> (418)
5

>  <HBD_Count> (418)
2

>  <Num_RotatableBonds> (418)
4

>  <Name> (418)
OSI-027.cdx

$$$$
PP121.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (419)
781

>  <Formula> (419)
C17H17N7

>  <MolWeight> (419)
319.36378

>  <Item Name> (419)
PP-121

>  <Catalog Number> (419)
S2622

>  <Synonyms> (419)
N/A

>  <Target> (419)
DNA-PK, mTOR, PDGF

>  <Form> (419)
Free Base

>  <URL> (419)
http://www.selleckchem.com/products/PP121.html

>  <CAS Number> (419)
1092788-83-4

>  <ALogP> (419)
2.583

>  <HBA_Count> (419)
4

>  <HBD_Count> (419)
2

>  <Num_RotatableBonds> (419)
2

>  <Name> (419)
PP121.cdx

$$$$
WP1130.cdx
csChFnd80/10201610082D

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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (420)
784

>  <Formula> (420)
C19H18BrN3O

>  <MolWeight> (420)
384.26972

>  <Item Name> (420)
WP1130

>  <Catalog Number> (420)
S2243

>  <Synonyms> (420)
N/A

>  <Target> (420)
DUB, Bcr-Abl

>  <Form> (420)
Free Base

>  <URL> (420)
http://www.selleckchem.com/products/WP1130.html

>  <CAS Number> (420)
856243-80-6

>  <ALogP> (420)
4.546

>  <HBA_Count> (420)
2

>  <HBD_Count> (420)
1

>  <Num_RotatableBonds> (420)
6

>  <Name> (420)
WP1130.cdx

$$$$
Clomifene citrate.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (421)
785

>  <Formula> (421)
C32H36ClNO8

>  <MolWeight> (421)
598.08314

>  <Item Name> (421)
Clomifene citrate (Serophene)

>  <Catalog Number> (421)
S2561

>  <Synonyms> (421)
Clomid, Serophene, Milophene

>  <Target> (421)
Estrogen/progestogen Receptor

>  <Form> (421)
Citrate

>  <URL> (421)
http://www.selleckchem.com/products/Clomifene-citrate-Serophene.html

>  <CAS Number> (421)
50-41-9

>  <ALogP> (421)
2.129

>  <HBA_Count> (421)
4

>  <HBD_Count> (421)
0

>  <Num_RotatableBonds> (421)
14

>  <Name> (421)
Clomifene citrate.cdx

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (422)
789

>  <Formula> (422)
C11H18ClNO3

>  <MolWeight> (422)
247.71852

>  <Item Name> (422)
Isoprenaline hydrochloride

>  <Catalog Number> (422)
S2566

>  <Synonyms> (422)
Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747

>  <Target> (422)
Adrenergic Receptor

>  <Form> (422)
Hydrochloride

>  <URL> (422)
http://www.selleckchem.com/products/Isoprenaline-hydrochloride.html

>  <CAS Number> (422)
51-30-9

>  <ALogP> (422)
1.481

>  <HBA_Count> (422)
0

>  <HBD_Count> (422)
4

>  <Num_RotatableBonds> (422)
4

>  <Name> (422)
Isoprenaline hydrochloride.cdx

$$$$
Rosiglitazone.cdx
csChFnd80/10201610082D

 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
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M  END
>  <Mol_ID> (423)
790

>  <Formula> (423)
C18H19N3O3S

>  <MolWeight> (423)
357.42676

>  <Item Name> (423)
Rosiglitazone (Avandia)

>  <Catalog Number> (423)
S2556

>  <Synonyms> (423)
Avandia, BRL-49653

>  <Target> (423)
PPAR

>  <Form> (423)
Free Base

>  <URL> (423)
http://www.selleckchem.com/products/Rosiglitazone-Avandia.html

>  <CAS Number> (423)
122320-73-4

>  <ALogP> (423)
3.268

>  <HBA_Count> (423)
4

>  <HBD_Count> (423)
1

>  <Num_RotatableBonds> (423)
7

>  <Name> (423)
Rosiglitazone.cdx

$$$$
BKM-120.cdx
csChFnd80/10201610082D

 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
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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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 17  8  1  0  0  0  0
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M  END
>  <Mol_ID> (424)
791

>  <Formula> (424)
C18H21F3N6O2

>  <MolWeight> (424)
410.3935496

>  <Item Name> (424)
BKM120 (NVP-BKM120)

>  <Catalog Number> (424)
S2247

>  <Synonyms> (424)
N/A

>  <Target> (424)
PI3K

>  <Form> (424)
Free Base

>  <URL> (424)
http://www.selleckchem.com/products/BKM-120.html

>  <CAS Number> (424)
944396-07-0

>  <ALogP> (424)
2.342

>  <HBA_Count> (424)
5

>  <HBD_Count> (424)
1

>  <Num_RotatableBonds> (424)
4

>  <Name> (424)
BKM-120.cdx

$$$$
GW3965 hydrochloride.cdx
csChFnd80/10201610082D

 42 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (425)
793

>  <Formula> (425)
C33H32Cl2F3NO3

>  <MolWeight> (425)
618.5132896

>  <Item Name> (425)
GW3965 HCl

>  <Catalog Number> (425)
S2630

>  <Synonyms> (425)
GW-3965

>  <Target> (425)
Liver X Receptor

>  <Form> (425)
hydrochloride

>  <URL> (425)
http://www.selleckchem.com/products/gw3965.html

>  <CAS Number> (425)
405911-17-3

>  <ALogP> (425)
5.473

>  <HBA_Count> (425)
2

>  <HBD_Count> (425)
0

>  <Num_RotatableBonds> (425)
14

>  <Name> (425)
GW3965 hydrochloride.cdx

$$$$
LY2157299.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (426)
794

>  <Formula> (426)
C22H19N5O

>  <MolWeight> (426)
369.41916

>  <Item Name> (426)
Galunisertib (LY2157299)

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TAK-700.cdx
csChFnd80/10201610082D

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TAK-700.cdx

$$$$
PF-00562271.cdx
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FAK

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PF-00562271.cdx

$$$$
R547.cdx
csChFnd80/10201610082D

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>  <Name> (442)
R547.cdx

$$$$
SNX2112.cdx
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5

>  <Name> (454)
LY2603618.cdx

$$$$
Clinofbrate.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (455)
833

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C28H36O6

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Clinofibrate

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S2664

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Lipoclin

>  <Target> (455)
RAAS

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Free Base

>  <URL> (455)
http://www.selleckchem.com/products/clinofibrate.html

>  <CAS Number> (455)
30299-08-2

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6.829

>  <HBA_Count> (455)
4

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0

>  <Num_RotatableBonds> (455)
10

>  <Name> (455)
Clinofbrate.cdx

$$$$
GSK1120212.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (456)
834

>  <Formula> (456)
C26H23FIN5O4

>  <MolWeight> (456)
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>  <Item Name> (456)
GSK1120212 (Trametinib)

>  <Catalog Number> (456)
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>  <Synonyms> (456)
GSK212

>  <Target> (456)
MEK

>  <Form> (456)
Free Base

>  <URL> (456)
http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

>  <CAS Number> (456)
871700-17-3

>  <ALogP> (456)
3.176

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4

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2

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5

>  <Name> (456)
GSK1120212.cdx

$$$$
ICG001.cdx
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780757-88-2

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>  <Name> (457)
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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

$$$$
Geldanamycin.cdx
csChFnd80/10201610082D

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HSP

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Free Base

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Geldanamycin.cdx

$$$$
A769662.cdx
csChFnd80/10201610082D

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>  <Item Name> (464)
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AMPK

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844499-71-4

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3.135

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>  <Name> (464)
A769662.cdx

$$$$
KX2-391.cdx
csChFnd80/10201610082D

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N/A

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mTOR, PI3K

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Free Base

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GDC 0980.cdx

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/10201610082D

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SYN117

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Hydroxylase

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Hydrochloride

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170151-24-3

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Nepicastat hydrochloride.cdx

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/10201610082D

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Coreg, Dilatrend

>  <Target> (475)
Adrenergic Receptor

>  <Form> (475)
Free Base

>  <URL> (475)
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72956-09-3

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CARVEDILOL (carvedilol).cdx

$$$$
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csChFnd80/10201610082D

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C9H14ClNO2

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>  <Item Name> (476)
Phenylephrine hydrochloride

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S2569

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N/A

>  <Target> (476)
Adrenergic Receptor

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Hydrochloride

>  <URL> (476)
http://www.selleckchem.com/products/Phenylephrine-hydrochloride.html

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61-76-7

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Phenylephrine hydrochloride.cdx

$$$$
Medroxyprogesterone acetate.cdx
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C24H34O4

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Medroxyprogesterone acetate

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S2567

>  <Synonyms> (477)
Medroxyprogesterone 17-acetate, MPA

>  <Target> (477)
Estrogen/progestogen Receptor

>  <Form> (477)
Free Base

>  <URL> (477)
http://www.selleckchem.com/products/Medroxyprogesterone-acetate.html

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71-58-9

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3.755

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0

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Medroxyprogesterone acetate.cdx

$$$$
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C25H19NO3S

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N/A

>  <Target> (478)
DNA-PK, PI3K

>  <Form> (478)
Free Base

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503468-95-9

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NU-7441(KU-57788).cdx

$$$$
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C21H21Cl2NO5

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>  <Item Name> (479)
Flavopiridol (Alvocidib) HCl

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S2679

>  <Synonyms> (479)
N/A

>  <Target> (479)
CDK

>  <Form> (479)
Hydrochloride

>  <URL> (479)
http://www.selleckchem.com/products/flavopiridol-hydrochloride.html

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131740-09-5

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Flavopiridol hydrochloride.cdx

$$$$
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p38 MAPK

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Free Base

>  <URL> (480)
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586379-66-0

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PH797804.cdx

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EGFR

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csChFnd80/10201610082D

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GSK-3

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>  <URL> (482)
http://www.selleckchem.com/products/sb-415286.html

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mTOR

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Aurora Kinase

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csChFnd80/10201610082D

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PDGFR

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csChFnd80/10201610082D

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Caspase

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>  <Formula> (490)
C20H22ClN3O2

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>  <Item Name> (490)
Tubastatin A hydrochloride

>  <Catalog Number> (490)
S2627

>  <Synonyms> (490)
N/A

>  <Target> (490)
HDAC

>  <Form> (490)
Hydrochloride

>  <URL> (490)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

>  <CAS Number> (490)
1310693-92-5

>  <ALogP> (490)
3.463

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>  <Name> (490)
Tubastatin A hydrochloride.cdx

$$$$
AG-1478.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (491)
880

>  <Formula> (491)
C16H14ClN3O2

>  <MolWeight> (491)
315.75426

>  <Item Name> (491)
AG-1478 (Tyrphostin AG-1478)

>  <Catalog Number> (491)
S2728

>  <Synonyms> (491)
Tyrphostin AG-1478

>  <Target> (491)
EGFR

>  <Form> (491)
Free Base

>  <URL> (491)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

>  <CAS Number> (491)
153436-53-4

>  <ALogP> (491)
4.109

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4

>  <HBD_Count> (491)
1

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4

>  <Name> (491)
AG-1478.cdx

$$$$
PF-04691502.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (492)
881

>  <Formula> (492)
C22H27N5O4

>  <MolWeight> (492)
425.48088

>  <Item Name> (492)
PF-04691502

>  <Catalog Number> (492)
S2743

>  <Synonyms> (492)
N/A

>  <Target> (492)
mTOR, PI3K, Akt

>  <Form> (492)
Free Base

>  <URL> (492)
http://www.selleckchem.com/products/pf-04691502.html

>  <CAS Number> (492)
1013101-36-4

>  <ALogP> (492)
1.616

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6

>  <Name> (492)
PF-04691502.cdx

$$$$
Benidipine hydrochloride.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (493)
883

>  <Formula> (493)
C28H32ClN3O6

>  <MolWeight> (493)
542.02318

>  <Item Name> (493)
Benidipine hydrochloride

>  <Catalog Number> (493)
S2017

>  <Synonyms> (493)
N/A

>  <Target> (493)
calcium channel

>  <Form> (493)
Hydrochloride

>  <URL> (493)
http://www.selleckchem.com/products/benidipine-hydrochloride.html

>  <CAS Number> (493)
91599-74-5

>  <ALogP> (493)
4.36

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>  <Name> (493)
Benidipine hydrochloride.cdx

$$$$
Formoterol fumarate.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (494)
887

>  <Formula> (494)
C42H52N4O12

>  <MolWeight> (494)
804.88188

>  <Item Name> (494)
Formoterol hemifumarate

>  <Catalog Number> (494)
S2020

>  <Synonyms> (494)
N/A

>  <Target> (494)
Adrenergic Receptor

>  <Form> (494)
Fumarate

>  <URL> (494)
http://www.selleckchem.com/products/formoterol-hemifumarate.html

>  <CAS Number> (494)
43229-80-7

>  <ALogP> (494)
-1.526

>  <HBA_Count> (494)
6

>  <HBD_Count> (494)
8

>  <Num_RotatableBonds> (494)
18

>  <Name> (494)
Formoterol fumarate.cdx

$$$$
Ketotifen fumarate.cdx
csChFnd80/10201610082D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2570    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
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M  END
>  <Mol_ID> (495)
888

>  <Formula> (495)
C23H23NO5S

>  <MolWeight> (495)
425.49742

>  <Item Name> (495)
Ketotifen fumarate (Zaditor)

>  <Catalog Number> (495)
S2024

>  <Synonyms> (495)
N/A

>  <Target> (495)
Histamine Receptor

>  <Form> (495)
Fumarate

>  <URL> (495)
http://www.selleckchem.com/products/ketotifen-fumarate-zaditor.html

>  <CAS Number> (495)
34580-14-8

>  <ALogP> (495)
0.772

>  <HBA_Count> (495)
3

>  <HBD_Count> (495)
0

>  <Num_RotatableBonds> (495)
2

>  <Name> (495)
Ketotifen fumarate.cdx

$$$$
Lacidipine.cdx
csChFnd80/10201610082D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (496)
889

>  <Formula> (496)
C26H33NO6

>  <MolWeight> (496)
455.54332

>  <Item Name> (496)
Lacidipine (Lacipil, Motens)

>  <Catalog Number> (496)
S1994

>  <Synonyms> (496)
Lacipil, Motens

>  <Target> (496)
Calcium Channel

>  <Form> (496)
Free Base

>  <URL> (496)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

>  <CAS Number> (496)
103890-78-4

>  <ALogP> (496)
3.824

>  <HBA_Count> (496)
6

>  <HBD_Count> (496)
1

>  <Num_RotatableBonds> (496)
11

>  <Name> (496)
Lacidipine.cdx

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/10201610082D

 20 19  0  0  0  0  0  0  0  0999 V2000
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 16 18  1  0  0  0  0
 12 19  2  0  0  0  0
M  END
>  <Mol_ID> (497)
894

>  <Formula> (497)
C15H25ClN2O2

>  <MolWeight> (497)
300.8242

>  <Item Name> (497)
Tetracaine hydrochloride (Pontocaine)

>  <Catalog Number> (497)
S2573

>  <Synonyms> (497)
N/A

>  <Target> (497)
Calcium Channel

>  <Form> (497)
Hydrochloride

>  <URL> (497)
http://www.selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

>  <CAS Number> (497)
136-47-0

>  <ALogP> (497)
3.343

>  <HBA_Count> (497)
2

>  <HBD_Count> (497)
1

>  <Num_RotatableBonds> (497)
9

>  <Name> (497)
Tetracaine hydrochloride.cdx

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/10201610082D

 27 26  0  0  0  0  0  0  0  0999 V2000
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (498)
906

>  <Formula> (498)
C18H28N2O7

>  <MolWeight> (498)
384.42412

>  <Item Name> (498)
Enalaprilat dihydrate

>  <Catalog Number> (498)
S1657

>  <Synonyms> (498)
N/A

>  <Target> (498)
RAAS

>  <Form> (498)
Dihydrate

>  <URL> (498)
http://www.selleckchem.com/products/Enalaprilat.html

>  <CAS Number> (498)
84680-54-6

>  <ALogP> (498)
-1.53

>  <HBA_Count> (498)
3

>  <HBD_Count> (498)
1

>  <Num_RotatableBonds> (498)
8

>  <Name> (498)
ENALAPRILAT (enalaprilat).cdx

$$$$
Acemetacin.cdx
csChFnd80/10201610082D

 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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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (499)
908

>  <Formula> (499)
C21H18ClNO6

>  <MolWeight> (499)
415.82372

>  <Item Name> (499)
Acemetacin (Emflex)

>  <Catalog Number> (499)
S2602

>  <Synonyms> (499)
N/A

>  <Target> (499)
Others

>  <Form> (499)
Free Base

>  <URL> (499)
http://www.selleckchem.com/products/acemetacin-emflex.html

>  <CAS Number> (499)
53164-05-9

>  <ALogP> (499)
3.942

>  <HBA_Count> (499)
5

>  <HBD_Count> (499)
0

>  <Num_RotatableBonds> (499)
7

>  <Name> (499)
Acemetacin.cdx

$$$$
Phenacetin.cdx
csChFnd80/10201610082D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (500)
917

>  <Formula> (500)
C10H13NO2

>  <MolWeight> (500)
179.21572

>  <Item Name> (500)
Phenacetin

>  <Catalog Number> (500)
S2577

>  <Synonyms> (500)
N/A

>  <Target> (500)
COX

>  <Form> (500)
Free Base

>  <URL> (500)
http://www.selleckchem.com/products/phenacetin.html

>  <CAS Number> (500)
62-44-2

>  <ALogP> (500)
1.282

>  <HBA_Count> (500)
2

>  <HBD_Count> (500)
1

>  <Num_RotatableBonds> (500)
3

>  <Name> (500)
Phenacetin.cdx

$$$$
Tolfenamic acid.cdx
csChFnd80/10201610082D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (501)
921

>  <Formula> (501)
C14H12ClNO2

>  <MolWeight> (501)
261.70358

>  <Item Name> (501)
Tolfenamic acid

>  <Catalog Number> (501)
S1959

>  <Synonyms> (501)
N/A

>  <Target> (501)
Others

>  <Form> (501)
Free Base

>  <URL> (501)
http://www.selleckchem.com/products/tolfenamic-acid.html

>  <CAS Number> (501)
13710-19-5

>  <ALogP> (501)
4.16

>  <HBA_Count> (501)
1

>  <HBD_Count> (501)
1

>  <Num_RotatableBonds> (501)
3

>  <Name> (501)
Tolfenamic acid.cdx

$$$$
Zidovudine.cdx
csChFnd80/10201610082D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (502)
923

>  <Formula> (502)
C10H13N5O4

>  <MolWeight> (502)
267.24132

>  <Item Name> (502)
Zidovudine (Retrovir)

>  <Catalog Number> (502)
S2579

>  <Synonyms> (502)
azidothymidine

>  <Target> (502)
Others

>  <Form> (502)
Free Base

>  <URL> (502)
http://www.selleckchem.com/products/zidovudine-retrovir.html

>  <CAS Number> (502)
30516-87-1

>  <ALogP> (502)
0.064

>  <HBA_Count> (502)
4

>  <HBD_Count> (502)
2

>  <Num_RotatableBonds> (502)
3

>  <Name> (502)
Zidovudine.cdx

$$$$
Gliclazide.cdx
csChFnd80/10201610082D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (503)
929

>  <Formula> (503)
C15H21N3O3S

>  <MolWeight> (503)
323.41054

>  <Item Name> (503)
Gliclazide (Diamicron)

>  <Catalog Number> (503)
S2601

>  <Synonyms> (503)
N/A

>  <Target> (503)
Others

>  <Form> (503)
Free Base

>  <URL> (503)
http://www.selleckchem.com/products/gliclazide-diamicron.html

>  <CAS Number> (503)
21187-98-4

>  <ALogP> (503)
1.905

>  <HBA_Count> (503)
3

>  <HBD_Count> (503)
2

>  <Num_RotatableBonds> (503)
3

>  <Name> (503)
Gliclazide.cdx

$$$$
Quinapril hydrochloride.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (504)
932

>  <Formula> (504)
C25H31ClN2O5

>  <MolWeight> (504)
474.97704

>  <Item Name> (504)
Quinapril hydrochloride (Accupril)

>  <Catalog Number> (504)
S2581

>  <Synonyms> (504)
N/A

>  <Target> (504)
RAAS

>  <Form> (504)
Hydrochloride

>  <URL> (504)
http://www.selleckchem.com/products/quinapril-hydrochloride-accupril.html

>  <CAS Number> (504)
82586-55-8

>  <ALogP> (504)
1.038

>  <HBA_Count> (504)
4

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1

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10

>  <Name> (504)
Quinapril hydrochloride.cdx

$$$$
Scopine.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (505)
933

>  <Formula> (505)
C8H13NO2

>  <MolWeight> (505)
155.19432

>  <Item Name> (505)
Scopine

>  <Catalog Number> (505)
S2545

>  <Synonyms> (505)
N/A

>  <Target> (505)
Others

>  <Form> (505)
Free Base

>  <URL> (505)
http://www.selleckchem.com/products/scopine.html

>  <CAS Number> (505)
498-45-3

>  <ALogP> (505)
-0.627

>  <HBA_Count> (505)
1

>  <HBD_Count> (505)
1

>  <Num_RotatableBonds> (505)
0

>  <Name> (505)
Scopine.cdx

$$$$
Captopril.cdx
csChFnd80/10201610082D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (506)
935

>  <Formula> (506)
C9H15NO3S

>  <MolWeight> (506)
217.2853

>  <Item Name> (506)
Captopril (Capoten)

>  <Catalog Number> (506)
S2051

>  <Synonyms> (506)
N/A

>  <Target> (506)
RAAS

>  <Form> (506)
Free Base

>  <URL> (506)
http://www.selleckchem.com/products/captopril-capoten.html

>  <CAS Number> (506)
62571-86-2

>  <ALogP> (506)
0.667

>  <HBA_Count> (506)
2

>  <HBD_Count> (506)
0

>  <Num_RotatableBonds> (506)
3

>  <Name> (506)
Captopril.cdx

$$$$
Gimeracil.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (507)
940

>  <Formula> (507)
C5H4ClNO2

>  <MolWeight> (507)
145.54376

>  <Item Name> (507)
Gimeracil

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S2055

>  <Synonyms> (507)
N/A

>  <Target> (507)
Dehydrogenase

>  <Form> (507)
Free Base

>  <URL> (507)
http://www.selleckchem.com/products/gimeracil.html

>  <CAS Number> (507)
103766-25-2

>  <ALogP> (507)
-0.493

>  <HBA_Count> (507)
1

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2

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0

>  <Name> (507)
Gimeracil.cdx

$$$$
Lornoxicam.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (508)
941

>  <Formula> (508)
C13H10ClN3O4S2

>  <MolWeight> (508)
371.8192

>  <Item Name> (508)
Lornoxicam (Xefo)

>  <Catalog Number> (508)
S2047

>  <Synonyms> (508)
N/A

>  <Target> (508)
Others

>  <Form> (508)
Free Base

>  <URL> (508)
http://www.selleckchem.com/products/lornoxicam-xefo.html

>  <CAS Number> (508)
70374-39-9

>  <ALogP> (508)
0.913

>  <HBA_Count> (508)
4

>  <HBD_Count> (508)
2

>  <Num_RotatableBonds> (508)
2

>  <Name> (508)
Lornoxicam.cdx

$$$$
Memantine HCl.cdx
csChFnd80/10201610082D

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.3216    0.9987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9937    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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 11 10  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (509)
942

>  <Formula> (509)
C12H22ClN

>  <MolWeight> (509)
215.76278

>  <Item Name> (509)
Memantine hydrochloride (Namenda)

>  <Catalog Number> (509)
S2043

>  <Synonyms> (509)
N/A

>  <Target> (509)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (509)
Hydrochloride

>  <URL> (509)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

>  <CAS Number> (509)
41100-52-1

>  <ALogP> (509)
2.289

>  <HBA_Count> (509)
0

>  <HBD_Count> (509)
1

>  <Num_RotatableBonds> (509)
0

>  <Name> (509)
Memantine HCl.cdx

$$$$
Metoprolol tartrate.cdx
csChFnd80/10201610082D

 48 47  0  0  0  0  0  0  0  0999 V2000
   23.1152    4.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3318    5.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    5.4707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6903    4.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5443    4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3318    6.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4779    5.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9027    6.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6269   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6269    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0259   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4299   11.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1244   10.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    8.9100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   10.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6269    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4299    5.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1244    3.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    2.7543    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    3.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    1.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
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  1 10  1  6  0  0  0
 11 12  2  0  0  0  0
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 14 15  1  0  0  0  0
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 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
M  END
>  <Mol_ID> (510)
943

>  <Formula> (510)
C34H56N2O12

>  <MolWeight> (510)
684.81464

>  <Item Name> (510)
Metoprolol tartrate

>  <Catalog Number> (510)
S1856

>  <Synonyms> (510)
N/A

>  <Target> (510)
Adrenergic Receptor

>  <Form> (510)
Tartrate

>  <URL> (510)
http://www.selleckchem.com/products/metoprolol-tartrate.html

>  <CAS Number> (510)
392-17-7

>  <ALogP> (510)
-3.559

>  <HBA_Count> (510)
6

>  <HBD_Count> (510)
6

>  <Num_RotatableBonds> (510)
21

>  <Name> (510)
Metoprolol tartrate.cdx

$$$$
Nimesulide.cdx
csChFnd80/10201610082D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    8.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
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  3 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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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> (511)
944

>  <Formula> (511)
C13H12N2O5S

>  <MolWeight> (511)
308.30978

>  <Item Name> (511)
Nimesulide

>  <Catalog Number> (511)
S2040

>  <Synonyms> (511)
N/A

>  <Target> (511)
Others

>  <Form> (511)
Free Base

>  <URL> (511)
http://www.selleckchem.com/products/nimesulide.html

>  <CAS Number> (511)
51803-78-2

>  <ALogP> (511)
2.195

>  <HBA_Count> (511)
3

>  <HBD_Count> (511)
1

>  <Num_RotatableBonds> (511)
5

>  <Name> (511)
Nimesulide.cdx

$$$$
Orphenadrine citrate.cdx
csChFnd80/10201610082D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.8098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6500    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8624    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0748    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  2  0  0  0  0
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 14  1  1  0  0  0  0
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 19  4  1  0  0  0  0
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 26 28  2  0  0  0  0
 22 29  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
>  <Mol_ID> (512)
946

>  <Formula> (512)
C24H31NO8

>  <MolWeight> (512)
461.50484

>  <Item Name> (512)
Orphenadrine citrate (Norflex)

>  <Catalog Number> (512)
S2054

>  <Synonyms> (512)
N/A

>  <Target> (512)
AChR

>  <Form> (512)
Citrate

>  <URL> (512)
http://www.selleckchem.com/products/orphenadrine-citrate-norflex.html

>  <CAS Number> (512)
4682-36-4

>  <ALogP> (512)
-0.483

>  <HBA_Count> (512)
4

>  <HBD_Count> (512)
0

>  <Num_RotatableBonds> (512)
11

>  <Name> (512)
Orphenadrine citrate.cdx

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/10201610082D

 26 27  0  0  0  0  0  0  0  0999 V2000
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   13.3073    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.5500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    2.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7945    5.1194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  4  9  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (513)
948

>  <Formula> (513)
C19H21ClN2O3S

>  <MolWeight> (513)
392.89964

>  <Item Name> (513)
Pioglitazone hydrochloride (Actos)

>  <Catalog Number> (513)
S2046

>  <Synonyms> (513)
N/A

>  <Target> (513)
Others

>  <Form> (513)
Hydrochloride

>  <URL> (513)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

>  <CAS Number> (513)
112529-15-4

>  <ALogP> (513)
4.289

>  <HBA_Count> (513)
4

>  <HBD_Count> (513)
1

>  <Num_RotatableBonds> (513)
7

>  <Name> (513)
Pioglitazone hydrochloride.cdx

$$$$

csChFnd80/10201610082D

 75 80  0  0  0  0  0  0  0  0999 V2000
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 73 75  1  0  0  0  0
M  END
>  <Mol_ID> (514)
952

>  <Formula> (514)
C58H66O15S2

>  <MolWeight> (514)
1067.26564

>  <Item Name> (514)
TAK-875

>  <Catalog Number> (514)
S2637

>  <Synonyms> (514)
N/A

>  <Target> (514)
GPR

>  <Form> (514)
Hydrate

>  <URL> (514)
http://www.selleckchem.com/products/tak-875.html

>  <CAS Number> (514)
1374598-80-7

>  <ALogP> (514)
9.968

>  <HBA_Count> (514)
12

>  <HBD_Count> (514)
0

>  <Num_RotatableBonds> (514)
22

$$$$
AMG 458.cdx
csChFnd80/10201610082D

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NVP-BGT226

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>  <Synonyms> (523)
N/A

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PI3K, mTOR

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http://www.selleckchem.com/products/nvp-bgt226.html

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1245537-68-1

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YM201636.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (524)
966

>  <Formula> (524)
C25H21N7O3

>  <MolWeight> (524)
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>  <Item Name> (524)
YM201636

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S1219

>  <Synonyms> (524)
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>  <Target> (524)
PI3K

>  <Form> (524)
Free Base

>  <URL> (524)
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>  <CAS Number> (524)
371942-69-7

>  <ALogP> (524)
2.467

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2

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4

>  <Name> (524)
YM201636.cdx

$$$$
AG1024.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (525)
967

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C14H13BrN2O

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305.16982

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S1234

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N/A

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IGF-1R

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Free Base

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65678-07-1

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3.922

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0

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AG1024.cdx

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (526)
968

>  <Formula> (526)
C25H30ClI2NO3

>  <MolWeight> (526)
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>  <Item Name> (526)
Amiodarone HCl

>  <Catalog Number> (526)
S1979

>  <Synonyms> (526)
N/A

>  <Target> (526)
Potassium Channel

>  <Form> (526)
Hydrochloride

>  <URL> (526)
http://www.selleckchem.com/products/amiodarone-hcl.html

>  <CAS Number> (526)
19774-82-4

>  <ALogP> (526)
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>  <Name> (526)
Amiodarone hydrochloride.cdx

$$$$
KW-2478.cdx
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C30H42N2O9

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KW-2478

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S2685

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N/A

>  <Target> (527)
HSP

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819812-04-9

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KW-2478.cdx

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3-Methyladenine.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (528)
971

>  <Formula> (528)
C6H7N5

>  <MolWeight> (528)
149.15328

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3-Methyladenine (3-MA)

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S2767

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3-MA

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PI3K

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Free Base

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5142-23-4

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3

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1

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0

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3-Methyladenine.cdx

$$$$
ARQ-197.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (529)
972

>  <Formula> (529)
C23H19N3O2

>  <MolWeight> (529)
369.41586

>  <Item Name> (529)
ARQ 197 (Tivantinib)

>  <Catalog Number> (529)
S2753

>  <Synonyms> (529)
N/A

>  <Target> (529)
c-Met

>  <Form> (529)
Free Base

>  <URL> (529)
http://www.selleckchem.com/products/arq-197.html

>  <CAS Number> (529)
905854-02-6

>  <ALogP> (529)
3.52

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2

>  <HBD_Count> (529)
2

>  <Num_RotatableBonds> (529)
2

>  <Name> (529)
ARQ-197.cdx

$$$$
BX-795.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (530)
973

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C23H26IN7O2S

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>  <Item Name> (530)
BX-795

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S1274

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N/A

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PDK-1, IKK

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702675-74-9

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>  <Name> (530)
BX-795.cdx

$$$$
BX-912.cdx
csChFnd80/10201610082D

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48208-26-0

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RG108.cdx

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Canagliflozin.cdx
csChFnd80/10201610082D

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SGLT

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842133-18-0

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Canagliflozin.cdx

$$$$
CUDC-907.cdx
csChFnd80/10201610082D

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HDAC, PI3K

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CUDC-907.cdx

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983

>  <Formula> (539)
C27H33FN6O7

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Dovitinib Dilactic acid (TKI258 Dilactic aci

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S2769

>  <Synonyms> (539)
CHIR-258 Dilactic acid

>  <Target> (539)
Flt, FGFR, PDGFR, VEGFR, c-Kit

>  <Form> (539)
Dilactic Acid

>  <URL> (539)
http://www.selleckchem.com/products/dovitinib.html

>  <CAS Number> (539)
852433-84-2

>  <ALogP> (539)
-2.038

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4

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5

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4

$$$$
AST-1306.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (540)
984

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C31H26ClFN4O5S

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621.0783432

>  <Item Name> (540)
AST-1306

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S2185

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N/A

>  <Target> (540)
EGFR

>  <Form> (540)
Mesylate

>  <URL> (540)
http://www.selleckchem.com/products/ast-1306.html

>  <CAS Number> (540)
1050500-29-2

>  <ALogP> (540)
7.381

>  <HBA_Count> (540)
4

>  <HBD_Count> (540)
2

>  <Num_RotatableBonds> (540)
8

>  <Name> (540)
AST-1306.cdx

$$$$
BMS265246.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (541)
985

>  <Formula> (541)
C18H17F2N3O2

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345.3432864

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BMS-265246

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S2014

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N/A

>  <Target> (541)
CDK

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Free Base

>  <URL> (541)
http://www.selleckchem.com/products/bms-265246.html

>  <CAS Number> (541)
582315-72-8

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4

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>  <Name> (541)
BMS265246.cdx

$$$$
MK-2048.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (542)
986

>  <Formula> (542)
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Integrase

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869901-69-9

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>  <Name> (542)
MK-2048.cdx

$$$$
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TGF-beta/Smad

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Free Base

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694433-59-5

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SB505124.cdx

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c-Met, FGFR, PDGFR

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MK-2461.cdx

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Nocodazole.cdx
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989

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C14H11N3O3S

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Nocodazole

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N/A

>  <Target> (545)
Microtubule Associated

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Free Base

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31430-18-9

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Nocodazole.cdx

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CPI-613.cdx
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CPI-613.cdx

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>  <Target> (552)
Sodium Channel

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Free Base

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944261-79-4

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A-803467.cdx

$$$$
Laquinimod(ABR-215062).cdx
csChFnd80/10201610082D

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C19H17ClN2O3

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Laquinimod (ABR-215062)

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S2787

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N/A

>  <Target> (553)
Others

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Free Base

>  <URL> (553)
http://www.selleckchem.com/products/laquinimod-abr-215062.html

>  <CAS Number> (553)
248281-84-7

>  <ALogP> (553)
2.884

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1

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3

>  <Name> (553)
Laquinimod(ABR-215062).cdx

$$$$
CP-690550.cdx
csChFnd80/10201610082D

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998

>  <Formula> (554)
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>  <MolWeight> (554)
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>  <Item Name> (554)
Tofacitinib (CP-690550, Tasocitinib)

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S2789

>  <Synonyms> (554)
Tasocitinib

>  <Target> (554)
JAK

>  <Form> (554)
Free Base

>  <URL> (554)
http://www.selleckchem.com/products/tofacitinib-cp-690550.html

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477600-75-2

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>  <Name> (554)
CP-690550.cdx

$$$$
Torcetrapib.cdx
csChFnd80/10201610082D

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CETP

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>  <Name> (555)
Torcetrapib.cdx

$$$$
WP1066.cdx
csChFnd80/10201610082D

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>  <Formula> (556)
C17H14BrN3O

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N/A

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JAK

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Free Base

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857064-38-1

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WP1066.cdx

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csChFnd80/10201610082D

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S3019

>  <Synonyms> (557)
N/A

>  <Target> (557)
ATPase

>  <Form> (557)
Ethanolamine

>  <URL> (557)
http://www.selleckchem.com/products/ciclopirox-ethanolamine.html

>  <CAS Number> (557)
41621-49-2

>  <ALogP> (557)
1.302

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Ciclopirox ethanolamine.cdx

$$$$
Bufexamac.cdx
csChFnd80/10201610082D

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1006

>  <Formula> (558)
C12H17NO3

>  <MolWeight> (558)
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>  <Item Name> (558)
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N/A

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HDAC

>  <Form> (558)
Free Base

>  <URL> (558)
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2438-72-4

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2.191

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2

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1

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Bufexamac.cdx

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Lamotrigine.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (559)
1007

>  <Formula> (559)
C9H7Cl2N5

>  <MolWeight> (559)
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>  <Item Name> (559)
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N/A

>  <Target> (559)
Sodium Channel

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Free Base

>  <URL> (559)
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Piceatannol.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (560)
1009

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>  <MolWeight> (560)
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S3026

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>  <Target> (560)
Others

>  <Form> (560)
Free Base

>  <URL> (560)
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>  <Name> (560)
Piceatannol.cdx

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csChFnd80/10201610082D

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M  END
>  <Mol_ID> (561)
1010

>  <Formula> (561)
C25H22N6O2

>  <MolWeight> (561)
438.48118

>  <Item Name> (561)
Sotrastaurin (AEB071)

>  <Catalog Number> (561)
S2791

>  <Synonyms> (561)
N/A

>  <Target> (561)
PKC

>  <Form> (561)
Free Base

>  <URL> (561)
http://www.selleckchem.com/products/sotrastaurin-aeb071.html

>  <CAS Number> (561)
425637-18-9

>  <ALogP> (561)
3.483

>  <HBA_Count> (561)
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2

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>  <Name> (561)
Sotrastaurin£¨AEB071£©.cdx

$$$$
VU 0357121.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (562)
1011

>  <Formula> (562)
C17H17F2NO2

>  <MolWeight> (562)
305.3191864

>  <Item Name> (562)
VU 0357121
VU 0357121
VU 0357121

>  <Catalog Number> (562)
S2795

>  <Synonyms> (562)
N/A

>  <Target> (562)
GluR

>  <Form> (562)
Free Base

>  <URL> (562)
http://www.selleckchem.com/products/vu-0357121.html

>  <CAS Number> (562)
433967-28-3

>  <ALogP> (562)
4.338

>  <HBA_Count> (562)
2

>  <HBD_Count> (562)
1

>  <Num_RotatableBonds> (562)
6

>  <Name> (562)
VU 0357121.cdx

$$$$
Lonafarnib.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (563)
1012

>  <Formula> (563)
C27H31Br2ClN4O2

>  <MolWeight> (563)
638.82164

>  <Item Name> (563)
Lonafarnib (SCH66336)

>  <Catalog Number> (563)
S2797

>  <Synonyms> (563)
N/A

>  <Target> (563)
Others

>  <Form> (563)
Free Base

>  <URL> (563)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

>  <CAS Number> (563)
193275-84-2

>  <ALogP> (563)
5.271

>  <HBA_Count> (563)
3

>  <HBD_Count> (563)
1

>  <Num_RotatableBonds> (563)
3

>  <Name> (563)
Lonafarnib.cdx

$$$$
Synephrine hydrochloride.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (564)
1014

>  <Formula> (564)
C9H14ClNO2

>  <MolWeight> (564)
203.66596

>  <Item Name> (564)
Synephrine HCl

>  <Catalog Number> (564)
S2438

>  <Synonyms> (564)
N/A

>  <Target> (564)
Others

>  <Form> (564)
Hydrochloride

>  <URL> (564)
http://www.selleckchem.com/products/synephrine-hcl.html

>  <CAS Number> (564)
5985-28-4

>  <ALogP> (564)
0.997

>  <HBA_Count> (564)
0

>  <HBD_Count> (564)
3

>  <Num_RotatableBonds> (564)
3

>  <Name> (564)
Synephrine hydrochloride.cdx

$$$$
Sirtinol.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (565)
1015

>  <Formula> (565)
C26H22N2O2

>  <MolWeight> (565)
394.46508

>  <Item Name> (565)
Sirtinol

>  <Catalog Number> (565)
S2804

>  <Synonyms> (565)
N/A

>  <Target> (565)
Sirtuin

>  <Form> (565)
Free Base

>  <URL> (565)
http://www.selleckchem.com/products/sirtinol.html

>  <CAS Number> (565)
410536-97-9

>  <ALogP> (565)
5.262

>  <HBA_Count> (565)
2

>  <HBD_Count> (565)
2

>  <Num_RotatableBonds> (565)
5

>  <Name> (565)
Sirtinol.cdx

$$$$
NVP-AEW541.cdx
csChFnd80/10201610082D

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    0.9899    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
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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
 19 15  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 23 19  1  0  0  0  0
 23 24  1  0  0  0  0
 25 17  1  1  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 25  1  0  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 30  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
>  <Mol_ID> (566)
1018

>  <Formula> (566)
C27H29N5O

>  <MolWeight> (566)
439.55206

>  <Item Name> (566)
NVP-AEW541

>  <Catalog Number> (566)
S1034

>  <Synonyms> (566)
AEW541

>  <Target> (566)
IGF-1R

>  <Form> (566)
Free Base

>  <URL> (566)
http://www.selleckchem.com/products/NVP-AEW541.html

>  <CAS Number> (566)
475489-16-8

>  <ALogP> (566)
4.226

>  <HBA_Count> (566)
3

>  <HBD_Count> (566)
1

>  <Num_RotatableBonds> (566)
7

>  <Name> (566)
NVP-AEW541.cdx

$$$$
Aminoglutethimide .cdx
csChFnd80/10201610082D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.0282    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1282    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1282    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2234    2.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    3.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    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
  1  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
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 13  8  1  0  0  0  0
 13 14  2  0  0  0  0
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  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (567)
1019

>  <Formula> (567)
C13H16N2O2

>  <MolWeight> (567)
232.27834

>  <Item Name> (567)
Aminoglutethimide (Cytadren)

>  <Catalog Number> (567)
S1672

>  <Synonyms> (567)
N/A

>  <Target> (567)
Aromatase

>  <Form> (567)
Free Base

>  <URL> (567)
http://www.selleckchem.com/products/Aminoglutethimide(Cytadren).html

>  <CAS Number> (567)
125-84-8

>  <ALogP> (567)
1.285

>  <HBA_Count> (567)
2

>  <HBD_Count> (567)
2

>  <Num_RotatableBonds> (567)
2

>  <Name> (567)
Aminoglutethimide .cdx

$$$$
Atazanavir Sulfate.cdx
csChFnd80/10201610082D

 56 57  0  0  0  0  0  0  0  0999 V2000
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    0.0000    7.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5577    8.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1950    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1950    5.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392   10.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 36  2  0  0  0  0
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M  END
>  <Mol_ID> (568)
1021

>  <Formula> (568)
C38H54N6O11S

>  <MolWeight> (568)
802.93396

>  <Item Name> (568)
Atazanavir sulfate

>  <Catalog Number> (568)
S1457

>  <Synonyms> (568)
BMS-232632-05, Reyataz

>  <Target> (568)
HIV Protease

>  <Form> (568)
Sulfate

>  <URL> (568)
http://www.selleckchem.com/products/Atazanavir.html

>  <CAS Number> (568)
229975-97-7

>  <ALogP> (568)
4.083

>  <HBA_Count> (568)
7

>  <HBD_Count> (568)
5

>  <Num_RotatableBonds> (568)
18

>  <Name> (568)
Atazanavir Sulfate.cdx

$$$$
AZD4547.cdx
csChFnd80/10201610082D

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    4.8371    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.2024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3158    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.9024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.7364    6.3024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.6969    3.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  1  0  0  0
  5 12  1  1  0  0  0
  9 13  1  1  0  0  0
 10 14  1  1  0  0  0
  6 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 31  1  6  0  0  0
 25 32  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (578)
1032

>  <Formula> (578)
C23H35NaO7

>  <MolWeight> (578)
446.50957

>  <Item Name> (578)
Pravastatin sodium

>  <Catalog Number> (578)
S3036

>  <Synonyms> (578)
Selektine

>  <Target> (578)
HMG-CoA Reductase

>  <Form> (578)
Free Base

>  <URL> (578)
http://www.selleckchem.com/products/pravastatin-pravachol.html

>  <CAS Number> (578)
81131-70-6

>  <ALogP> (578)
0.682

>  <HBA_Count> (578)
2

>  <HBD_Count> (578)
3

>  <Num_RotatableBonds> (578)
11

>  <Name> (578)
Pravastatin sodium.cdx

$$$$
Daunomycin HCL.cdx
csChFnd80/10201610082D

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    0.0000    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9895    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237    2.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1201    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   11.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077   12.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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 19 20  1  0  0  0  0
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 14 23  1  0  0  0  0
 11 24  1  0  0  0  0
 18 25  1  1  0  0  0
 16 26  1  1  0  0  0
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 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 36  1  1  0  0  0
 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (579)
1033

>  <Formula> (579)
C27H30ClNO10

>  <MolWeight> (579)
563.9808

>  <Item Name> (579)
Daunorubicin HCl (Daunomycin HCl)

>  <Catalog Number> (579)
S3035

>  <Synonyms> (579)
N/A

>  <Target> (579)
Telomerase

>  <Form> (579)
Hydrochloride

>  <URL> (579)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

>  <CAS Number> (579)
23541-50-6

>  <ALogP> (579)
1.01

>  <HBA_Count> (579)
6

>  <HBD_Count> (579)
4

>  <Num_RotatableBonds> (579)
4

>  <Name> (579)
Daunomycin HCL.cdx

$$$$
NVP-TAE226.cdx
csChFnd80/10201610082D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (580)
1034

>  <Formula> (580)
C23H25ClN6O3

>  <MolWeight> (580)
468.936

>  <Item Name> (580)
NVP-TAE226

>  <Catalog Number> (580)
S2820

>  <Synonyms> (580)
N/A

>  <Target> (580)
FAK

>  <Form> (580)
Free Base

>  <URL> (580)
http://www.selleckchem.com/products/nvp-tae226.html

>  <CAS Number> (580)
761437-28-9

>  <ALogP> (580)
3.917

>  <HBA_Count> (580)
5

>  <HBD_Count> (580)
3

>  <Num_RotatableBonds> (580)
7

>  <Name> (580)
NVP-TAE226.cdx

$$$$
JNJ1661010.cdx
csChFnd80/10201610082D

 26 29  0  0  0  0  0  0  0  0999 V2000
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LY 2811376

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5-alpha Reductase

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C13H10N2O4

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>  <Mol_ID> (587)
1041

>  <Formula> (587)
C23H36N2O2

>  <MolWeight> (587)
372.54414

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Finasteride

>  <Catalog Number> (587)
S1197

>  <Synonyms> (587)
N/A

>  <Target> (587)
5-alpha Reductase

>  <Form> (587)
Free Base

>  <URL> (587)
http://www.selleckchem.com/products/Finasteride.html

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98319-26-7

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2

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2

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Finasteride.cdx

$$$$
Rufinamide.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (588)
1045

>  <Formula> (588)
C10H8F2N4O

>  <MolWeight> (588)
238.1935264

>  <Item Name> (588)
Rufinamide (Banzel)

>  <Catalog Number> (588)
S1256

>  <Synonyms> (588)
Banzel

>  <Target> (588)
Sodium Channel

>  <Form> (588)
Free Base

>  <URL> (588)
http://www.selleckchem.com/products/Rufinamide.html

>  <CAS Number> (588)
106308-44-5

>  <ALogP> (588)
1.437

>  <HBA_Count> (588)
3

>  <HBD_Count> (588)
1

>  <Num_RotatableBonds> (588)
3

>  <Name> (588)
Rufinamide.cdx

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (589)
1047

>  <Formula> (589)
C14H22N2O

>  <MolWeight> (589)
234.33728

>  <Item Name> (589)
Lidocaine (Alphacaine)

>  <Catalog Number> (589)
S1357

>  <Synonyms> (589)
Alphacaine, Xylocaine, lignocaine

>  <Target> (589)
Histamine Receptor

>  <Form> (589)
Free Base

>  <URL> (589)
http://www.selleckchem.com/products/Lidocaine.html

>  <CAS Number> (589)
137-58-6

>  <ALogP> (589)
2.626

>  <HBA_Count> (589)
1

>  <HBD_Count> (589)
1

>  <Num_RotatableBonds> (589)
5

>  <Name> (589)
ALPHACAINE (lidocaine).cdx

$$$$
Tioxolone.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (590)
1049

>  <Formula> (590)
C7H4O3S

>  <MolWeight> (590)
168.16986

>  <Item Name> (590)
Tioxolone

>  <Catalog Number> (590)
S2603

>  <Synonyms> (590)
N/A

>  <Target> (590)
Carbonic Anhydrase

>  <Form> (590)
Free Base

>  <URL> (590)
http://www.selleckchem.com/products/tioxolone.html

>  <CAS Number> (590)
4991-65-5

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2.303

>  <HBA_Count> (590)
2

>  <HBD_Count> (590)
1

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0

>  <Name> (590)
Tioxolone.cdx

$$$$
ADX47273.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (591)
1050

>  <Formula> (591)
C20H17F2N3O2

>  <MolWeight> (591)
369.3646864

>  <Item Name> (591)
ADX-47273

>  <Catalog Number> (591)
S2690

>  <Synonyms> (591)
N/A

>  <Target> (591)
GluR

>  <Form> (591)
Free Base

>  <URL> (591)
http://www.selleckchem.com/products/adx-47273.html

>  <CAS Number> (591)
851881-60-2

>  <ALogP> (591)
3.577

>  <HBA_Count> (591)
4

>  <HBD_Count> (591)
0

>  <Num_RotatableBonds> (591)
3

>  <Name> (591)
ADX47273.cdx

$$$$
PHA.cdx
csChFnd80/10201610082D

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M  END
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1051

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S2742

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CDK

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Free Base

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http://www.selleckchem.com/products/pha-767491.html

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csChFnd80/10201610082D

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TPCA-1

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S2824

>  <Synonyms> (593)
N/A

>  <Target> (593)
IKK

>  <Form> (593)
Free Base

>  <URL> (593)
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>  <CAS Number> (593)
507475-17-4

>  <ALogP> (593)
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>  <Name> (593)
TPCA-1.cdx

$$$$
Entacapone.cdx
csChFnd80/10201610082D

 22 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (594)
1058

>  <Formula> (594)
C14H15N3O5

>  <MolWeight> (594)
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>  <Item Name> (594)
Entacapone

>  <Catalog Number> (594)
S3147

>  <Synonyms> (594)
N/A

>  <Target> (594)
Others

>  <Form> (594)
Free Base

>  <URL> (594)
http://www.selleckchem.com/products/entacapone.html

>  <CAS Number> (594)
130929-57-6

>  <ALogP> (594)
1.658

>  <HBA_Count> (594)
1

>  <HBD_Count> (594)
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>  <Num_RotatableBonds> (594)
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Entacapone.cdx

$$$$
Estradiol Valerate.cdx
csChFnd80/10201610082D

 29 32  0  0  0  0  0  0  0  0999 V2000
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1059

>  <Formula> (595)
C23H32O3

>  <MolWeight> (595)
356.49838

>  <Item Name> (595)
Estradiol valerate

>  <Catalog Number> (595)
S3149

>  <Synonyms> (595)
N/A

>  <Target> (595)
Estrogen/progestogen Receptor

>  <Form> (595)
Free Base

>  <URL> (595)
http://www.selleckchem.com/products/estradiol-valerate.html

>  <CAS Number> (595)
979-32-8

>  <ALogP> (595)
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>  <Name> (595)
Estradiol Valerate.cdx

$$$$
Benztropine mesylate.cdx
csChFnd80/10201610082D

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1065

>  <Formula> (596)
C22H29NO4S

>  <MolWeight> (596)
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>  <Item Name> (596)
Benztropine mesylate

>  <Catalog Number> (596)
S3163

>  <Synonyms> (596)
N/A

>  <Target> (596)
Histamine Receptor

>  <Form> (596)
Mesylate

>  <URL> (596)
http://www.selleckchem.com/products/benztropine-mesylate.html

>  <CAS Number> (596)
132-17-2

>  <ALogP> (596)
3.461

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>  <Name> (596)
Benztropine mesylate.cdx

$$$$
Brinzolamide.cdx
csChFnd80/10201610082D

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 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (597)
1067

>  <Formula> (597)
C12H21N3O5S3

>  <MolWeight> (597)
383.50724

>  <Item Name> (597)
Brinzolamide

>  <Catalog Number> (597)
S3178

>  <Synonyms> (597)
Azopt

>  <Target> (597)
Carbonic Anhydrase

>  <Form> (597)
Free Base

>  <URL> (597)
http://www.selleckchem.com/products/brinzolamide.html

>  <CAS Number> (597)
138890-62-7

>  <ALogP> (597)
-0.772

>  <HBA_Count> (597)
5

>  <HBD_Count> (597)
2

>  <Num_RotatableBonds> (597)
7

>  <Name> (597)
Brinzolamide.cdx

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/10201610082D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.0549    1.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3863    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2361    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485    4.4129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    6.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
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 23 21  1  1  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (598)
1069

>  <Formula> (598)
C22H27BrN2O2S

>  <MolWeight> (598)
463.43098

>  <Item Name> (598)
Eletriptan HBr

>  <Catalog Number> (598)
S3180

>  <Synonyms> (598)
N/A

>  <Target> (598)
5-HT Receptor

>  <Form> (598)
HBr

>  <URL> (598)
http://www.selleckchem.com/products/eletriptan-hydrobromide.html

>  <CAS Number> (598)
177834-92-3

>  <ALogP> (598)
4.929

>  <HBA_Count> (598)
2

>  <HBD_Count> (598)
1

>  <Num_RotatableBonds> (598)
6

>  <Name> (598)
Eletriptan hydrobromide.cdx

$$$$
Flumequine.cdx
csChFnd80/10201610082D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    2.1017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2114    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  1  0  0  0  0
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  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
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  6 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (599)
1070

>  <Formula> (599)
C14H12FNO3

>  <MolWeight> (599)
261.2483832

>  <Item Name> (599)
Flumequine

>  <Catalog Number> (599)
S3181

>  <Synonyms> (599)
N/A

>  <Target> (599)
Others

>  <Form> (599)
Free Base

>  <URL> (599)
http://www.selleckchem.com/products/flumequine.html

>  <CAS Number> (599)
42835-25-6

>  <ALogP> (599)
2.27

>  <HBA_Count> (599)
2

>  <HBD_Count> (599)
0

>  <Num_RotatableBonds> (599)
1

>  <Name> (599)
Flumequine.cdx

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/10201610082D

 30 31  0  0  0  0  0  0  0  0999 V2000
   16.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (600)
1072

>  <Formula> (600)
C21H26Cl2F3N3S

>  <MolWeight> (600)
480.4174496

>  <Item Name> (600)
Trifluoperazine 2HCl

>  <Catalog Number> (600)
S3201

>  <Synonyms> (600)
N/A

>  <Target> (600)
Others

>  <Form> (600)
2HCl

>  <URL> (600)
http://www.selleckchem.com/products/trifluoperazine-dihydrochloride.html

>  <CAS Number> (600)
440-17-5

>  <ALogP> (600)
5.739

>  <HBA_Count> (600)
0

>  <HBD_Count> (600)
0

>  <Num_RotatableBonds> (600)
5

>  <Name> (600)
Trifluoperazine dihydrochloride.cdx

$$$$
Adrenalone hydrochloride.cdx
csChFnd80/10201610082D

 14 13  0  0  0  0  0  0  0  0999 V2000
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  6 13  2  0  0  0  0
M  END
>  <Mol_ID> (601)
1074

>  <Formula> (601)
C9H12ClNO3

>  <MolWeight> (601)
217.64948

>  <Item Name> (601)
Adrenalone HCl

>  <Catalog Number> (601)
S3185

>  <Synonyms> (601)
N/A

>  <Target> (601)
Adrenergic Receptor

>  <Form> (601)
HCl

>  <URL> (601)
http://www.selleckchem.com/products/adrenalone-hcl.html

>  <CAS Number> (601)
62-13-5

>  <ALogP> (601)
0.938

>  <HBA_Count> (601)
1

>  <HBD_Count> (601)
3

>  <Num_RotatableBonds> (601)
3

>  <Name> (601)
Adrenalone hydrochloride.cdx

$$$$
Triflusal.cdx
csChFnd80/10201610082D

 17 17  0  0  0  0  0  0  0  0999 V2000
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1077

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C10H7F3O4

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Triflusal

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S3200

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COX

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Free Base

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322-79-2

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Triflusal.cdx

$$$$
Wortmannin.cdx
csChFnd80/10201610082D

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C23H24O8

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KY 12420

>  <Target> (603)
PI3K

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Free Base

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19545-26-7

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Wortmannin.cdx

$$$$
AZD 6482.cdx
csChFnd80/10201610082D

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C22H24N4O4

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PI3K

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1173900-33-8

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4

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AZD 6482.cdx

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/10201610082D

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1080

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C22H19ClN6O2S

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ARRY334543

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EGFR

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Varlitinib(ARRY-334543).cdx

$$$$
Xylazine HCl.cdx
csChFnd80/10201610082D

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Adrenergic Receptor

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Hydrochloride

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23076-35-9

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>  <Name> (606)
Xylazine HCl.cdx

$$$$
Fexofenadine HCl.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (607)
1083

>  <Formula> (607)
C32H40ClNO4

>  <MolWeight> (607)
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>  <Item Name> (607)
Fexofenadine HCl

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S3208

>  <Synonyms> (607)
N/A

>  <Target> (607)
Histamine Receptor

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HCl

>  <URL> (607)
http://www.selleckchem.com/products/fexofenadine-hcl.html

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153439-40-8

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2.989

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1

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1

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10

>  <Name> (607)
Fexofenadine HCl.cdx

$$$$
Moclobemide.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (608)
1085

>  <Formula> (608)
C13H17ClN2O2

>  <MolWeight> (608)
268.73928

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Moclobemide

>  <Catalog Number> (608)
S3212

>  <Synonyms> (608)
N/A

>  <Target> (608)
MAO

>  <Form> (608)
Free Base

>  <URL> (608)
http://www.selleckchem.com/products/moclobemide.html

>  <CAS Number> (608)
71320-77-9

>  <ALogP> (608)
1.528

>  <HBA_Count> (608)
2

>  <HBD_Count> (608)
1

>  <Num_RotatableBonds> (608)
4

>  <Name> (608)
Moclobemide.cdx

$$$$
ARN-509.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (609)
1086

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C21H15F4N5O2S

>  <MolWeight> (609)
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>  <Item Name> (609)
ARN-509

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S2840

>  <Synonyms> (609)
N/A

>  <Target> (609)
Adrenergic Receptor

>  <Form> (609)
Free Base

>  <URL> (609)
http://www.selleckchem.com/products/arn-509.html

>  <CAS Number> (609)
956104-40-8

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4.452

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3

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1

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4

>  <Name> (609)
ARN-509.cdx

$$$$
carfilzomib(PR-171).cdx
csChFnd80/10201610082D

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Proteasome

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carfilzomib(PR-171).cdx

$$$$
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N/A

>  <Target> (611)
COX

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Free Base

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N/A

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VIOXX (rofecoxib).cdx

$$$$
BML-190.cdx
csChFnd80/10201610082D

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1093

>  <Formula> (612)
C23H23ClN2O4

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BML-190

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Indomethacin Morpholinylamide

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Cannabinoid Receptor

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2854-32-2

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BML-190.cdx

$$$$
Semaxanib.cdx
csChFnd80/10201610082D

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VEGFR

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Semaxanib.cdx

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Equol.cdx
csChFnd80/10201610082D

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Estrogen/progestogen Receptor

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Equol.cdx

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Cannabinoid Receptor

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183232-66-8

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AM251.cdx

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Otilonium Bromide.cdx
csChFnd80/10201610082D

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Otilonium Bromide

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>  <Target> (616)
AChR

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Free Base

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http://www.selleckchem.com/products/otilonium-bromide.html

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Otilonium Bromide.cdx

$$$$
IMD0354.cdx
csChFnd80/10201610082D

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IKK

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1102

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C14H13N3O2S

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ML130.cdx

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PPAR

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E7050

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c-Met, VEGFR

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Free Base

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E7050.cdx

$$$$
WHI-P154.cdx
csChFnd80/10201610082D

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C16H14BrN3O3

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JAK, EGFR

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WHI-P154.cdx

$$$$
Azelnidipine.cdx
csChFnd80/10201610082D

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1109

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C33H34N4O6

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Azelnidipine

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Calcium Channel

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Free Base

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123524-52-7

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Azelnidipine.cdx

$$$$
Solifenacin succinate.cdx
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    4.9000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    8.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    6.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156    5.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.0770    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    7.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2294    8.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569    4.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7164    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5039    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7164    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9288    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8666    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  6  7  2  0  0  0  0
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  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  1 14  1  6  0  0  0
 20 21  1  0  0  0  0
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 24 25  1  0  0  0  0
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 20 25  1  0  0  0  0
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 23 27  1  0  0  0  0
 22 13  1  6  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (623)
1110

>  <Formula> (623)
C27H32N2O6

>  <MolWeight> (623)
480.55278

>  <Item Name> (623)
Solifenacin succinate

>  <Catalog Number> (623)
S3048

>  <Synonyms> (623)
N/A

>  <Target> (623)
AChR

>  <Form> (623)
Succinate

>  <URL> (623)
http://www.selleckchem.com/products/solifenacin-succinate.html

>  <CAS Number> (623)
242478-38-2

>  <ALogP> (623)
0.635

>  <HBA_Count> (623)
4

>  <HBD_Count> (623)
0

>  <Num_RotatableBonds> (623)
6

>  <Name> (623)
Solifenacin succinate.cdx

$$$$
Forskolin.cdx
csChFnd80/10201610082D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2124    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  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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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  6 15  1  6  0  0  0
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 10 17  1  6  0  0  0
 14 18  2  0  0  0  0
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 19 20  2  0  0  0  0
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 12 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (624)
1111

>  <Formula> (624)
C22H34O7

>  <MolWeight> (624)
410.50116

>  <Item Name> (624)
Forskolin

>  <Catalog Number> (624)
S2449

>  <Synonyms> (624)
Coleonol

>  <Target> (624)
cAMP

>  <Form> (624)
Free Base

>  <URL> (624)
http://www.selleckchem.com/products/forskolin.html

>  <CAS Number> (624)
66575-29-9

>  <ALogP> (624)
0.837

>  <HBA_Count> (624)
4

>  <HBD_Count> (624)
2

>  <Num_RotatableBonds> (624)
3

>  <Name> (624)
Forskolin.cdx

$$$$
Epinephrine HCl.cdx
csChFnd80/10201610082D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
  9 13  1  6  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (625)
1115

>  <Formula> (625)
C9H14ClNO3

>  <MolWeight> (625)
219.66536

>  <Item Name> (625)
Epinephrine HCl (Adrenaline)

>  <Catalog Number> (625)
S3061

>  <Synonyms> (625)
N/A

>  <Target> (625)
Adrenergic Receptor

>  <Form> (625)
HCl

>  <URL> (625)
http://www.selleckchem.com/products/epinephrine-hcl-adrenaline.html

>  <CAS Number> (625)
55-31-2

>  <ALogP> (625)
0.754

>  <HBA_Count> (625)
0

>  <HBD_Count> (625)
4

>  <Num_RotatableBonds> (625)
3

>  <Name> (625)
Epinephrine HCl.cdx

$$$$
Naloxone HCL.cdx
csChFnd80/10201610082D

 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
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    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
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    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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
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 10  3  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  1  1  0  0  0  0
 14 15  1  0  0  0  0
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 13 16  1  0  0  0  0
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  3 20  1  1  0  0  0
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 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> (626)
1118

>  <Formula> (626)
C19H22ClNO4

>  <MolWeight> (626)
363.83528

>  <Item Name> (626)
Naloxone HCl

>  <Catalog Number> (626)
S3066

>  <Synonyms> (626)
N/A

>  <Target> (626)
Opioid Receptor

>  <Form> (626)
HCl

>  <URL> (626)
http://www.selleckchem.com/products/naloxone-hcl.html

>  <CAS Number> (626)
357-08-4

>  <ALogP> (626)
1.835

>  <HBA_Count> (626)
2

>  <HBD_Count> (626)
1

>  <Num_RotatableBonds> (626)
2

>  <Name> (626)
Naloxone HCL.cdx

$$$$
Dexmedetomidine.cdx
csChFnd80/10201610082D

 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> (627)
1121

>  <Formula> (627)
C13H16N2

>  <MolWeight> (627)
200.27954

>  <Item Name> (627)
Dexmedetomidine

>  <Catalog Number> (627)
S3075

>  <Synonyms> (627)
N/A

>  <Target> (627)
Adrenergic Receptor

>  <Form> (627)
Free Base

>  <URL> (627)
http://www.selleckchem.com/products/dexmedetomidine.html

>  <CAS Number> (627)
113775-47-6

>  <ALogP> (627)
2.996

>  <HBA_Count> (627)
1

>  <HBD_Count> (627)
1

>  <Num_RotatableBonds> (627)
2

>  <Name> (627)
Dexmedetomidine.cdx

$$$$
Gambogic acid.cdx
csChFnd80/10201610082D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (628)
1125

>  <Formula> (628)
C38H44O8

>  <MolWeight> (628)
628.75116

>  <Item Name> (628)
Gambogic Acid

>  <Catalog Number> (628)
S2448

>  <Synonyms> (628)
N/A

>  <Target> (628)
Others

>  <Form> (628)
Free Base

>  <URL> (628)
http://www.selleckchem.com/products/gambogic-acid.html

>  <CAS Number> (628)
2752-65-0

>  <ALogP> (628)
6.957

>  <HBA_Count> (628)
6

>  <HBD_Count> (628)
1

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8

>  <Name> (628)
Gambogic acid.cdx

$$$$
etravirine (TMC125).cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (629)
1127

>  <Formula> (629)
C20H15BrN6O

>  <MolWeight> (629)
435.2767

>  <Item Name> (629)
Etravirine (TMC125)

>  <Catalog Number> (629)
S3080

>  <Synonyms> (629)
N/A

>  <Target> (629)
Reverse Transcriptase

>  <Form> (629)
Free Base

>  <URL> (629)
http://www.selleckchem.com/products/etravirine-tmc125.html

>  <CAS Number> (629)
269055-15-4

>  <ALogP> (629)
5.492

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3

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2

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4

>  <Name> (629)
etravirine (TMC125).cdx

$$$$
U-104.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (630)
1128

>  <Formula> (630)
C13H12FN3O3S

>  <MolWeight> (630)
309.3160832

>  <Item Name> (630)
U-104

>  <Catalog Number> (630)
S2866

>  <Synonyms> (630)
N/A

>  <Target> (630)
Carbonic Anhydrase

>  <Form> (630)
Free Base

>  <URL> (630)
http://www.selleckchem.com/products/u-104.html

>  <CAS Number> (630)
178606-66-1

>  <ALogP> (630)
1.433

>  <HBA_Count> (630)
3

>  <HBD_Count> (630)
3

>  <Num_RotatableBonds> (630)
3

>  <Name> (630)
U-104.cdx

$$$$
Rupatadine fumarate.cdx
csChFnd80/10201610082D

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Histamine Receptor

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GluR

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VU 0364770.cdx

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R428.cdx
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R428.cdx

$$$$
Ambroxol HCl.cdx
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Ambroxol HCl

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Sodium Channel

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HCl

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Ambroxol HCl.cdx

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/10201610082D

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    8.8488    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0613    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364    1.5748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0152    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8395    1.8350    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.4395    1.8350    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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 18 12  1  0  0  0  0
M  END
>  <Mol_ID> (636)
1139

>  <Formula> (636)
C16H32Br2N2

>  <MolWeight> (636)
412.24668

>  <Item Name> (636)
IEM 1754 dihydrobroMide

>  <Catalog Number> (636)
S2860

>  <Synonyms> (636)
N/A

>  <Target> (636)
5-HT Receptor

>  <Form> (636)
DihydrobroMide

>  <URL> (636)
http://www.selleckchem.com/products/iem-1754-dihydrobromide.html

>  <CAS Number> (636)
162831-31-4

>  <ALogP> (636)
3.51

>  <HBA_Count> (636)
0

>  <HBD_Count> (636)
2

>  <Num_RotatableBonds> (636)
7

>  <Name> (636)
IEM 1754 dihydrobroMide.cdx

$$$$
IKK-16.cdx
csChFnd80/10201610082D

 35 40  0  0  0  0  0  0  0  0999 V2000
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 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
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  4  7  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 31 32  1  0  0  0  0
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 17 16  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (637)
1141

>  <Formula> (637)
C28H29N5OS

>  <MolWeight> (637)
483.62776

>  <Item Name> (637)
IKK-16

>  <Catalog Number> (637)
S2882

>  <Synonyms> (637)
N/A

>  <Target> (637)
IKK

>  <Form> (637)
Free Base

>  <URL> (637)
http://www.selleckchem.com/products/ikk-16.html

>  <CAS Number> (637)
873225-46-8

>  <ALogP> (637)
5.208

>  <HBA_Count> (637)
3

>  <HBD_Count> (637)
1

>  <Num_RotatableBonds> (637)
5

>  <Name> (637)
IKK-16.cdx

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/10201610082D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (638)
1142

>  <Formula> (638)
C18H21N5O2

>  <MolWeight> (638)
339.39164

>  <Item Name> (638)
Alogliptin£¨SYR-322£©

>  <Catalog Number> (638)
S2868

>  <Synonyms> (638)
N/A

>  <Target> (638)
DPP-4

>  <Form> (638)
Free Base

>  <URL> (638)
http://www.selleckchem.com/products/alogliptin-syr-322.html

>  <CAS Number> (638)
850649-61-5

>  <ALogP> (638)
1.271

>  <HBA_Count> (638)
2

>  <HBD_Count> (638)
1

>  <Num_RotatableBonds> (638)
3

>  <Name> (638)
Alogliptin(SYR-322).cdx

$$$$
Indacaterol Maleate.cdx
csChFnd80/10201610082D

 37 39  0  0  0  0  0  0  0  0999 V2000
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    0.7000    7.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1165    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3289    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3247    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3289    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3247    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 22 28  1  0  0  0  0
 16 18  1  0  0  0  0
 14 16  1  0  0  0  0
  6 13  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 31 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (639)
1143

>  <Formula> (639)
C28H32N2O7

>  <MolWeight> (639)
508.56288

>  <Item Name> (639)
Indacaterol Maleate

>  <Catalog Number> (639)
S3083

>  <Synonyms> (639)
N/A

>  <Target> (639)
Adrenergic Receptor

>  <Form> (639)
Maleate

>  <URL> (639)
http://www.selleckchem.com/products/indacaterol-maleate.html

>  <CAS Number> (639)
753498-25-8

>  <ALogP> (639)
1.264

>  <HBA_Count> (639)
3

>  <HBD_Count> (639)
4

>  <Num_RotatableBonds> (639)
8

>  <Name> (639)
Indacaterol Maleate.cdx

$$$$
Betulinic acid.cdx
csChFnd80/10201610082D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.5250    6.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    5.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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Free Base

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472-15-1

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PF-562271.cdx

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Pirfenidone.cdx
csChFnd80/10201610082D

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TGF-beta/Smad

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GluR

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    1.9311   11.0150    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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M  END
>  <Mol_ID> (649)
1158

>  <Formula> (649)
C17H18N6

>  <MolWeight> (649)
306.36502

>  <Item Name> (649)
S-Ruxolitinib

>  <Catalog Number> (649)
S2902

>  <Synonyms> (649)
N/A

>  <Target> (649)
JAK

>  <Form> (649)
Free Base

>  <URL> (649)
http://www.selleckchem.com/products/s-ruxolitinib.html

>  <CAS Number> (649)
941685-37-6

>  <ALogP> (649)
2.88

>  <HBA_Count> (649)
3

>  <HBD_Count> (649)
1

>  <Num_RotatableBonds> (649)
4

>  <Name> (649)
S-Ruxolitinib.cdx

$$$$
Lumiracoxib.cdx
csChFnd80/10201610082D

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  4 20  1  0  0  0  0
M  END
>  <Mol_ID> (650)
1159

>  <Formula> (650)
C15H13ClFNO2

>  <MolWeight> (650)
293.7206232

>  <Item Name> (650)
Lumiracoxib (COX-189)

>  <Catalog Number> (650)
S2903

>  <Synonyms> (650)
N/A

>  <Target> (650)
COX

>  <Form> (650)
Free Base

>  <URL> (650)
http://www.selleckchem.com/products/lumiracoxib-cox-189.html

>  <CAS Number> (650)
220991-20-8

>  <ALogP> (650)
4.4

>  <HBA_Count> (650)
1

>  <HBD_Count> (650)
1

>  <Num_RotatableBonds> (650)
4

>  <Name> (650)
Lumiracoxib.cdx

$$$$
ABILIFY (aripiprazole).cdx
csChFnd80/10201610082D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (651)
1162

>  <Formula> (651)
C23H27Cl2N3O2

>  <MolWeight> (651)
448.38538

>  <Item Name> (651)
Aripiprazole (Abilify)

>  <Catalog Number> (651)
S1975

>  <Synonyms> (651)
N/A

>  <Target> (651)
5-HT Receptor

>  <Form> (651)
Free Base

>  <URL> (651)
http://www.selleckchem.com/products/aripiprazole-abilify.html

>  <CAS Number> (651)
129722-12-9

>  <ALogP> (651)
4.998

>  <HBA_Count> (651)
2

>  <HBD_Count> (651)
1

>  <Num_RotatableBonds> (651)
7

>  <Name> (651)
ABILIFY (aripiprazole).cdx

$$$$
Duloxetine hydrochloride.cdx
csChFnd80/10201610082D

 22 23  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> (652)
1163

>  <Formula> (652)
C18H20ClNOS

>  <MolWeight> (652)
333.8755

>  <Item Name> (652)
Duloxetine HCl (Cymbalta)

>  <Catalog Number> (652)
S2084

>  <Synonyms> (652)
N/A

>  <Target> (652)
5-HT Receptor

>  <Form> (652)
HCl

>  <URL> (652)
http://www.selleckchem.com/products/duloxetine-hcl-cymbalta.html

>  <CAS Number> (652)
136434-34-9

>  <ALogP> (652)
4.228

>  <HBA_Count> (652)
1

>  <HBD_Count> (652)
1

>  <Num_RotatableBonds> (652)
6

>  <Name> (652)
Duloxetine hydrochloride.cdx

$$$$
Almotriptan malate.cdx
csChFnd80/10201610082D

 32 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (653)
1164

>  <Formula> (653)
C21H31N3O7S

>  <MolWeight> (653)
469.55174

>  <Item Name> (653)
Almotriptan malate (Axert)

>  <Catalog Number> (653)
S2096

>  <Synonyms> (653)
N/A

>  <Target> (653)
5-HT Receptor

>  <Form> (653)
Malate

>  <URL> (653)
http://www.selleckchem.com/products/almotriptan-malate-axert.html

>  <CAS Number> (653)
181183-52-8

>  <ALogP> (653)
-1.943

>  <HBA_Count> (653)
4

>  <HBD_Count> (653)
2

>  <Num_RotatableBonds> (653)
9

>  <Name> (653)
Almotriptan malate.cdx

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/10201610082D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.2123    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (654)
1165

>  <Formula> (654)
C19H21ClFNO3

>  <MolWeight> (654)
365.8263432

>  <Item Name> (654)
Paroxetine HCl

>  <Catalog Number> (654)
S3005

>  <Synonyms> (654)
N/A

>  <Target> (654)
5-HT Receptor

>  <Form> (654)
HCl

>  <URL> (654)
http://www.selleckchem.com/products/paroxetine-hcl.html

>  <CAS Number> (654)
78246-49-8

>  <ALogP> (654)
3.611

>  <HBA_Count> (654)
3

>  <HBD_Count> (654)
1

>  <Num_RotatableBonds> (654)
4

>  <Name> (654)
Paroxetine hydrochloride.cdx

$$$$
Terazosin hydrochloride.cdx
csChFnd80/10201610082D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.4421    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1955    6.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 10  2  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (655)
1166

>  <Formula> (655)
C19H30ClN5O6

>  <MolWeight> (655)
459.9244

>  <Item Name> (655)
Terazosin HCl (Hytrin)

>  <Catalog Number> (655)
S2059

>  <Synonyms> (655)
N/A

>  <Target> (655)
Adrenergic Receptor

>  <Form> (655)
HCl

>  <URL> (655)
http://www.selleckchem.com/products/terazosin-hydrochloride-hytrin.html

>  <CAS Number> (655)
70024-40-7

>  <ALogP> (655)
1.348

>  <HBA_Count> (655)
6

>  <HBD_Count> (655)
1

>  <Num_RotatableBonds> (655)
4

>  <Name> (655)
Terazosin hydrochloride.cdx

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/10201610082D

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.0762   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   14.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  3  1  0  0  0  0
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 29 23  1  0  0  0  0
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 31 33  1  0  0  0  0
 25 34  2  0  0  0  0
M  END
>  <Mol_ID> (656)
1167

>  <Formula> (656)
C27H37ClN2O5

>  <MolWeight> (656)
505.04608

>  <Item Name> (656)
Ivabradine HCl (Procoralan)

>  <Catalog Number> (656)
S2086

>  <Synonyms> (656)
N/A

>  <Target> (656)
Adrenergic Receptor

>  <Form> (656)
HCl

>  <URL> (656)
http://www.selleckchem.com/products/ivabradine-hcl-procoralan.html

>  <CAS Number> (656)
148849-67-6

>  <ALogP> (656)
3.753

>  <HBA_Count> (656)
5

>  <HBD_Count> (656)
0

>  <Num_RotatableBonds> (656)
10

>  <Name> (656)
Ivabradine hydrocloride.cdx

$$$$
Betaxolol.cdx
csChFnd80/10201610082D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (657)
1168

>  <Formula> (657)
C18H29NO3

>  <MolWeight> (657)
307.42776

>  <Item Name> (657)
Betaxolol (Betoptic)

>  <Catalog Number> (657)
S2091

>  <Synonyms> (657)
N/A

>  <Target> (657)
Adrenergic Receptor

>  <Form> (657)
Free Base

>  <URL> (657)
http://www.selleckchem.com/products/betaxolol-betoptic.html

>  <CAS Number> (657)
659-18-7

>  <ALogP> (657)
2.577

>  <HBA_Count> (657)
2

>  <HBD_Count> (657)
2

>  <Num_RotatableBonds> (657)
11

>  <Name> (657)
Betaxolol.cdx

$$$$
Detomidine hydrochloride.cdx
csChFnd80/10201610082D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (658)
1169

>  <Formula> (658)
C12H15ClN2

>  <MolWeight> (658)
222.7139

>  <Item Name> (658)
Detomidine HCl

>  <Catalog Number> (658)
S2092

>  <Synonyms> (658)
N/A

>  <Target> (658)
Adrenergic Receptor

>  <Form> (658)
HCl

>  <URL> (658)
http://www.selleckchem.com/products/detomidine-hcl.html

>  <CAS Number> (658)
90038-01-0

>  <ALogP> (658)
3.053

>  <HBA_Count> (658)
1

>  <HBD_Count> (658)
1

>  <Num_RotatableBonds> (658)
2

>  <Name> (658)
Detomidine hydrochloride.cdx

$$$$
Cisatracurium besylate.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (659)
1170

>  <Formula> (659)
C65H82N2O18S2

>  <MolWeight> (659)
1243.47918

>  <Item Name> (659)
Cisatracurium besylate (Nimbex)

>  <Catalog Number> (659)
S2113

>  <Synonyms> (659)
N/A

>  <Target> (659)
Adrenergic Receptor

>  <Form> (659)
Besylate

>  <URL> (659)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

>  <CAS Number> (659)
96946-42-8

>  <ALogP> (659)
3.646

>  <HBA_Count> (659)
12

>  <HBD_Count> (659)
0

>  <Num_RotatableBonds> (659)
28

>  <Name> (659)
Cisatracurium besylate.cdx

$$$$
Trimebutine.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (660)
1172

>  <Formula> (660)
C22H29NO5

>  <MolWeight> (660)
387.46936

>  <Item Name> (660)
Trimebutine

>  <Catalog Number> (660)
S2085

>  <Synonyms> (660)
N/A

>  <Target> (660)
Opioid Receptor

>  <Form> (660)
Free Base

>  <URL> (660)
http://www.selleckchem.com/products/trimebutine.html

>  <CAS Number> (660)
39133-31-8

>  <ALogP> (660)
4.115

>  <HBA_Count> (660)
5

>  <HBD_Count> (660)
0

>  <Num_RotatableBonds> (660)
10

>  <Name> (660)
Trimebutine.cdx

$$$$
PF477736.cdx
csChFnd80/10201610082D

 31 35  0  0  0  0  0  0  0  0999 V2000
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csChFnd80/10201610082D

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M  END
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TDZD-8

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GSK-3

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Free Base

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327036-89-5

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TDZD-8.cdx

$$$$
Fluvoxamine maleate.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (670)
1191

>  <Formula> (670)
C19H25F3N2O6

>  <MolWeight> (670)
434.4068096

>  <Item Name> (670)
Fluvoxamine maleate

>  <Catalog Number> (670)
S1336

>  <Synonyms> (670)
Luvox

>  <Target> (670)
5-HT Receptor

>  <Form> (670)
Maleate

>  <URL> (670)
http://www.selleckchem.com/products/Fluvoxamine-maleate.html

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61718-82-9

>  <ALogP> (670)
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Fluvoxamine maleate.cdx

$$$$
Oxcarbazepine.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (671)
1192

>  <Formula> (671)
C15H12N2O2

>  <MolWeight> (671)
252.26798

>  <Item Name> (671)
Oxcarbazepine

>  <Catalog Number> (671)
S1391

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Trileptal

>  <Target> (671)
Sodium Channel

>  <Form> (671)
Free Base

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28721-07-5

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0

>  <Name> (671)
Oxcarbazepine.cdx

$$$$
H-89.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (672)
1193

>  <Formula> (672)
C20H22BrCl2N3O2S

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>  <Item Name> (672)
H 89 2HCl

>  <Catalog Number> (672)
S1582

>  <Synonyms> (672)
N/A

>  <Target> (672)
S6 Kinase

>  <Form> (672)
2HCl

>  <URL> (672)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

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130964-39-5

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H-89.cdx

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/10201610082D

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1198

>  <Formula> (673)
C9H9Cl2N5S

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290.17226

>  <Item Name> (673)
Tizanidine HCl

>  <Catalog Number> (673)
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Zanaflex, Sirdalud

>  <Target> (673)
Adrenergic Receptor

>  <Form> (673)
HCl

>  <URL> (673)
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64461-82-1

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>  <Name> (673)
Tizanidine hydrochloride.cdx

$$$$
Linezolid.cdx
csChFnd80/10201610082D

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    4.8455    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    8.4744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3158    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.1487    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  3  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (674)
1200

>  <Formula> (674)
C23H23N7O5

>  <MolWeight> (674)
477.47262

>  <Item Name> (674)
Pralatrexate(Folotyn)

>  <Catalog Number> (674)
S1497

>  <Synonyms> (674)
Folotyn

>  <Target> (674)
DHFR

>  <Form> (674)
Free Base

>  <URL> (674)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

>  <CAS Number> (674)
146464-95-1

>  <ALogP> (674)
1.94

>  <HBA_Count> (674)
7

>  <HBD_Count> (674)
3

>  <Num_RotatableBonds> (674)
10

>  <Name> (674)
Linezolid.cdx

$$$$

csChFnd80/10201610082D

 25 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.0158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    3.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7538    3.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    5.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 22  1  6  0  0  0
 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (675)
1202

>  <Formula> (675)
C18H25N3O2

>  <MolWeight> (675)
315.41

>  <Item Name> (675)
Saxagliptin (BMS-477118,Onglyza)

>  <Catalog Number> (675)
S1540

>  <Synonyms> (675)
N/A

>  <Target> (675)
DPP-4

>  <Form> (675)
Free Base

>  <URL> (675)
http://www.selleckchem.com/products/Saxagliptin(Onglyza).html

>  <CAS Number> (675)
361442-04-8

>  <ALogP> (675)
0.275

>  <HBA_Count> (675)
1

>  <HBD_Count> (675)
1

>  <Num_RotatableBonds> (675)
2

$$$$
Flunarizine dihydrochloride.cdx
csChFnd80/10201610082D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.1504    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1504    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6248    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9422    8.3854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  8  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 12 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
M  END
>  <Mol_ID> (676)
1212

>  <Formula> (676)
C26H28Cl2F2N2

>  <MolWeight> (676)
477.4167264

>  <Item Name> (676)
Flunarizine 2HCl

>  <Catalog Number> (676)
S2030

>  <Synonyms> (676)
N/A

>  <Target> (676)
Calcium Channel

>  <Form> (676)
2HCl

>  <URL> (676)
http://www.selleckchem.com/products/flunarizine-dihydrochloride.html

>  <CAS Number> (676)
30484-77-6

>  <ALogP> (676)
6.699

>  <HBA_Count> (676)
0

>  <HBD_Count> (676)
0

>  <Num_RotatableBonds> (676)
6

>  <Name> (676)
Flunarizine dihydrochloride.cdx

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/10201610082D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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
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 10 14  1  1  0  0  0
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 14 16  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 17  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  1  0  0  0
 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (677)
1216

>  <Formula> (677)
C24H36O5

>  <MolWeight> (677)
404.53964

>  <Item Name> (677)
Lovastatin (Mevacor)

>  <Catalog Number> (677)
S2061

>  <Synonyms> (677)
N/A

>  <Target> (677)
HMG-CoA Reductase

>  <Form> (677)
Free Base

>  <URL> (677)
http://www.selleckchem.com/products/lovastatin-mevacor.html

>  <CAS Number> (677)
75330-75-5

>  <ALogP> (677)
4.218

>  <HBA_Count> (677)
4

>  <HBD_Count> (677)
1

>  <Num_RotatableBonds> (677)
7

>  <Name> (677)
ADENOSINE (adenosine).cdx

$$$$
Atorvastatin calcium.cdx
csChFnd80/10201610082D

 83 88  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (678)
1224

>  <Formula> (678)
C66H68CaF2N4O10

>  <MolWeight> (678)
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>  <Item Name> (678)
Atorvastatin calcium (Lipitor)

>  <Catalog Number> (678)
S2077

>  <Synonyms> (678)
N/A

>  <Target> (678)
HMG-CoA Reductase

>  <Form> (678)
Calcium

>  <URL> (678)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

>  <CAS Number> (678)
134523-03-8

>  <ALogP> (678)
8.163

>  <HBA_Count> (678)
2

>  <HBD_Count> (678)
6

>  <Num_RotatableBonds> (678)
24

>  <Name> (678)
Atorvastatin calcium.cdx

$$$$
Moexipril hydrochloride.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (679)
1226

>  <Formula> (679)
C27H35ClN2O7

>  <MolWeight> (679)
535.029

>  <Item Name> (679)
Moexipril HCl

>  <Catalog Number> (679)
S2079

>  <Synonyms> (679)
N/A

>  <Target> (679)
RAAS

>  <Form> (679)
HCl

>  <URL> (679)
http://www.selleckchem.com/products/moexipril-hydrochloride.html

>  <CAS Number> (679)
82586-52-5

>  <ALogP> (679)
1.005

>  <HBA_Count> (679)
6

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1

>  <Num_RotatableBonds> (679)
12

>  <Name> (679)
Moexipril hydrochloride.cdx

$$$$
Cleviprex.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (680)
1227

>  <Formula> (680)
C21H23Cl2NO6

>  <MolWeight> (680)
456.31642

>  <Item Name> (680)
Cleviprex (Clevidipine)

>  <Catalog Number> (680)
S2080

>  <Synonyms> (680)
N/A

>  <Target> (680)
Calcium Channel

>  <Form> (680)
Free Base

>  <URL> (680)
http://www.selleckchem.com/products/cleviprex-clevidipine.html

>  <CAS Number> (680)
167221-71-8

>  <ALogP> (680)
4.145

>  <HBA_Count> (680)
6

>  <HBD_Count> (680)
1

>  <Num_RotatableBonds> (680)
10

>  <Name> (680)
Cleviprex.cdx

$$$$
Rivastigmine tartrate.cdx
csChFnd80/10201610082D

 28 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (681)
1229

>  <Formula> (681)
C18H28N2O8

>  <MolWeight> (681)
400.42352

>  <Item Name> (681)
Rivastigmine tartrate (Exelon)

>  <Catalog Number> (681)
S2087

>  <Synonyms> (681)
N/A

>  <Target> (681)
AChR

>  <Form> (681)
Tartrate

>  <URL> (681)
http://www.selleckchem.com/products/rivastigmine-tartrate-exelon.html

>  <CAS Number> (681)
129101-54-8

>  <ALogP> (681)
-2.099

>  <HBA_Count> (681)
4

>  <HBD_Count> (681)
2

>  <Num_RotatableBonds> (681)
8

>  <Name> (681)
Rivastigmine tartrate.cdx

$$$$
Temocapril hydrochloride.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (682)
1233

>  <Formula> (682)
C23H29ClN2O5S2

>  <MolWeight> (682)
513.06976

>  <Item Name> (682)
Temocapril HCl

>  <Catalog Number> (682)
S2099

>  <Synonyms> (682)
N/A

>  <Target> (682)
RAAS

>  <Form> (682)
HCl

>  <URL> (682)
http://www.selleckchem.com/products/temocapril-hcl.html

>  <CAS Number> (682)
110221-44-8

>  <ALogP> (682)
0.787

>  <HBA_Count> (682)
4

>  <HBD_Count> (682)
1

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11

>  <Name> (682)
Temocapril hydrochloride.cdx

$$$$
Gabexate mesylate.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (683)
1234

>  <Formula> (683)
C17H27N3O7S

>  <MolWeight> (683)
417.47718

>  <Item Name> (683)
Gabexate mesylate

>  <Catalog Number> (683)
S2101

>  <Synonyms> (683)
N/A

>  <Target> (683)
Proteasome

>  <Form> (683)
Mesylate

>  <URL> (683)
http://www.selleckchem.com/products/gabexate-mesylate.html

>  <CAS Number> (683)
56974-61-9

>  <ALogP> (683)
1.774

>  <HBA_Count> (683)
4

>  <HBD_Count> (683)
2

>  <Num_RotatableBonds> (683)
12

>  <Name> (683)
Gabexate mesylate.cdx

$$$$
Rasagiline mesylate.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (684)
1235

>  <Formula> (684)
C13H17NO3S

>  <MolWeight> (684)
267.34398

>  <Item Name> (684)
Rasagiline mesylate

>  <Catalog Number> (684)
S2102

>  <Synonyms> (684)
N/A

>  <Target> (684)
MAO

>  <Form> (684)
Mesylate

>  <URL> (684)
http://www.selleckchem.com/products/rasagiline-mesylate.html

>  <CAS Number> (684)
161735-79-1

>  <ALogP> (684)
2.705

>  <HBA_Count> (684)
0

>  <HBD_Count> (684)
1

>  <Num_RotatableBonds> (684)
2

>  <Name> (684)
Rasagiline mesylate.cdx

$$$$
Flunixin meglumine.cdx
csChFnd80/10201610082D

 34 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (685)
1236

>  <Formula> (685)
C21H28F3N3O7

>  <MolWeight> (685)
491.4581296

>  <Item Name> (685)
Flunixin meglumin

>  <Catalog Number> (685)
S2108

>  <Synonyms> (685)
N/A

>  <Target> (685)
COX

>  <Form> (685)
Meglumin

>  <URL> (685)
http://www.selleckchem.com/products/flunixin-meglumin.html

>  <CAS Number> (685)
42461-84-7

>  <ALogP> (685)
-1.676

>  <HBA_Count> (685)
2

>  <HBD_Count> (685)
7

>  <Num_RotatableBonds> (685)
10

>  <Name> (685)
Flunixin meglumine.cdx

$$$$
Imidapril.cdx
csChFnd80/10201610082D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (686)
1237

>  <Formula> (686)
C20H27N3O6

>  <MolWeight> (686)
405.44488

>  <Item Name> (686)
Imidapril (Tanatril)

>  <Catalog Number> (686)
S2109

>  <Synonyms> (686)
N/A

>  <Target> (686)
RAAS

>  <Form> (686)
Free Base

>  <URL> (686)
http://www.selleckchem.com/products/imidapril-tanatril.html

>  <CAS Number> (686)
89371-37-9

>  <ALogP> (686)
-1.197

>  <HBA_Count> (686)
5

>  <HBD_Count> (686)
1

>  <Num_RotatableBonds> (686)
10

>  <Name> (686)
Imidapril.cdx

$$$$

csChFnd80/10201610082D

 60 59  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (687)
1240

>  <Formula> (687)
C44H76N4O10S2

>  <MolWeight> (687)
885.22504

>  <Item Name> (687)
Ibutilide fumarate

>  <Catalog Number> (687)
S2118

>  <Synonyms> (687)
N/A

>  <Target> (687)
Sodium Channel

>  <Form> (687)
Fumarate

>  <URL> (687)
http://www.selleckchem.com/products/ibutilide-fumarate.html

>  <CAS Number> (687)
122647-32-9

>  <ALogP> (687)
1.954

>  <HBA_Count> (687)
6

>  <HBD_Count> (687)
4

>  <Num_RotatableBonds> (687)
30

$$$$
Propafenone.cdx
csChFnd80/10201610082D

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C21H27NO3

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Propafenone (Rytmonorm)

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Rythmol SR, Rytmonorm

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Sodium Channel

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Free Base

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http://www.selleckchem.com/products/Propafenone(Rytmonorm).html

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34183-22-7

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Propafenone.cdx

$$$$
ARC029(Nilvadipine).cdx
csChFnd80/10201610082D

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C19H19N3O6

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Nilvadipine (ARC029)

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S2721

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N/A

>  <Target> (689)
Calcium Channel

>  <Form> (689)
Free Base

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http://www.selleckchem.com/products/nilvadipine-arc029.html

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75530-68-6

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4

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ARC029(Nilvadipine).cdx

$$$$
Zaltoprofen.cdx
csChFnd80/10201610082D

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1255

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C17H14O3S

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Zaltoprofen

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S3008

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N/A

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COX

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Free Base

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74711-43-6

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0

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>  <Name> (690)
Zaltoprofen.cdx

$$$$
Pazopanib.cdx
csChFnd80/10201610082D

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1256

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C21H23N7O2S

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Pazopanib

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S3012

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N/A

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VEGFR

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Free Base

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444731-52-6

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Pazopanib.cdx

$$$$
aspirin.cdx
csChFnd80/10201610082D

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Aspirin (Acetylsalicylic acid)

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Free Base

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http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

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50-78-2

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aspirin.cdx

$$$$
Niflumic acid.cdx
csChFnd80/10201610082D

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>  <Item Name> (693)
Niflumic acid

>  <Catalog Number> (693)
S3018

>  <Synonyms> (693)
N/A

>  <Target> (693)
GABA Receptor

>  <Form> (693)
Free Base

>  <URL> (693)
http://www.selleckchem.com/products/niflumic-acid.html

>  <CAS Number> (693)
4394-00-7

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Niflumic acid.cdx

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/10201610082D

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SMI-4a

>  <Catalog Number> (694)
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>  <Synonyms> (694)
N/A

>  <Target> (694)
Pim

>  <Form> (694)
Free Base

>  <URL> (694)
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>  <CAS Number> (694)
438190-29-5

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>  <Name> (694)
pim inhibitor I(SMI-4a).cdx

$$$$
BIX01294 3HCl.cdx
csChFnd80/10201610082D

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Methyltransferase

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HCl

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BIX01294 3HCl.cdx

$$$$
VE-821.cdx
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ATM/ATR

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VE-821.cdx

$$$$
AGENERASE (amprenavir).cdx
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M  END
>  <Mol_ID> (697)
1263

>  <Formula> (697)
C25H35N3O6S

>  <MolWeight> (697)
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>  <Item Name> (697)
Amprenavir (Agenerase)

>  <Catalog Number> (697)
S1639

>  <Synonyms> (697)
Agenerase

>  <Target> (697)
HIV Protease

>  <Form> (697)
Free Base

>  <URL> (697)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

>  <CAS Number> (697)
161814-49-9

>  <ALogP> (697)
2.429

>  <HBA_Count> (697)
5

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3

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12

>  <Name> (697)
AGENERASE (amprenavir).cdx

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/10201610082D

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>  <Mol_ID> (698)
1264

>  <Formula> (698)
C29H43N3O8S

>  <MolWeight> (698)
593.73202

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Darunavir Ethanolate (Prezista)

>  <Catalog Number> (698)
S1620

>  <Synonyms> (698)
Prezista, TMC114

>  <Target> (698)
HIV Protease

>  <Form> (698)
Ethanolate

>  <URL> (698)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

>  <CAS Number> (698)
635728-49-3

>  <ALogP> (698)
2.622

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6

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4

>  <Num_RotatableBonds> (698)
12

>  <Name> (698)
PREZISTA (darunavir ethanolate).cdx

$$$$
GSK2636771.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (699)
1267

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C22H22F3N3O3

>  <MolWeight> (699)
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>  <Item Name> (699)
GSK2636771

>  <Catalog Number> (699)
S8002

>  <Synonyms> (699)
N/A

>  <Target> (699)
PI3K

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Free Base

>  <URL> (699)
http://www.selleckchem.com/products/gsk2636771.html

>  <CAS Number> (699)
1372540-25-4

>  <ALogP> (699)
4.303

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3

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0

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5

>  <Name> (699)
GSK2636771.cdx

$$$$
ACY-1215.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (705)
1273

>  <Formula> (705)
C18H16ClN3O2

>  <MolWeight> (705)
341.79154

>  <Item Name> (705)
PQ 401

>  <Catalog Number> (705)
S8003

>  <Synonyms> (705)
N/A

>  <Target> (705)
IGF-1R

>  <Form> (705)
Free Base

>  <URL> (705)
http://www.selleckchem.com/products/pq-401.html

>  <CAS Number> (705)
196868-63-0

>  <ALogP> (705)
3.639

>  <HBA_Count> (705)
3

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2

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3

>  <Name> (705)
PQ 401.cdx

$$$$
Tenovin-1.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (706)
1274

>  <Formula> (706)
C20H23N3O2S

>  <MolWeight> (706)
369.48052

>  <Item Name> (706)
Tenovin-1

>  <Catalog Number> (706)
S8000

>  <Synonyms> (706)
N/A

>  <Target> (706)
p53

>  <Form> (706)
Free Base

>  <URL> (706)
http://www.selleckchem.com/products/tenovin-1.html

>  <CAS Number> (706)
380315-80-0

>  <ALogP> (706)
4.287

>  <HBA_Count> (706)
2

>  <HBD_Count> (706)
3

>  <Num_RotatableBonds> (706)
6

>  <Name> (706)
Tenovin-1.cdx

$$$$
Pifithrin-¦Á.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (707)
1275

>  <Formula> (707)
C16H19BrN2OS

>  <MolWeight> (707)
367.30386

>  <Item Name> (707)
Pifithrin-¦Á

>  <Catalog Number> (707)
S2929

>  <Synonyms> (707)
N/A

>  <Target> (707)
p53

>  <Form> (707)
HBr

>  <URL> (707)
http://www.selleckchem.com/products/pifithrin-alpha.html

>  <CAS Number> (707)
63208-82-2

>  <ALogP> (707)
3.993

>  <HBA_Count> (707)
1

>  <HBD_Count> (707)
0

>  <Num_RotatableBonds> (707)
3

>  <Name> (707)
Pifithrin-¦Á.cdx

$$$$
CGS-21680 hydrochloride.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (708)
1276

>  <Formula> (708)
C23H30ClN7O6

>  <MolWeight> (708)
535.9806

>  <Item Name> (708)
CGS 21680 HCl

>  <Catalog Number> (708)
S2153

>  <Synonyms> (708)
N/A

>  <Target> (708)
5-alpha Reductase

>  <Form> (708)
HCl

>  <URL> (708)
http://www.selleckchem.com/products/CGS-21680-hydrochloride.html

>  <CAS Number> (708)
124431-80-7

>  <ALogP> (708)
0.911

>  <HBA_Count> (708)
6

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>  <Name> (708)
CGS-21680 hydrochloride.cdx

$$$$
Epiandrosterone.cdx
csChFnd80/10201610082D

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    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 10  5  1  0  0  0  0
  9 11  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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  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
  4 22  1  6  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 17 25  2  0  0  0  0
M  END
>  <Mol_ID> (709)
1277

>  <Formula> (709)
C19H30O2

>  <MolWeight> (709)
290.4403

>  <Item Name> (709)
Epiandrosterone (3¦Â-androsterone)

>  <Catalog Number> (709)
S2832

>  <Synonyms> (709)
N/A

>  <Target> (709)
Estrogen/progestogen Receptor

>  <Form> (709)
Free Base

>  <URL> (709)
http://www.selleckchem.com/products/epiandrosterone-3beta-androsterone.html

>  <CAS Number> (709)
481-29-8

>  <ALogP> (709)
3.588

>  <HBA_Count> (709)
1

>  <HBD_Count> (709)
1

>  <Num_RotatableBonds> (709)
0

>  <Name> (709)
Epiandrosterone.cdx

$$$$
Arecoline hydrobromide.cdx
csChFnd80/10201610082D

 12 11  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 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
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1290    0.9625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (710)
1283

>  <Formula> (710)
C8H14BrNO2

>  <MolWeight> (710)
236.10626

>  <Item Name> (710)
Arecoline

>  <Catalog Number> (710)
S2614

>  <Synonyms> (710)
N/A

>  <Target> (710)
AChR

>  <Form> (710)
HBr

>  <URL> (710)
http://www.selleckchem.com/products/arecoline.html

>  <CAS Number> (710)
300-08-3

>  <ALogP> (710)
1.234

>  <HBA_Count> (710)
2

>  <HBD_Count> (710)
0

>  <Num_RotatableBonds> (710)
2

>  <Name> (710)
Arecoline hydrobromide.cdx

$$$$
AG 18.cdx
csChFnd80/10201610082D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  3  0  0  0  0
  9 13  3  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (711)
1284

>  <Formula> (711)
C10H6N2O2

>  <MolWeight> (711)
186.16684

>  <Item Name> (711)
AG 18 (Tyrphostin 23)

>  <Catalog Number> (711)
S8009

>  <Synonyms> (711)
RG-50810

>  <Target> (711)
EGFR

>  <Form> (711)
Free Base

>  <URL> (711)
http://www.selleckchem.com/products/ag-18-tyrphostin-23.html

>  <CAS Number> (711)
118409-57-7

>  <ALogP> (711)
1.531

>  <HBA_Count> (711)
0

>  <HBD_Count> (711)
2

>  <Num_RotatableBonds> (711)
1

>  <Name> (711)
AG 18.cdx

$$$$
OSI-906.cdx
csChFnd80/10201610082D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3092    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    6.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1589    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9465    8.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7920    4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7920    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5796    6.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7107    2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5194    1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 19  1  0  0  0  0
 22 26  1  0  0  0  0
 27 20  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 27  1  0  0  0  0
 29 31  1  1  0  0  0
 29 32  1  6  0  0  0
M  END
>  <Mol_ID> (712)
1285

>  <Formula> (712)
C26H23N5O

>  <MolWeight> (712)
421.49372

>  <Item Name> (712)
OSI-906 (Linsitinib)

>  <Catalog Number> (712)
S1091

>  <Synonyms> (712)
N/A

>  <Target> (712)
IGF-1R

>  <Form> (712)
Free Base

>  <URL> (712)
http://www.selleckchem.com/products/OSI-906.html

>  <CAS Number> (712)
867160-71-2

>  <ALogP> (712)
3.757

>  <HBA_Count> (712)
3

>  <HBD_Count> (712)
1

>  <Num_RotatableBonds> (712)
3

>  <Name> (712)
OSI-906.cdx

$$$$
aicar.cdx
csChFnd80/10201610082D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.8045    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2045    1.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6371    2.4641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5045    3.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0404    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0274    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1012    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    5.3608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0165    5.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  3  7  1  1  0  0  0
  1  8  1  6  0  0  0
  2  9  1  6  0  0  0
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  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (713)
1286

>  <Formula> (713)
C9H14N4O5

>  <MolWeight> (713)
258.23126

>  <Item Name> (713)
AICAR (Acadesine)

>  <Catalog Number> (713)
S1802

>  <Synonyms> (713)
AICAR, AICA-riboside

>  <Target> (713)
AMPK

>  <Form> (713)
Free Base

>  <URL> (713)
http://www.selleckchem.com/products/Acadesine.html

>  <CAS Number> (713)
2627-69-2

>  <ALogP> (713)
-2.913

>  <HBA_Count> (713)
3

>  <HBD_Count> (713)
5

>  <Num_RotatableBonds> (713)
3

>  <Name> (713)
aicar.cdx

$$$$

csChFnd80/10201610082D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    6.8594    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9365    5.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    1.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2594    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Raf

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$$$$
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>  <Item Name> (715)
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P450 (e.g. CYP17)

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Free Base

>  <URL> (715)
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1004316-88-4

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>  <Name> (715)
Cobicistat (GS-9350).cdx

$$$$
GW 5074.cdx
csChFnd80/10201610082D

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Raf

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GW 5074.cdx

$$$$
GW 9508.cdx
csChFnd80/10201610082D

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GPR

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GW 9508.cdx

$$$$
TAK-438.cdx
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Vonoprazan Fumarate (TAK-438)

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N/A

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Potassium Channel

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Fumarate

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http://www.selleckchem.com/products/tak-438.html

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1260141-27-2

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TAK-438.cdx

$$$$
Pergolide mesylate salt.cdx
csChFnd80/10201610082D

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1292

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C20H30N2O3S2

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>  <Item Name> (719)
Pergolide mesylate

>  <Catalog Number> (719)
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>  <Synonyms> (719)
N/A

>  <Target> (719)
Dopamine Receptor

>  <Form> (719)
Mesylate

>  <URL> (719)
http://www.selleckchem.com/products/Pergolide-mesylate.html

>  <CAS Number> (719)
66104-23-2

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Pergolide mesylate salt.cdx

$$$$
AP26113.cdx
csChFnd80/10201610082D

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1293

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C26H34ClN6O2P

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>  <Target> (720)
ALK

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Free Base

>  <URL> (720)
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>  <CAS Number> (720)
1197958-12-5

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AP26113.cdx

$$$$
Lu AA21004(vortioxetine).cdx
csChFnd80/10201610082D

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1294

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Vortioxetine (Lu AA21004) hydrobromide

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S8021

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N/A

>  <Target> (721)
5-HT Receptor

>  <Form> (721)
Hydrobromide

>  <URL> (721)
http://www.selleckchem.com/products/vortioxetine-lu-aa21004-hydrobromide.html

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960203-27-4

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Lu AA21004(vortioxetine).cdx

$$$$
GW 0742.cdx
csChFnd80/10201610082D

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M  END
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1300

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C32H30FN3O10

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Cabozantinib malate

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S4001

>  <Synonyms> (726)
N/A

>  <Target> (726)
VEGFR

>  <Form> (726)
Malate

>  <URL> (726)
http://www.selleckchem.com/products/cabozantinib-malate.html

>  <CAS Number> (726)
1140909-48-3

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3.331

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Cabozantinib£¨XL-184) malate.cdx

$$$$
PF-04708671.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (727)
1301

>  <Formula> (727)
C19H21F3N6

>  <MolWeight> (727)
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>  <Item Name> (727)
PF-4708671

>  <Catalog Number> (727)
S2163

>  <Synonyms> (727)
PF-04708671

>  <Target> (727)
S6 Kinase

>  <Form> (727)
Free Base

>  <URL> (727)
http://www.selleckchem.com/products/pf-4708671.html

>  <CAS Number> (727)
1255517-76-0

>  <ALogP> (727)
3.886

>  <HBA_Count> (727)
3

>  <HBD_Count> (727)
1

>  <Num_RotatableBonds> (727)
5

>  <Name> (727)
PF-04708671.cdx

$$$$
PF-04981517.cdx
csChFnd80/10201610082D

 34 39  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (728)
1302

>  <Formula> (728)
C26H32N8

>  <MolWeight> (728)
456.58588

>  <Item Name> (728)
PF-4981517

>  <Catalog Number> (728)
S2921

>  <Synonyms> (728)
PF-04981517

>  <Target> (728)
P450

>  <Form> (728)
Free Base

>  <URL> (728)
http://www.selleckchem.com/products/pf-4981517.html

>  <CAS Number> (728)
1390637-82-7

>  <ALogP> (728)
4.659

>  <HBA_Count> (728)
4

>  <HBD_Count> (728)
0

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4

>  <Name> (728)
PF-04981517.cdx

$$$$
PF-04171426.cdx
csChFnd80/10201610082D

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1304

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S2224

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UK-383367

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Procollagen C Proteinase

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Free Base

>  <URL> (729)
http://www.selleckchem.com/products/uk-383367.html

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348622-88-8

>  <ALogP> (729)
1.731

>  <HBA_Count> (729)
5

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>  <Name> (729)
PF-04171426.cdx

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PF-05208749.cdx
csChFnd80/10201610082D

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Estrogen/progestin receptor

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Adrenergic Receptor

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Free Base

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>  <CAS Number> (734)
223673-61-8

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Rac

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HCl

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1177865-17-6

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NSC23766.cdx

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1314

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C17H23NO3

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N/A

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AChR

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101-31-5

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Hyoscyamine (L).cdx

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IPI-145.cdx

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TNF-alpha

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4311-88-0

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csChFnd80/10201610082D

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PDE

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csChFnd80/10201610082D

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csChFnd80/10201610082D

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JNK

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methazolamide.cdx
csChFnd80/10201610082D

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Carbonic Anhydrase

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N/A

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NF-¦ÊB

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>  <URL> (746)
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>  <CAS Number> (746)
545380-34-5

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QNZ.cdx

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csChFnd80/10201610082D

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SC-514.cdx

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csChFnd80/10201610082D

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N/A

>  <Target> (748)
Topoisomerase

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Free Base

>  <URL> (748)
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86639-52-3

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Nabumetone.cdx
csChFnd80/10201610082D

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C15H16O2

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Nabumetone

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Arthaxan, Relafen

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COX

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Free Base

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

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42924-53-8

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Nabumetone.cdx

$$$$
ABT-199.cdx
csChFnd80/10201610082D

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Venetoclax (ABT-199, GDC-0199)

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Bcl-2

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>  <Name> (750)
ABT-199.cdx

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/10201610082D

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1127442-82-3

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>  <Name> (751)
IWR-1(endo-IWR 1).cdx

$$$$
EPZ-5676.cdx
csChFnd80/10201610082D

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Proteasome

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$$$$
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csChFnd80/10201610082D

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>  <Formula> (756)
C26H27F3N2O6

>  <MolWeight> (756)
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>  <Item Name> (756)
VX-661

>  <Catalog Number> (756)
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>  <Target> (756)
CFTR

>  <Form> (756)
Free Base

>  <URL> (756)
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>  <CAS Number> (756)
1152311-62-0

>  <ALogP> (756)
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VX661.cdx

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/10201610082D

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>  <Mol_ID> (757)
1345

>  <Formula> (757)
C23H27ClO7

>  <MolWeight> (757)
450.90928

>  <Item Name> (757)
Empagliflozin (BI10773)

>  <Catalog Number> (757)
S8022

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N/A

>  <Target> (757)
SGLT

>  <Form> (757)
Free Base

>  <URL> (757)
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864070-44-0

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Empagliflozin (BI10773).cdx

$$$$
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csChFnd80/10201610082D

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1349

>  <Formula> (758)
C13H17ClN2

>  <MolWeight> (758)
236.74048

>  <Item Name> (758)
Tetrahydrozoline HCl

>  <Catalog Number> (758)
S4043

>  <Synonyms> (758)
N/A

>  <Target> (758)
Adrenergic Receptor

>  <Form> (758)
Free Base

>  <URL> (758)
http://www.selleckchem.com/products/tetrahydrozoline-hcl.html

>  <CAS Number> (758)
522-48-5

>  <ALogP> (758)
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Tetrahydrozoline hydrochloride.cdx

$$$$
Dibucaine HCL.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (759)
1352

>  <Formula> (759)
C20H30ClN3O2

>  <MolWeight> (759)
379.9241

>  <Item Name> (759)
Dibucaine (Cinchocaine) HCl

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S4038

>  <Synonyms> (759)
N/A

>  <Target> (759)
Sodium Channel

>  <Form> (759)
Free Base

>  <URL> (759)
http://www.selleckchem.com/products/dibucaine-cinchocaine-hcl.html

>  <CAS Number> (759)
61-12-1

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>  <Name> (759)
Dibucaine HCL.cdx

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/10201610082D

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M  CFW   0 B_NG_STER 2
M  END
>  <Mol_ID> (760)
1353

>  <Formula> (760)
C21H27NO4S

>  <MolWeight> (760)
389.50838

>  <Item Name> (760)
Diphemanil Methylsulfate

>  <Catalog Number> (760)
S4034

>  <Synonyms> (760)
N/A

>  <Target> (760)
AChR

>  <Form> (760)
Methylsulfate

>  <URL> (760)
http://www.selleckchem.com/products/diphemanil-methylsulfate.html

>  <CAS Number> (760)
62-97-5

>  <ALogP> (760)
0.038

>  <HBA_Count> (760)
1

>  <HBD_Count> (760)
0

>  <Num_RotatableBonds> (760)
3

>  <Name> (760)
Diphemanil methylsulfate.cdx

$$$$
(+)-JQ1.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (761)
1356

>  <Formula> (761)
C23H25ClN4O2S

>  <MolWeight> (761)
456.9882

>  <Item Name> (761)
(+)-JQ1

>  <Catalog Number> (761)
S7110

>  <Synonyms> (761)
N/A

>  <Target> (761)
BET

>  <Form> (761)
Free Base

>  <URL> (761)
http://www.selleckchem.com/products/jq1.html

>  <CAS Number> (761)
1268524-70-4

>  <ALogP> (761)
4.953

>  <HBA_Count> (761)
5

>  <HBD_Count> (761)
0

>  <Num_RotatableBonds> (761)
5

>  <Name> (761)
(+)-JQ1.cdx

$$$$
Desvenlafaxine.cdx
csChFnd80/10201610082D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (762)
1357

>  <Formula> (762)
C16H25NO2

>  <MolWeight> (762)
263.3752

>  <Item Name> (762)
Desvenlafaxine

>  <Catalog Number> (762)
S4113

>  <Synonyms> (762)
O-desmethylvenlafaxine

>  <Target> (762)
5-HT Receptor

>  <Form> (762)
Free Base

>  <URL> (762)
http://www.selleckchem.com/products/desvenlafaxine.html

>  <CAS Number> (762)
93413-62-8

>  <ALogP> (762)
2.796

>  <HBA_Count> (762)
0

>  <HBD_Count> (762)
1

>  <Num_RotatableBonds> (762)
4

>  <Name> (762)
Desvenlafaxine.cdx

$$$$
Desvenlafaxine succinate.cdx
csChFnd80/10201610082D

 27 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (763)
1358

>  <Formula> (763)
C20H31NO6

>  <MolWeight> (763)
381.46324

>  <Item Name> (763)
Desvenlafaxine Succinate

>  <Catalog Number> (763)
S4112

>  <Synonyms> (763)
N/A

>  <Target> (763)
5-HT Receptor

>  <Form> (763)
Succinate

>  <URL> (763)
http://www.selleckchem.com/products/desvenlafaxine-succinate.html

>  <CAS Number> (763)
386750-22-7

>  <ALogP> (763)
-0.598

>  <HBA_Count> (763)
2

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1

>  <Num_RotatableBonds> (763)
7

>  <Name> (763)
Desvenlafaxine succinate.cdx

$$$$
Estradiol benzoate.cdx
csChFnd80/10201610082D

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>  <Formula> (764)
C25H28O3

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>  <Item Name> (764)
Estradiol Benzoate

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Free Base

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50-50-0

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Estradiol benzoate.cdx

$$$$
lorcaserin hydrochloride.cdx
csChFnd80/10201610082D

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1361

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C11H15Cl2N

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Lorcaserin HCl

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S4109

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APD-356

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5-HT Receptor

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HCl

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http://www.selleckchem.com/products/lorcaserin-hcl.html

>  <CAS Number> (765)
846589-98-8

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lorcaserin hydrochloride.cdx

$$$$
GSK J4 HCL.cdx
csChFnd80/10201610082D

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1362

>  <Formula> (766)
C24H28ClN5O2

>  <MolWeight> (766)
453.96442

>  <Item Name> (766)
GSK J4 HCl

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S7070

>  <Synonyms> (766)
N/A

>  <Target> (766)
Others

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HCl

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http://www.selleckchem.com/products/gsk-j4-hcl.html

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1373423-53-0(free base)

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GSK J4 HCL.cdx

$$$$
STATTIC.cdx
csChFnd80/10201610082D

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1363

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C8H5NO4S

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N/A

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STAT

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Free Base

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19983-44-9

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STATTIC.cdx

$$$$
Tariquidar.cdx
csChFnd80/10201610082D

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M  END
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>  <Formula> (768)
C38H38N4O6

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>  <Item Name> (768)
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S8028

>  <Synonyms> (768)
N/A

>  <Target> (768)
P-gp

>  <Form> (768)
Free Base

>  <URL> (768)
http://www.selleckchem.com/products/tariquidar.html

>  <CAS Number> (768)
206873-63-4

>  <ALogP> (768)
5.573

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7

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Tariquidar.cdx

$$$$
WY 14643.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (769)
1365

>  <Formula> (769)
C14H14ClN3O2S

>  <MolWeight> (769)
323.79786

>  <Item Name> (769)
WY 14643 (Pirinixic Acid)

>  <Catalog Number> (769)
S8029

>  <Synonyms> (769)
N/A

>  <Target> (769)
PPAR

>  <Form> (769)
Free Base

>  <URL> (769)
http://www.selleckchem.com/products/wy-14643-pirinixic-acid.html

>  <CAS Number> (769)
50892-23-4

>  <ALogP> (769)
4.53

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>  <Name> (769)
WY 14643.cdx

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/10201610082D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (770)
1366

>  <Formula> (770)
C20H21N3O2

>  <MolWeight> (770)
335.39964

>  <Item Name> (770)
Tubastatin A

>  <Catalog Number> (770)
S8049

>  <Synonyms> (770)
N/A

>  <Target> (770)
HDAC

>  <Form> (770)
Free Base

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

>  <CAS Number> (770)
1252003-15-8

>  <ALogP> (770)
3.081

>  <HBA_Count> (770)
1

>  <HBD_Count> (770)
1

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3

>  <Name> (770)
Tubastatin A hydrochloride.cdx

$$$$
Aminosalicylate sodium.cdx
csChFnd80/10201610082D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (771)
1367

>  <Formula> (771)
C7H6NNaO3

>  <MolWeight> (771)
175.11721

>  <Item Name> (771)
Aminosalicylate Sodium

>  <Catalog Number> (771)
S4073

>  <Synonyms> (771)
PAS Sodium

>  <Target> (771)
NF-¦ÊB

>  <Form> (771)
Sodium

>  <URL> (771)
http://www.selleckchem.com/products/aminosalicylate-sodium.html

>  <CAS Number> (771)
133-10-8

>  <ALogP> (771)
-1.003

>  <HBA_Count> (771)
0

>  <HBD_Count> (771)
2

>  <Num_RotatableBonds> (771)
1

>  <Name> (771)
Aminosalicylate sodium.cdx

$$$$

csChFnd80/10201610082D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (772)
1368

>  <Formula> (772)
C16H14N2O3S

>  <MolWeight> (772)
314.35896

>  <Item Name> (772)
Valdecoxib

>  <Catalog Number> (772)
S4049

>  <Synonyms> (772)
SC-65872, YM-974

>  <Target> (772)
COX

>  <Form> (772)
Free Base

>  <URL> (772)
http://www.selleckchem.com/products/valdecoxib.html

>  <CAS Number> (772)
181695-72-7

>  <ALogP> (772)
2.6

>  <HBA_Count> (772)
4

>  <HBD_Count> (772)
1

>  <Num_RotatableBonds> (772)
3

$$$$
Decamethonium bromide.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (773)
1371

>  <Formula> (773)
C16H38Br2N2

>  <MolWeight> (773)
418.29432

>  <Item Name> (773)
Decamethonium Bromide

>  <Catalog Number> (773)
S4072

>  <Synonyms> (773)
Syncurine

>  <Target> (773)
AChR

>  <Form> (773)
Bromide

>  <URL> (773)
http://www.selleckchem.com/products/decamethonium-bromide.html

>  <CAS Number> (773)
541-22-0

>  <ALogP> (773)
-3.707

>  <HBA_Count> (773)
0

>  <HBD_Count> (773)
0

>  <Num_RotatableBonds> (773)
11

>  <Name> (773)
Decamethonium bromide.cdx

$$$$
Estradiol cypionate.cdx
csChFnd80/10201610082D

 32 36  0  0  0  0  0  0  0  0999 V2000
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    7.2682    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.3696    5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3853    7.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9598    9.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1973    8.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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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
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
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 11 22  1  6  0  0  0
  2 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (774)
1372

>  <Formula> (774)
C26H36O3

>  <MolWeight> (774)
396.56224

>  <Item Name> (774)
Estradiol Cypionate

>  <Catalog Number> (774)
S4046

>  <Synonyms> (774)
N/A

>  <Target> (774)
Estrogen/progestogen Receptor

>  <Form> (774)
Free Base

>  <URL> (774)
http://www.selleckchem.com/products/estradiol-cypionate.html

>  <CAS Number> (774)
313-06-4

>  <ALogP> (774)
6.589

>  <HBA_Count> (774)
2

>  <HBD_Count> (774)
1

>  <Num_RotatableBonds> (774)
5

>  <Name> (774)
Estradiol cypionate.cdx

$$$$
Mefenamic acid.cdx
csChFnd80/10201610082D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
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 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (775)
1375

>  <Formula> (775)
C15H15NO2

>  <MolWeight> (775)
241.2851

>  <Item Name> (775)
Mefenamic Acid

>  <Catalog Number> (775)
S4078

>  <Synonyms> (775)
N/A

>  <Target> (775)
COX

>  <Form> (775)
Free Base

>  <URL> (775)
http://www.selleckchem.com/products/mefenamic-acid.html

>  <CAS Number> (775)
61-68-7

>  <ALogP> (775)
3.982

>  <HBA_Count> (775)
1

>  <HBD_Count> (775)
1

>  <Num_RotatableBonds> (775)
3

>  <Name> (775)
Mefenamic acid.cdx

$$$$
Propranolol HCl.cdx
csChFnd80/10201610082D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    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
  2  3  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
 10 11  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (776)
1377

>  <Formula> (776)
C16H22ClNO2

>  <MolWeight> (776)
295.80438

>  <Item Name> (776)
Propranolol HCl

>  <Catalog Number> (776)
S4076

>  <Synonyms> (776)
N/A

>  <Target> (776)
Adrenergic Receptor

>  <Form> (776)
HCl

>  <URL> (776)
http://www.selleckchem.com/products/propranolol-hcl.html

>  <CAS Number> (776)
318-98-9

>  <ALogP> (776)
2.922

>  <HBA_Count> (776)
1

>  <HBD_Count> (776)
2

>  <Num_RotatableBonds> (776)
6

>  <Name> (776)
Propranolol HCl.cdx

$$$$
Escitalopram oxalate.cdx
csChFnd80/10201610082D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.9597    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6597    6.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    7.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    7.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    5.8026    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4445    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3951    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (777)
1380

>  <Formula> (777)
C22H23FN2O5

>  <MolWeight> (777)
414.4268232

>  <Item Name> (777)
Escitalopram Oxalate

>  <Catalog Number> (777)
S4064

>  <Synonyms> (777)
S-(+)-Citalopram Oxalate

>  <Target> (777)
5-HT Receptor

>  <Form> (777)
Oxalate

>  <URL> (777)
http://www.selleckchem.com/products/escitalopram-oxalate.html

>  <CAS Number> (777)
219861-08-2

>  <ALogP> (777)
0.257

>  <HBA_Count> (777)
3

>  <HBD_Count> (777)
0

>  <Num_RotatableBonds> (777)
6

>  <Name> (777)
Escitalopram oxalate.cdx

$$$$
Guanabenz acetate.cdx
csChFnd80/10201610082D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (778)
1381

>  <Formula> (778)
C10H12Cl2N4O2

>  <MolWeight> (778)
291.13388

>  <Item Name> (778)
Guanabenz (WY-8678) Acetate

>  <Catalog Number> (778)
S4065

>  <Synonyms> (778)
N/A

>  <Target> (778)
Adrenergic Receptor

>  <Form> (778)
Acetate

>  <URL> (778)
http://www.selleckchem.com/products/guanabenz-wy-8678-acetate.html

>  <CAS Number> (778)
23256-50-0

>  <ALogP> (778)
1.987

>  <HBA_Count> (778)
2

>  <HBD_Count> (778)
2

>  <Num_RotatableBonds> (778)
3

>  <Name> (778)
Guanabenz acetate.cdx

$$$$
GW2580.cdx
csChFnd80/10201610082D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (779)
1382

>  <Formula> (779)
C20H22N4O3

>  <MolWeight> (779)
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>  <Item Name> (779)
GW2580

>  <Catalog Number> (779)
S8042

>  <Synonyms> (779)
N/A

>  <Target> (779)
CSF-1R

>  <Form> (779)
Free Base

>  <URL> (779)
http://www.selleckchem.com/products/gw2580.html

>  <CAS Number> (779)
870483-87-7

>  <ALogP> (779)
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GW2580.cdx

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (780)
1384

>  <Formula> (780)
C8H9N2NaO3S

>  <MolWeight> (780)
236.22343

>  <Item Name> (780)
Sulfacetamide Sodium

>  <Catalog Number> (780)
S4081

>  <Synonyms> (780)
N/A

>  <Target> (780)
Autophagy

>  <Form> (780)
Sodium

>  <URL> (780)
http://www.selleckchem.com/products/sulfacetamide-sodium.html

>  <CAS Number> (780)
127-56-0

>  <ALogP> (780)
-0.118

>  <HBA_Count> (780)
3

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1

>  <Num_RotatableBonds> (780)
2

>  <Name> (780)
OCUSULF-10 (sulfacetamide sodium).cdx

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/10201610082D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (781)
1386

>  <Formula> (781)
C12H11N7

>  <MolWeight> (781)
253.26264

>  <Item Name> (781)
Triamterene

>  <Catalog Number> (781)
S4080

>  <Synonyms> (781)
N/A

>  <Target> (781)
Sodium Channel

>  <Form> (781)
Free Base

>  <URL> (781)
http://www.selleckchem.com/products/triamterene.html

>  <CAS Number> (781)
396-01-0

>  <ALogP> (781)
1.017

>  <HBA_Count> (781)
4

>  <HBD_Count> (781)
3

>  <Num_RotatableBonds> (781)
1

>  <Name> (781)
DYRENIUM (triamterene).cdx

$$$$
Aclidinium bromide.cdx
csChFnd80/10201610082D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (782)
1392

>  <Formula> (782)
C26H30BrNO4S2

>  <MolWeight> (782)
564.5547

>  <Item Name> (782)
Aclidinium Bromide

>  <Catalog Number> (782)
S4031

>  <Synonyms> (782)
N/A

>  <Target> (782)
AChR

>  <Form> (782)
Free Base

>  <URL> (782)
http://www.selleckchem.com/products/aclidinium-bromide.html

>  <CAS Number> (782)
320345-99-1

>  <ALogP> (782)
0.979

>  <HBA_Count> (782)
3

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0

>  <Num_RotatableBonds> (782)
10

>  <Name> (782)
Aclidinium bromide.cdx

$$$$
Butein.cdx
csChFnd80/10201610082D

 20 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (783)
1393

>  <Formula> (783)
C15H12O5

>  <MolWeight> (783)
272.25278

>  <Item Name> (783)
Butein

>  <Catalog Number> (783)
S8036

>  <Synonyms> (783)
N/A

>  <Target> (783)
EGFR

>  <Form> (783)
Free Base

>  <URL> (783)
https://www.selleckchem.com/products/butein.html

>  <CAS Number> (783)
487-52-5

>  <ALogP> (783)
2.734

>  <HBA_Count> (783)
1

>  <HBD_Count> (783)
4

>  <Num_RotatableBonds> (783)
3

>  <Name> (783)
Butein.cdx

$$$$
Histamine dihydrochloride.cdx
csChFnd80/10201610082D

 10  8  0  0  0  0  0  0  0  0999 V2000
    5.9466    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (784)
1395

>  <Formula> (784)
C5H11Cl2N3

>  <MolWeight> (784)
184.06694

>  <Item Name> (784)
Histamine 2HCl

>  <Catalog Number> (784)
S4118

>  <Synonyms> (784)
N/A

>  <Target> (784)
Histamine Receptor

>  <Form> (784)
HCl

>  <URL> (784)
https://www.selleckchem.com/products/histamine-2hcl.html

>  <CAS Number> (784)
56-92-8

>  <ALogP> (784)
0.05

>  <HBA_Count> (784)
1

>  <HBD_Count> (784)
2

>  <Num_RotatableBonds> (784)
2

>  <Name> (784)
Histamine dihydrochloride.cdx

$$$$
Levodropropizine.cdx
csChFnd80/10201610082D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
 14 15  1  1  0  0  0
M  END
>  <Mol_ID> (785)
1396

>  <Formula> (785)
C13H20N2O2

>  <MolWeight> (785)
236.3101

>  <Item Name> (785)
Levodropropizine

>  <Catalog Number> (785)
S4131

>  <Synonyms> (785)
N/A

>  <Target> (785)
Histamine Receptor

>  <Form> (785)
Free Base

>  <URL> (785)
https://www.selleckchem.com/products/levodropropizine.html

>  <CAS Number> (785)
99291-25-5

>  <ALogP> (785)
0.899

>  <HBA_Count> (785)
0

>  <HBD_Count> (785)
2

>  <Num_RotatableBonds> (785)
4

>  <Name> (785)
Levodropropizine.cdx

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/10201610082D

 31 30  0  0  0  0  0  0  0  0999 V2000
    7.2652    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4634    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    6.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    6.1945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1071    5.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1927    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    1.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    1.3734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1676    1.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
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 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
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 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (786)
1397

>  <Formula> (786)
C18H28FN3O8S

>  <MolWeight> (786)
465.4936232

>  <Item Name> (786)
Pefloxacin Mesylate Dihydrate

>  <Catalog Number> (786)
S4119

>  <Synonyms> (786)
N/A

>  <Target> (786)
Topoisomerase

>  <Form> (786)
Mesylate

>  <URL> (786)
https://www.selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

>  <CAS Number> (786)
149676-40-4

>  <ALogP> (786)
-2.033

>  <HBA_Count> (786)
2

>  <HBD_Count> (786)
0

>  <Num_RotatableBonds> (786)
3

>  <Name> (786)
Pefloxacin mesylate dihydrate.cdx

$$$$
sodium phenylbutyrate.cdx
csChFnd80/10201610082D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
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 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (787)
1398

>  <Formula> (787)
C10H11NaO2

>  <MolWeight> (787)
186.18291

>  <Item Name> (787)
Sodium Phenylbutyrate

>  <Catalog Number> (787)
S4125

>  <Synonyms> (787)
N/A

>  <Target> (787)
HDAC

>  <Form> (787)
Free Base

>  <URL> (787)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

>  <CAS Number> (787)
1716-12-7

>  <ALogP> (787)
2.497

>  <HBA_Count> (787)
2

>  <HBD_Count> (787)
0

>  <Num_RotatableBonds> (787)
5

>  <Name> (787)
sodium phenylbutyrate.cdx

$$$$
Zebularine.cdx
csChFnd80/10201610082D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.3523    2.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    2.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5647    2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3085    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    3.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    5.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    5.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    3.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  1  0  0  0
  1  4  1  1  0  0  0
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 15  6  1  0  0  0  0
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M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (788)
1406

>  <Formula> (788)
C9H12N2O5

>  <MolWeight> (788)
228.20198

>  <Item Name> (788)
Zebularine

>  <Catalog Number> (788)
S7113

>  <Synonyms> (788)
N/A

>  <Target> (788)
DNA Methyltransferase

>  <Form> (788)
Free Base

>  <URL> (788)
https://www.selleckchem.com/products/zebularine.html

>  <CAS Number> (788)
3690-10-6

>  <ALogP> (788)
-1.747

>  <HBA_Count> (788)
3

>  <HBD_Count> (788)
3

>  <Num_RotatableBonds> (788)
2

>  <Name> (788)
Zebularine.cdx

$$$$
(-)-Blebbistatin.cdx
csChFnd80/10201610082D

 22 25  0  0  0  0  0  0  0  0999 V2000
    7.8947    2.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2788    2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4877    0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015    1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4368    3.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    5.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    6.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    6.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    5.7596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8534    3.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (789)
1408

>  <Formula> (789)
C18H16N2O2

>  <MolWeight> (789)
292.33184

>  <Item Name> (789)
(-)-Blebbistatin

>  <Catalog Number> (789)
S7099

>  <Synonyms> (789)
N/A

>  <Target> (789)
ATPase

>  <Form> (789)
Free Base

>  <URL> (789)
https://www.selleckchem.com/products/blebbistatin.html

>  <CAS Number> (789)
856925-71-8

>  <ALogP> (789)
2.426

>  <HBA_Count> (789)
2

>  <HBD_Count> (789)
0

>  <Num_RotatableBonds> (789)
1

>  <Name> (789)
(-)-Blebbistatin.cdx

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AZD 2461.cdx

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C9H7NO4

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MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

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S4921

>  <Synonyms> (828)
N/A

>  <Target> (828)
Others

>  <Form> (828)
Free Base

>  <URL> (828)
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MDBN.cdx

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E-64.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (829)
1527

>  <Formula> (829)
C15H27N5O5

>  <MolWeight> (829)
357.40538

>  <Item Name> (829)
E-64

>  <Catalog Number> (829)
S7379

>  <Synonyms> (829)
N/A

>  <Target> (829)
Cysteine Protease

>  <Form> (829)
Free Base

>  <URL> (829)
http://www.selleckchem.com/products/e-64.html

>  <CAS Number> (829)
66701-25-5

>  <ALogP> (829)
-0.864

>  <HBA_Count> (829)
4

>  <HBD_Count> (829)
4

>  <Num_RotatableBonds> (829)
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>  <Name> (829)
E-64.cdx

$$$$
PYR 41.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (830)
1529

>  <Formula> (830)
C17H13N3O7

>  <MolWeight> (830)
371.30102

>  <Item Name> (830)
PYR-41

>  <Catalog Number> (830)
S7129

>  <Synonyms> (830)
N/A

>  <Target> (830)
E1 Activating

>  <Form> (830)
Free Base

>  <URL> (830)
http://www.selleckchem.com/products/pyr-41.html

>  <CAS Number> (830)
418805-02-4

>  <ALogP> (830)
1.87

>  <HBA_Count> (830)
5

>  <HBD_Count> (830)
1

>  <Num_RotatableBonds> (830)
6

>  <Name> (830)
PYR 41.cdx

$$$$
Bromosporine.cdx
csChFnd80/10201610082D

 28 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (831)
1532

>  <Formula> (831)
C17H20N6O4S

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404.4435

>  <Item Name> (831)
Bromosporine

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>  <Synonyms> (831)
N/A

>  <Target> (831)
Epigenetic Reader Domain

>  <Form> (831)
Free Base

>  <URL> (831)
http://www.selleckchem.com/products/bromosporine.html

>  <ALogP> (831)
1.57

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>  <HBD_Count> (831)
2

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6

>  <Name> (831)
Bromosporine.cdx

$$$$
NSC 405020.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (832)
1554

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C12H15Cl2NO

>  <MolWeight> (832)
260.1596

>  <Item Name> (832)
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>  <Catalog Number> (832)
S8072

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STK029746

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MMP

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Free Base

>  <URL> (832)
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>  <CAS Number> (832)
7497-07-6

>  <ALogP> (832)
4.073

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1

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1

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NSC 405020.cdx

$$$$
AZD1080.cdx
csChFnd80/10201610082D

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SphK-I2, Sphingosine Kinase Inhibitor 2

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S1P Receptor

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Bcl-2

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65673-63-4

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HA14-1.cdx

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N/A

>  <Target> (840)
p38 MAPK

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Free Base

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VX-745.cdx

$$$$
untitled.cdx
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>  <Item Name> (841)
Triciribine (Triciribine phosphate)

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Akt

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untitled.cdx

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AZD 1480.cdx

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ATPase

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brefeldin A.cdx

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Liver X Receptor

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TRAIL-inducing Compound 10

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Akt

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Free Base

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http://www.selleckchem.com/products/tic10.html

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41276-02-2

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2

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0

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TIC10.cdx

$$$$
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csChFnd80/10201610082D

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GSK525762, GSK525762A

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Epigenetic Reader Domain

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Free Base

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http://www.selleckchem.com/products/i-bet-762.html

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GSK525762 (I-BET-762).cdx

$$$$
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csChFnd80/10201610082D

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GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

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GSK-3

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Free Base

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667463-62-9

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BIO (6-bromoindirubin-3-oxime).cdx

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/10201610082D

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TGF-beta/Smad

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446859-33-2

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RepSox (E-616452, SJN 2511).cdx

$$$$
RGFP966.cdx
csChFnd80/10201610082D

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N/A

>  <Target> (851)
HDAC

>  <Form> (851)
Free Base

>  <URL> (851)
http://www.selleckchem.com/products/rgfp966.html

>  <CAS Number> (851)
1396841-57-8

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3.242

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2

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2

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6

>  <Name> (851)
RGFP966.cdx

$$$$
Ferrostatin-1 (Fer-1).cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (852)
1600

>  <Formula> (852)
C15H22N2O2

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262.34738

>  <Item Name> (852)
Ferrostatin-1 (Fer-1)

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S7243

>  <Synonyms> (852)
N/A

>  <Target> (852)
Ferroptosis

>  <Form> (852)
Free Base

>  <URL> (852)
http://www.selleckchem.com/products/ferrostatin-1-fer-1.html

>  <CAS Number> (852)
347174-05-4

>  <ALogP> (852)
2.954

>  <HBA_Count> (852)
2

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2

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5

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Ferrostatin-1 (Fer-1).cdx

$$$$
AZD2858.cdx
csChFnd80/10201610082D

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1601

>  <Formula> (853)
C21H23N7O3S

>  <MolWeight> (853)
453.51742

>  <Item Name> (853)
AZD2858

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S7253

>  <Synonyms> (853)
N/A

>  <Target> (853)
GSK-3

>  <Form> (853)
Free Base

>  <URL> (853)
http://www.selleckchem.com/products/azd2858.html

>  <CAS Number> (853)
486424-20-8

>  <ALogP> (853)
0.405

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6

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2

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5

>  <Name> (853)
AZD2858.cdx

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (854)
1602

>  <Formula> (854)
C15H14O3

>  <MolWeight> (854)
242.26986

>  <Item Name> (854)
Beta-Lapachone

>  <Catalog Number> (854)
S7261

>  <Synonyms> (854)
¦Â-Lapachone, ARQ-501

>  <Target> (854)
Topoisomerase

>  <Form> (854)
Free Base

>  <URL> (854)
http://www.selleckchem.com/products/beta-lapachone.html

>  <CAS Number> (854)
4707-32-8

>  <ALogP> (854)
2.509

>  <HBA_Count> (854)
3

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0

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0

>  <Name> (854)
¦Â-Lapachone (ARQ-501).cdx

$$$$
ZM39923 HCl.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (855)
1603

>  <Formula> (855)
C23H26ClNO

>  <MolWeight> (855)
367.91164

>  <Item Name> (855)
ZM 39923 HCl

>  <Catalog Number> (855)
S8004

>  <Synonyms> (855)
N/A

>  <Target> (855)
JAK

>  <Form> (855)
HCl

>  <URL> (855)
http://www.selleckchem.com/products/zm-39923-hcl.html

>  <CAS Number> (855)
1021868-92-7

>  <ALogP> (855)
5.424

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1

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0

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>  <Name> (855)
ZM39923 HCl.cdx

$$$$
dynasore .cdx
csChFnd80/10201610082D

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Dynamin

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Free Base

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304448-55-3

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dynasore .cdx

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PluriSIn #1 (NSC 14613)

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S8076

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N/A

>  <Target> (857)
Dehydrogenase

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Free Base

>  <URL> (857)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

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91396-88-2

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1.486

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2

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2

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PluriSln 1(NSC 14613).cdx

$$$$
SGC 0946.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (858)
1606

>  <Formula> (858)
C28H40BrN7O4

>  <MolWeight> (858)
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>  <Item Name> (858)
SGC 0946

>  <Catalog Number> (858)
S7079

>  <Synonyms> (858)
N/A

>  <Target> (858)
Histone Methyltransferase

>  <Form> (858)
Free Base

>  <URL> (858)
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>  <ALogP> (858)
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SGC 0946.cdx

$$$$
Erastin.cdx
csChFnd80/10201610082D

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1607

>  <Formula> (859)
C30H31ClN4O4

>  <MolWeight> (859)
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>  <Item Name> (859)
Erastin

>  <Catalog Number> (859)
S7242

>  <Synonyms> (859)
N/A

>  <Target> (859)
Ferroptosis

>  <Form> (859)
Free Base

>  <URL> (859)
http://www.selleckchem.com/products/erastin.html

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571203-78-6

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>  <Name> (859)
Erastin.cdx

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p53

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64984-31-2

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Pifithrin-¦Ì.cdx

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    3.1249    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20  8  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 20 19  2  0  0  0  0
  8 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (861)
1611

>  <Formula> (861)
C15H17FN6O2S

>  <MolWeight> (861)
364.3978832

>  <Item Name> (861)
CZC24832

>  <Catalog Number> (861)
S7018

>  <Synonyms> (861)
N/A

>  <Target> (861)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (861)
Free Base

>  <URL> (861)
http://www.selleckchem.com/products/czc24832.html

>  <CAS Number> (861)
1159824-67-5

>  <ALogP> (861)
0.815

>  <HBA_Count> (861)
5

>  <HBD_Count> (861)
2

>  <Num_RotatableBonds> (861)
4

>  <Name> (861)
CZC24832.cdx

$$$$
SGI-1027.cdx
csChFnd80/10201610082D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
>  <Mol_ID> (862)
1612

>  <Formula> (862)
C27H23N7O

>  <MolWeight> (862)
461.51782

>  <Item Name> (862)
SGI-1027

>  <Catalog Number> (862)
S7276

>  <Synonyms> (862)
DNA Methyltransferase Inhibitor II

>  <Target> (862)
DNA Methyltransferase

>  <Form> (862)
Free Base

>  <URL> (862)
http://www.selleckchem.com/products/sgi-1027.html

>  <CAS Number> (862)
1020149-73-8

>  <ALogP> (862)
4.718

>  <HBA_Count> (862)
4

>  <HBD_Count> (862)
4

>  <Num_RotatableBonds> (862)
6

>  <Name> (862)
SGI-1027.cdx

$$$$
ETP-46464.cdx
csChFnd80/10201610082D

 36 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 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
    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    3.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874    1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
  3 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
 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  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  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  3  0  0  0  0
 12 36  2  0  0  0  0
M  END
>  <Mol_ID> (863)
1614

>  <Formula> (863)
C30H22N4O2

>  <MolWeight> (863)
470.52128

>  <Item Name> (863)
ETP-46464

>  <Catalog Number> (863)
S8050

>  <Synonyms> (863)
N/A

>  <Target> (863)
mTOR

>  <Form> (863)
Free Base

>  <URL> (863)
http://www.selleckchem.com/products/etp-46464.html

>  <CAS Number> (863)
1345675-02-6

>  <ALogP> (863)
5.813

>  <HBA_Count> (863)
4

>  <HBD_Count> (863)
0

>  <Num_RotatableBonds> (863)
3

>  <Name> (863)
ETP-46464.cdx

$$$$
Golgicide A.cdx
csChFnd80/10201610082D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3583    3.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    5.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 12 22  1  1  0  0  0
 11 23  1  1  0  0  0
M  END
>  <Mol_ID> (864)
1615

>  <Formula> (864)
C17H14F2N2

>  <MolWeight> (864)
284.3032664

>  <Item Name> (864)
Golgicide A

>  <Catalog Number> (864)
S7266

>  <Synonyms> (864)
N/A

>  <Target> (864)
ATPase

>  <Form> (864)
Free Base

>  <URL> (864)
http://www.selleckchem.com/products/golgicide-a.html

>  <CAS Number> (864)
1139889-93-2

>  <ALogP> (864)
3.253

>  <HBA_Count> (864)
1

>  <HBD_Count> (864)
1

>  <Num_RotatableBonds> (864)
1

>  <Name> (864)
Golgicide A.cdx

$$$$
XL388.cdx
csChFnd80/10201610082D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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csChFnd80/10201610082D

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csChFnd80/10201610082D

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Reverse Transcriptase

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Emtricitabine.cdx

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csChFnd80/10201610082D

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Histone Methyltransferase

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1717

>  <Formula> (888)
C15H10Cl2N2O2S

>  <MolWeight> (888)
353.2231

>  <Item Name> (888)
Mdivi-1

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S7162

>  <Synonyms> (888)
N/A

>  <Target> (888)
Dynamin

>  <Form> (888)
Free Base

>  <URL> (888)
http://www.selleckchem.com/products/mdivi-1.html

>  <CAS Number> (888)
338967-87-6

>  <ALogP> (888)
4.943

>  <HBA_Count> (888)
3

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0

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2

>  <Name> (888)
Mdivi-1.cdx

$$$$
MM-102.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (889)
1718

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C35H49F2N7O4

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MM-102

>  <Catalog Number> (889)
S7265

>  <Synonyms> (889)
HMTase Inhibitor IX

>  <Target> (889)
Histone Methyltransferase

>  <Form> (889)
Free Base

>  <URL> (889)
http://www.selleckchem.com/products/mm-102.html

>  <CAS Number> (889)
1417329-24-8

>  <ALogP> (889)
4.419

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4

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6

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17

>  <Name> (889)
MM-102.cdx

$$$$
Pacritinib (SB1518).cdx
csChFnd80/10201610082D

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M  END
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1719

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C28H32N4O3

>  <MolWeight> (890)
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>  <Item Name> (890)
Pacritinib (SB1518)

>  <Catalog Number> (890)
S8057

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N/A

>  <Target> (890)
JAK

>  <Form> (890)
Free Base

>  <URL> (890)
http://www.selleckchem.com/products/pacritinib-sb1518.html

>  <CAS Number> (890)
937272-79-2

>  <ALogP> (890)
4.547

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5

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>  <Name> (890)
Pacritinib (SB1518).cdx

$$$$
Rilpivirine.cdx
csChFnd80/10201610082D

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1720

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>  <Item Name> (891)
Rilpivirine

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S7303

>  <Synonyms> (891)
R278474, TMC278

>  <Target> (891)
Reverse Transcriptase

>  <Form> (891)
Free Base

>  <URL> (891)
http://www.selleckchem.com/products/rilpivirine.html

>  <CAS Number> (891)
500287-72-9

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Rilpivirine.cdx

$$$$
JSH-23.cdx
csChFnd80/10201610082D

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C16H20N2

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JSH-23

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S7351

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N/A

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NF-¦ÊB

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Free Base

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http://www.selleckchem.com/products/jsh-23.html

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749886-87-1

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0

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2

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5

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JSH-23.cdx

$$$$
Sorafenib.cdx
csChFnd80/10201610082D

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1722

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C21H16ClF3N4O3

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Sorafenib

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BAY 43-9006

>  <Target> (893)
Raf

>  <Form> (893)
Free Base

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6

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Sorafenib.cdx

$$$$
RG2833 (RGFP109).cdx
csChFnd80/10201610082D

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HDAC

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>  <Name> (894)
RG2833 (RGFP109).cdx

$$$$
PF-562271.cdx
csChFnd80/10201610082D

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PF-562271 HCl

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FAK

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HCl

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TG003.cdx
csChFnd80/10201610082D

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Caffeic acid phenethyl ester(CAPE)

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CAPE, Phenylethyl Caffeate

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NF-¦ÊB

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Free Base

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104594-70-9

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Caffeic acid phenethyl ester(CAPE).cdx

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LGK-974.cdx
csChFnd80/10201610082D

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Wnt/beta-catenin

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AZ20.cdx
csChFnd80/10201610082D

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ATM/ATR

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Free Base

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1233339-22-4

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AZ20.cdx

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CNX-774.cdx
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BTK

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Porcn Inhibitor III

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Wnt/beta-catenin

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Free Base

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http://www.selleckchem.com/products/iwp-l6.html

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Epigenetic Reader Domain

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Free Base

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SGC-CBP30.cdx

$$$$
VE-822.cdx
csChFnd80/10201610082D

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ATM/ATR

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Free Base

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VE-822.cdx

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LM-3228 AR-A014418.cdx

$$$$
LM-3151 K 02288.cdx
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Gamma-secretase

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313967-18-9

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S7440

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N/A

>  <Target> (913)
CDK

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1211441-98-3

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1751

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>  <Target> (914)
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>  <URL> (914)
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>  <CAS Number> (914)
1469924-27-3

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>  <Name> (914)
Atglistatin.cdx

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csChFnd80/10201610082D

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>  <Mol_ID> (915)
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C19H19N3O2

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N/A

>  <Target> (915)
PARP

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>  <URL> (915)
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>  <CAS Number> (915)
1445251-22-8

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>  <Name> (915)
LM-3229 ME 0328.cdx

$$$$
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Telotristat Etiprate

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TGF-beta/Smad

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C19H18ClN3O4

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CCT0129397

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HSP

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940289-57-6

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VER-49009.cdx

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GS-9973.cdx
csChFnd80/10201610082D

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1781

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Entospletinib (GS-9973)

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Syk

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GS-9973.cdx

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/10201610082D

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M  END
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1782

>  <Formula> (941)
C17H22Cl2N2O3S

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>  <Item Name> (941)
K-Ras(G12C) inhibitor 6

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N/A

>  <Target> (941)
Rho

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Free Base

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>  <CAS Number> (941)
No

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>  <Name> (941)
K-Ras(G12C) inhibitor 6.cdx

$$$$
DMH1.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (946)
1787

>  <Formula> (946)
C53H66N4O20

>  <MolWeight> (946)
1079.10594

>  <Item Name> (946)
Vinorelbine Tartrate

>  <Catalog Number> (946)
S4269

>  <Synonyms> (946)
N/A

>  <Target> (946)
Microtubule Associated

>  <Form> (946)
Salt

>  <URL> (946)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

>  <CAS Number> (946)
125317-39-7

>  <ALogP> (946)
-4

>  <HBA_Count> (946)
11

>  <HBD_Count> (946)
5

>  <Num_RotatableBonds> (946)
16

>  <Name> (946)
Vinorelbine tartrate.cdx

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (947)
1788

>  <Formula> (947)
C15H26N2O5

>  <MolWeight> (947)
314.37734

>  <Item Name> (947)
Loxistatin Acid (E-64C)

>  <Catalog Number> (947)
S7392

>  <Synonyms> (947)
NSC 694279, EP 475

>  <Target> (947)
Cysteine Protease

>  <Form> (947)
Free Base

>  <URL> (947)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

>  <CAS Number> (947)
76684-89-4

>  <ALogP> (947)
1.037

>  <HBA_Count> (947)
4

>  <HBD_Count> (947)
2

>  <Num_RotatableBonds> (947)
9

>  <Name> (947)
E-64c (Loxistatin Acid).cdx

$$$$
Trelagliptin.cdx
csChFnd80/10201610082D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  8  9  3  0  0  0  0
M  END
>  <Mol_ID> (948)
1789

>  <Formula> (948)
C18H20FN5O2

>  <MolWeight> (948)
357.3821032

>  <Item Name> (948)
Trelagliptin

>  <Catalog Number> (948)
S7513

>  <Synonyms> (948)
SYR-472

>  <Target> (948)
DPP-4

>  <Form> (948)
Free Base

>  <URL> (948)
http://www.selleckchem.com/products/trelagliptin.html

>  <CAS Number> (948)
865759-25-7

>  <ALogP> (948)
1.476

>  <HBA_Count> (948)
2

>  <HBD_Count> (948)
1

>  <Num_RotatableBonds> (948)
3

>  <Name> (948)
Trelagliptin.cdx

$$$$
PU-H71.cdx
csChFnd80/10201610082D

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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 14 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
M  END
>  <Mol_ID> (957)
1800

>  <Formula> (957)
C17H12N2O

>  <MolWeight> (957)
260.28998

>  <Item Name> (957)
PFK15

>  <Catalog Number> (957)
S7289

>  <Synonyms> (957)
PFK-015

>  <Target> (957)
Others

>  <Form> (957)
Free Base

>  <URL> (957)
http://www.selleckchem.com/products/pfk15.html

>  <CAS Number> (957)
4382-63-2

>  <ALogP> (957)
3.166

>  <HBA_Count> (957)
3

>  <HBD_Count> (957)
0

>  <Num_RotatableBonds> (957)
3

>  <Name> (957)
LM-3086.cdx

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/10201610082D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7028    4.6710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0028    5.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    7.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    5.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 21 25  1  6  0  0  0
 20 26  1  1  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (958)
1801

>  <Formula> (958)
C18H19N5O4S

>  <MolWeight> (958)
401.43956

>  <Item Name> (958)
Voreloxin (SNS-595)

>  <Catalog Number> (958)
S7518

>  <Synonyms> (958)
Vosaroxin

>  <Target> (958)
Topoisomerase

>  <Form> (958)
Free Base

>  <URL> (958)
http://www.selleckchem.com/products/voreloxin-sns-595.html

>  <CAS Number> (958)
175414-77-4

>  <ALogP> (958)
-1.52

>  <HBA_Count> (958)
5

>  <HBD_Count> (958)
1

>  <Num_RotatableBonds> (958)
5

>  <Name> (958)
Voreloxin  SNS-595.cdx

$$$$
Tenovin-6 HCl.cdx
csChFnd80/10201610082D

 33 33  0  0  0  0  0  0  0  0999 V2000
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5661    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9910    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4159    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6283    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0532    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    7.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8528    1.3085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 26  1  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
  9 10  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (959)
1802

>  <Formula> (959)
C25H35ClN4O2S

>  <MolWeight> (959)
491.089

>  <Item Name> (959)
Tenovin-6

>  <Catalog Number> (959)
S4900

>  <Synonyms> (959)
N/A

>  <Target> (959)
p53

>  <Form> (959)
HCl salt

>  <URL> (959)
http://www.selleckchem.com/products/tenovin-6.html

>  <CAS Number> (959)
1011557-82-6

>  <ALogP> (959)
5.7

>  <HBA_Count> (959)
2

>  <HBD_Count> (959)
3

>  <Num_RotatableBonds> (959)
11

>  <Name> (959)
Tenovin-6 HCl.cdx

$$$$
HS-173.cdx
csChFnd80/10201610082D

 30 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 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
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    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 S   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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
 10 11  2  0  0  0  0
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 14  9  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (960)
1804

>  <Formula> (960)
C21H18N4O4S

>  <MolWeight> (960)
422.45702

>  <Item Name> (960)
HS-173

>  <Catalog Number> (960)
S7356

>  <Synonyms> (960)
N/A

>  <Target> (960)
PI3K

>  <Form> (960)
Free Base

>  <URL> (960)
http://www.selleckchem.com/products/hs-173.html

>  <CAS Number> (960)
1276110-06-5

>  <ALogP> (960)
2.058

>  <HBA_Count> (960)
6

>  <HBD_Count> (960)
1

>  <Num_RotatableBonds> (960)
7

>  <Name> (960)
HS-173.cdx

$$$$
GSK923295.cdx
csChFnd80/10201610082D

 42 45  0  0  0  0  0  0  0  0999 V2000
    7.6858    2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4801    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Free Base

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INH6.cdx

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C34H37N5O4

>  <MolWeight> (989)
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>  <Target> (989)
BTK

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Free Base

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910232-84-7

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5

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CGI1746 .cdx

$$$$
PI-1840.cdx
csChFnd80/10201610082D

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1836

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C22H26N4O3

>  <MolWeight> (990)
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PI-1840

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S7462

>  <Synonyms> (990)
N/A

>  <Target> (990)
Proteasome

>  <Form> (990)
Free Base

>  <URL> (990)
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>  <CAS Number> (990)
1401223-22-0

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6

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PI-1840.cdx

$$$$
(-)-p-Bromotetramisole oxalate.cdx
csChFnd80/10201610082D

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1837

>  <Formula> (991)
C13H13BrN2O4S

>  <MolWeight> (991)
373.22232

>  <Item Name> (991)
(-)-p-Bromotetramisole Oxalate

>  <Catalog Number> (991)
S7383

>  <Synonyms> (991)
L-p-Bromotetramisole Oxalate

>  <Target> (991)
Others

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Free Base

>  <URL> (991)
http://www.selleckchem.com/products/--p-Bromotetramisole-Oxalate.html

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62284-79-1

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(-)-p-Bromotetramisole oxalate.cdx

$$$$
AEBSF hydrochloride .cdx
csChFnd80/10201610082D

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1838

>  <Formula> (992)
C8H11ClFNO2S

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AEBSF HCl

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>  <Synonyms> (992)
N/A

>  <Target> (992)
Serine Protease

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Salt

>  <URL> (992)
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30827-99-7

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>  <Name> (992)
AEBSF hydrochloride .cdx

$$$$
MALT1 inhibitor.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (993)
1839

>  <Formula> (993)
C19H17Cl3N4O3

>  <MolWeight> (993)
455.72228

>  <Item Name> (993)
MI-2 (MALT1 inhibitor)

>  <Catalog Number> (993)
S7429

>  <Synonyms> (993)
N/A

>  <Target> (993)
Others

>  <Form> (993)
Free Base

>  <URL> (993)
http://www.selleckchem.com/products/mi-2-malt1-inhibitor.html

>  <CAS Number> (993)
1047953-91-2

>  <ALogP> (993)
4.653

>  <HBA_Count> (993)
5

>  <HBD_Count> (993)
1

>  <Num_RotatableBonds> (993)
8

>  <Name> (993)
MALT1 inhibitor.cdx

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/10201610082D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (994)
1840

>  <Formula> (994)
C19H20F3IN2O5S

>  <MolWeight> (994)
572.3371796

>  <Item Name> (994)
Refametinib (RDEA119, Bay 86-9766)

>  <Catalog Number> (994)
S1089

>  <Synonyms> (994)
BAY 869766

>  <Target> (994)
MEK

>  <Form> (994)
Free Base

>  <URL> (994)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

>  <CAS Number> (994)
923032-37-5

>  <ALogP> (994)
2.827

>  <HBA_Count> (994)
3

>  <HBD_Count> (994)
4

>  <Num_RotatableBonds> (994)
9

>  <Name> (994)
Refametinib (RDEA119, Bay 86-9766) .cdx

$$$$
TAPI-1.cdx
csChFnd80/10201610082D

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (995)
1841

>  <Formula> (995)
C26H37N5O5

>  <MolWeight> (995)
499.60248

>  <Item Name> (995)
TAPI-1

>  <Catalog Number> (995)
S7434

>  <Synonyms> (995)
N/A

>  <Target> (995)
Others

>  <Form> (995)
Free Base

>  <URL> (995)
http://www.selleckchem.com/products/tapi-1.html

>  <CAS Number> (995)
171235-71-5

>  <ALogP> (995)
0.954

>  <HBA_Count> (995)
4

>  <HBD_Count> (995)
5

>  <Num_RotatableBonds> (995)
13

>  <Name> (995)
TAPI-1.cdx

$$$$
PF-3758309.cdx
csChFnd80/10201610082D

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  9 31  1  6  0  0  0
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 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,008)
1859

>  <Formula> (1,008)
C21H22Cl2N2O8

>  <MolWeight> (1,008)
501.31398

>  <Item Name> (1,008)
Demeclocycline HCl

>  <Catalog Number> (1,008)
S4279

>  <Synonyms> (1,008)
N/A

>  <Target> (1,008)
Others

>  <Form> (1,008)
Salt

>  <URL> (1,008)
http://www.selleckchem.com/products/demeclocycline-hci.html

>  <CAS Number> (1,008)
64-73-3

>  <ALogP> (1,008)
-0.053

>  <HBA_Count> (1,008)
3

>  <HBD_Count> (1,008)
5

>  <Num_RotatableBonds> (1,008)
2

>  <Name> (1,008)
Demeclocycline hydrochloride.cdx

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/10201610082D

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M  CFW  17 B_NG_STER 2
M  END
>  <Mol_ID> (1,009)
1860

>  <Formula> (1,009)
C20H22ClN

>  <MolWeight> (1,009)
311.84838

>  <Item Name> (1,009)
Cyclobenzaprine HCl

>  <Catalog Number> (1,009)
S4283

>  <Synonyms> (1,009)
N/A

>  <Target> (1,009)
Others

>  <Form> (1,009)
Salt

>  <URL> (1,009)
http://www.selleckchem.com/products/cyclobenzaprine-hci.html

>  <CAS Number> (1,009)
6202-23-9

>  <ALogP> (1,009)
4.709

>  <HBA_Count> (1,009)
0

>  <HBD_Count> (1,009)
0

>  <Num_RotatableBonds> (1,009)
3

>  <Name> (1,009)
Cyclobenzaprine HCl.cdx

$$$$
SB-3CT.cdx
csChFnd80/10201610082D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,010)
1861

>  <Formula> (1,010)
C15H14O3S2

>  <MolWeight> (1,010)
306.39986

>  <Item Name> (1,010)
SB-3CT

>  <Catalog Number> (1,010)
S7430

>  <Synonyms> (1,010)
N/A

>  <Target> (1,010)
MMP

>  <Form> (1,010)
Free Base

>  <URL> (1,010)
http://www.selleckchem.com/products/sb-3ct.html

>  <CAS Number> (1,010)
292605-14-2

>  <ALogP> (1,010)
3.377

>  <HBA_Count> (1,010)
3

>  <HBD_Count> (1,010)
0

>  <Num_RotatableBonds> (1,010)
5

>  <Name> (1,010)
SB-3CT.cdx

$$$$
Anidulafungin.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,011)
1862

>  <Formula> (1,011)
C58H73N7O17

>  <MolWeight> (1,011)
1140.23692

>  <Item Name> (1,011)
Anidulafungin (LY303366)

>  <Catalog Number> (1,011)
S4286

>  <Synonyms> (1,011)
N/A

>  <Target> (1,011)
Others

>  <Form> (1,011)
Free Base

>  <URL> (1,011)
http://www.selleckchem.com/products/anidulafungin-ly303366.html

>  <CAS Number> (1,011)
166663-25-8

>  <ALogP> (1,011)
-0.358

>  <HBA_Count> (1,011)
8

>  <HBD_Count> (1,011)
14

>  <Num_RotatableBonds> (1,011)
14

>  <Name> (1,011)
Anidulafungin.cdx

$$$$
Chloroambucil.cdx
csChFnd80/10201610082D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0  0  0  0
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M  END
>  <Mol_ID> (1,012)
1863

>  <Formula> (1,012)
C14H19Cl2NO2

>  <MolWeight> (1,012)
304.21216

>  <Item Name> (1,012)
Chloroambucil

>  <Catalog Number> (1,012)
S4288

>  <Synonyms> (1,012)
Chlorambucil

>  <Target> (1,012)
DNA/RNA Synthesis

>  <Form> (1,012)
Free Base

>  <URL> (1,012)
http://www.selleckchem.com/products/chloroambucil.html

>  <CAS Number> (1,012)
305-03-3

>  <ALogP> (1,012)
3.899

>  <HBA_Count> (1,012)
1

>  <HBD_Count> (1,012)
0

>  <Num_RotatableBonds> (1,012)
9

>  <Name> (1,012)
Chloroambucil.cdx

$$$$
Bambuterol HCl.cdx
csChFnd80/10201610082D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,013)
1864

>  <Formula> (1,013)
C18H30ClN3O5

>  <MolWeight> (1,013)
403.9009

>  <Item Name> (1,013)
Bambuterol HCl

>  <Catalog Number> (1,013)
S4277

>  <Synonyms> (1,013)
N/A

>  <Target> (1,013)
Adrenergic Receptor

>  <Form> (1,013)
Salt

>  <URL> (1,013)
http://www.selleckchem.com/products/bambuterol-hci.html

>  <CAS Number> (1,013)
81732-46-9

>  <ALogP> (1,013)
2.109

>  <HBA_Count> (1,013)
4

>  <HBD_Count> (1,013)
2

>  <Num_RotatableBonds> (1,013)
8

>  <Name> (1,013)
Bambuterol HCl.cdx

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/10201610082D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,014)
1865

>  <Formula> (1,014)
C16H21ClIN3O4S

>  <MolWeight> (1,014)
513.77811

>  <Item Name> (1,014)
K-Ras(G12C) inhibitor 9

>  <Catalog Number> (1,014)
S7332

>  <Synonyms> (1,014)
N/A

>  <Target> (1,014)
Rho

>  <Form> (1,014)
Free Base

>  <URL> (1,014)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

>  <CAS Number> (1,014)
1469337-91-4

>  <ALogP> (1,014)
1.17

>  <HBA_Count> (1,014)
4

>  <HBD_Count> (1,014)
2

>  <Num_RotatableBonds> (1,014)
7

>  <Name> (1,014)
K-Ras(G12C) inhibitor 9.cdx

$$$$
SH-4-54.cdx
csChFnd80/10201610082D

 42 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,015)
1866

>  <Formula> (1,015)
C29H27F5N2O5S

>  <MolWeight> (1,015)
610.592096

>  <Item Name> (1,015)
SH-4-54

>  <Catalog Number> (1,015)
S7337

>  <Synonyms> (1,015)
N/A

>  <Target> (1,015)
STAT

>  <Form> (1,015)
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M  END
>  <Mol_ID> (1,023)
1877

>  <Formula> (1,023)
C23H34N3Na2O10P

>  <MolWeight> (1,023)
589.483461

>  <Item Name> (1,023)
Phosphoramidon Disodium Salt

>  <Catalog Number> (1,023)
S7382

>  <Synonyms> (1,023)
N/A

>  <Target> (1,023)
Others

>  <Form> (1,023)
Salt

>  <URL> (1,023)
http://www.selleckchem.com/products/phosphoramidon-disodium-salt.html

>  <CAS Number> (1,023)
164204-38-0

>  <ALogP> (1,023)
0.472

>  <HBA_Count> (1,023)
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>  <Name> (1,023)
Phosphoramidon disodium salt.cdx

$$$$
Digoxin .cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,024)
1878

>  <Formula> (1,024)
C41H64O14

>  <MolWeight> (1,024)
780.93846

>  <Item Name> (1,024)
Digoxin

>  <Catalog Number> (1,024)
S4290

>  <Synonyms> (1,024)
N/A

>  <Target> (1,024)
Sodium Channel

>  <Form> (1,024)
Free Base

>  <URL> (1,024)
http://www.selleckchem.com/products/digoxin.html

>  <CAS Number> (1,024)
20830-75-5

>  <ALogP> (1,024)
1.999

>  <HBA_Count> (1,024)
8

>  <HBD_Count> (1,024)
5

>  <Num_RotatableBonds> (1,024)
7

>  <Name> (1,024)
Digoxin .cdx

$$$$
Dicoumarol.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,025)
1879

>  <Formula> (1,025)
C19H12O6

>  <MolWeight> (1,025)
336.29498

>  <Item Name> (1,025)
Dicoumarol

>  <Catalog Number> (1,025)
S4299

>  <Synonyms> (1,025)
Dicumarol

>  <Target> (1,025)
Others

>  <Form> (1,025)
Free Base

>  <URL> (1,025)
http://www.selleckchem.com/products/dicoumarol.html

>  <CAS Number> (1,025)
66-76-2

>  <ALogP> (1,025)
2.789

>  <HBA_Count> (1,025)
4

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2

>  <Num_RotatableBonds> (1,025)
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>  <Name> (1,025)
Dicoumarol.cdx

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/10201610082D

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csChFnd80/10201610082D

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csChFnd80/10201610082D

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csChFnd80/10201610082D

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 11  7  1  0  0  0  0
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 19 20  2  0  0  0  0
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M  END
>  <Mol_ID> (1,030)
1885

>  <Formula> (1,030)
C15H13N3OS2

>  <MolWeight> (1,030)
315.41322

>  <Item Name> (1,030)
Optovin

>  <Catalog Number> (1,030)
S8073

>  <Synonyms> (1,030)
N/A

>  <Target> (1,030)
Others

>  <Form> (1,030)
Free Base

>  <URL> (1,030)
http://www.selleckchem.com/products/optovin.html

>  <CAS Number> (1,030)
348575-88-2

>  <ALogP> (1,030)
2.858

>  <HBA_Count> (1,030)
2

>  <HBD_Count> (1,030)
1

>  <Num_RotatableBonds> (1,030)
2

>  <Name> (1,030)
Optovin.cdx

$$$$
Meclofenamate sodium.cdx
csChFnd80/10201610082D

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    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,031)
1886

>  <Formula> (1,031)
C14H10Cl2NNaO2

>  <MolWeight> (1,031)
318.13047

>  <Item Name> (1,031)
Meclofenamate sodium

>  <Catalog Number> (1,031)
S4295

>  <Synonyms> (1,031)
N/A

>  <Target> (1,031)
COX

>  <Form> (1,031)
Free Base

>  <URL> (1,031)
http://www.selleckchem.com/products/meclofenamate-sodium.html

>  <CAS Number> (1,031)
6385-02-0

>  <ALogP> (1,031)
4.915

>  <HBA_Count> (1,031)
2

>  <HBD_Count> (1,031)
1

>  <Num_RotatableBonds> (1,031)
4

>  <Name> (1,031)
Meclofenamate sodium.cdx

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/10201610082D

 28 29  0  0  0  0  0  0  0  0999 V2000
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 11  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,032)
1887

>  <Formula> (1,032)
C17H17ClF6N2O

>  <MolWeight> (1,032)
414.7730992

>  <Item Name> (1,032)
Mefloquine HCl

>  <Catalog Number> (1,032)
S4420

>  <Synonyms> (1,032)
N/A

>  <Target> (1,032)
Others

>  <Form> (1,032)
Salt

>  <URL> (1,032)
http://www.selleckchem.com/products/mefloquine-hcl.html

>  <CAS Number> (1,032)
51773-92-3

>  <ALogP> (1,032)
4.684

>  <HBA_Count> (1,032)
1

>  <HBD_Count> (1,032)
2

>  <Num_RotatableBonds> (1,032)
4

>  <Name> (1,032)
Mefloquine hydrochloride.cdx

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,033)
1888

>  <Formula> (1,033)
C20H18FN5O2

>  <MolWeight> (1,033)
379.3876232

>  <Item Name> (1,033)
HSP990 (NVP-HSP990)

>  <Catalog Number> (1,033)
S7097

>  <Synonyms> (1,033)
N/A

>  <Target> (1,033)
HSP (e.g. HSP90)

>  <Form> (1,033)
Free Base

>  <URL> (1,033)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

>  <CAS Number> (1,033)
934343-74-5

>  <ALogP> (1,033)
2.669

>  <HBA_Count> (1,033)
5

>  <HBD_Count> (1,033)
2

>  <Num_RotatableBonds> (1,033)
3

>  <Name> (1,033)
NVP-HSP990(HSP990) .cdx

$$$$
3-deazaneplanocin A (DZNeP).cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,034)
1889

>  <Formula> (1,034)
C12H15ClN4O3

>  <MolWeight> (1,034)
298.7255

>  <Item Name> (1,034)
3-deazaneplanocin A (DZNeP) HCl

>  <Catalog Number> (1,034)
S7120

>  <Synonyms> (1,034)
N/A

>  <Target> (1,034)
Histone Methyltransferase

>  <Form> (1,034)
Free Base

>  <URL> (1,034)
http://www.selleckchem.com/products/3-deazaneplanocin-a-dznep.html

>  <CAS Number> (1,034)
120964-45-6

>  <ALogP> (1,034)
-0.776

>  <HBA_Count> (1,034)
2

>  <HBD_Count> (1,034)
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>  <Num_RotatableBonds> (1,034)
2

>  <Name> (1,034)
3-deazaneplanocin A (DZNeP).cdx

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/10201610082D

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>  <MolWeight> (1,035)
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>  <Item Name> (1,035)
Aliskiren Hemifumarate

>  <Catalog Number> (1,035)
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>  <Synonyms> (1,035)
N/A

>  <Target> (1,035)
RAAS

>  <Form> (1,035)
Free Base

>  <URL> (1,035)
http://www.selleckchem.com/products/Aliskiren-hemifumarate.html

>  <CAS Number> (1,035)
173334-58-2

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>  <Name> (1,035)
Aliskiren hemifumarate.cdx

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,036)
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N/A

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EGFR

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>  <URL> (1,036)
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BIBW2992 (Afatinib).cdx

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/10201610082D

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    9.6869    4.9535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.9535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    4.2559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    3.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3216    3.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    2.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 12 27  1  1  0  0  0
  9 28  1  1  0  0  0
 17 29  1  1  0  0  0
 24 30  1  0  0  0  0
 16 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,037)
1897

>  <Formula> (1,037)
C22H26ClF2NO4

>  <MolWeight> (1,037)
441.8959464

>  <Item Name> (1,037)
Nebivolol

>  <Catalog Number> (1,037)
S1549

>  <Synonyms> (1,037)
N/A

>  <Target> (1,037)
Adrenergic Receptor

>  <Form> (1,037)
Free Base

>  <URL> (1,037)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

>  <CAS Number> (1,037)
152520-56-4

>  <ALogP> (1,037)
3.939

>  <HBA_Count> (1,037)
2

>  <HBD_Count> (1,037)
3

>  <Num_RotatableBonds> (1,037)
6

>  <Name> (1,037)
Nebivolol HCl (R-067555).cdx

$$$$
Ouabain Octahydrate.cdx
csChFnd80/10201610082D

 51 48  0  0  0  0  0  0  0  0999 V2000
    9.0948    4.5316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2785    5.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0574    3.1348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8996    5.1899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0596    5.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579    4.4833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2516    6.5794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2458    2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8430    2.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137    4.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6822    5.1751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4516    3.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5223    7.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399    3.1278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7160    6.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0453    4.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8118    3.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0783    6.9892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8824    5.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5452    8.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7288    9.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9292    8.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596   10.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9486   10.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0860   10.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2912    3.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5729    6.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053    5.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7019    7.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0428    1.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480    2.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    2.4588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4696    1.2335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5623    3.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702    1.2753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1313    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361    3.7027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3893    2.4973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3014    0.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    4.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8307    6.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0405    7.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4949   31.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7470   31.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6210   21.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8731   21.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.3689   21.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9991   31.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6714   12.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9235   12.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2 26  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 30  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 28  1  1  0  0  0
  4 10  1  0  0  0  0
  6 27  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 13 15  1  0  0  0  0
 14 31  1  1  0  0  0
 15 18  1  0  0  0  0
 15 29  1  1  0  0  0
 16 19  1  0  0  0  0
 18 20  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  1  0  0  0
 33 36  1  6  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  6  0  0  0
 37 38  1  0  0  0  0
 38 41  1  1  0  0  0
  5 42  1  0  0  0  0
  7 43  1  6  0  0  0
 10 14  1  0  0  0  0
 35 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,038)
1898

>  <Formula> (1,038)
C29H60O20

>  <MolWeight> (1,038)
728.7747

>  <Item Name> (1,038)
Ouabain

>  <Catalog Number> (1,038)
S4016

>  <Synonyms> (1,038)
N/A

>  <Target> (1,038)
Sodium Channel

>  <Form> (1,038)
Free Base

>  <URL> (1,038)
http://www.selleckchem.com/products/ouabain.html

>  <CAS Number> (1,038)
630-60-4

>  <ALogP> (1,038)
-3.829

>  <HBA_Count> (1,038)
4

>  <HBD_Count> (1,038)
6

>  <Num_RotatableBonds> (1,038)
4

>  <Name> (1,038)
Ouabain Octahydrate.cdx

$$$$
Rosuvastatin calcium.cdx
csChFnd80/10201610082D

 67 68  0  0  0  0  0  0  0  0999 V2000
    2.6124    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4706    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4706    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6831    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8955    7.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1079    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3204    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5328    7.0146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3204    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9039    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8955    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1039    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1039    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6706    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6706    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0997    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6748    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2457    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2457    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0333    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8208    7.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6084    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3960    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4581    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.5288    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.9163    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7163    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2415    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0248    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2415    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8124    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8208    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9160    7.7341    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 10 11  2  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  0  0  0  0
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Ruxolitinib (INCB018424)

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N/A

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JAK

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>  <URL> (1,040)
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R-Ruxolitinib.cdx

$$$$
Temsirolimus.cdx
csChFnd80/10201610082D

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Temsirolimus.cdx

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/10201610082D

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csChFnd80/10201610082D

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IAP

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1005342-46-0

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LCL161.cdx

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/10201610082D

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1915

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C15H17ClIN3O3

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N/A

>  <Target> (1,052)
Rho

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Free Base

>  <URL> (1,052)
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1469337-95-8

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K-Ras(G12C) inhibitor 12.cdx

$$$$
Tasquinimod .cdx
csChFnd80/10201610082D

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C20H17F3N2O4

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HDAC

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Tasquinimod .cdx

$$$$
AGK 2.cdx
csChFnd80/10201610082D

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>  <URL> (1,054)
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AGK 2.cdx

$$$$
Anacardic Acid.cdx
csChFnd80/10201610082D

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M  END
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1918

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C22H36O3

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Anacardic Acid

>  <Catalog Number> (1,055)
S7582

>  <Synonyms> (1,055)
6-pentadecylsalicylic Acid

>  <Target> (1,055)
Histone Acetyltransferase

>  <Form> (1,055)
Free Base

>  <URL> (1,055)
http://www.selleckchem.com/products/anacardic-acid.html

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16611-84-0

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Anacardic Acid.cdx

$$$$
GNF5837.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,056)
1921

>  <Formula> (1,056)
C28H21F4N5O2

>  <MolWeight> (1,056)
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>  <Item Name> (1,056)
GNF-5837

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S7519

>  <Synonyms> (1,056)
N/A

>  <Target> (1,056)
Trk receptor

>  <Form> (1,056)
Free Base

>  <URL> (1,056)
http://www.selleckchem.com/products/gnf-5837.html

>  <CAS Number> (1,056)
1033769-28-6

>  <ALogP> (1,056)
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5

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>  <Name> (1,056)
GNF5837.cdx

$$$$
PD128907.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,057)
1922

>  <Formula> (1,057)
C14H20ClNO3

>  <MolWeight> (1,057)
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>  <Item Name> (1,057)
PD128907 HCl

>  <Catalog Number> (1,057)
S2168

>  <Synonyms> (1,057)
PD128907

>  <Target> (1,057)
Dopamine Receptor

>  <Form> (1,057)
Salt

>  <URL> (1,057)
http://www.selleckchem.com/products/PD-128907.html

>  <CAS Number> (1,057)
112960-16-4

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1

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>  <Name> (1,057)
PD128907.cdx

$$$$
WS6 .cdx
csChFnd80/10201610082D

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TGF-beta/Smad

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EW-7197.cdx

$$$$
Tubacin.cdx
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HDAC

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Tubacin.cdx

$$$$
(R)-Nepicastat HCL(RS-25560-198).cdx
csChFnd80/10201610082D

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(R)-Nepicastat HCl

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RS-25560-198 HCl

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195881-94-8

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$$$$
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csChFnd80/10201610082D

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LM-3146 BAY 11-7085.cdx

$$$$
JNK Inhibitor IX.cdx
csChFnd80/10201610082D

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1945

>  <Formula> (1,076)
C20H16N2OS

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332.41884

>  <Item Name> (1,076)
JNK inhibitor IX

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S7508

>  <Synonyms> (1,076)
TCS JNK 5a

>  <Target> (1,076)
JNK

>  <Form> (1,076)
Free Base

>  <URL> (1,076)
http://www.selleckchem.com/products/jnk-inhibitor-ix.html

>  <CAS Number> (1,076)
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JNK Inhibitor IX.cdx

$$$$
Nutlin-3a.cdx
csChFnd80/10201610082D

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>  <Formula> (1,077)
C30H30Cl2N4O4

>  <MolWeight> (1,077)
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Nutlin-3a.cdx

$$$$
levobupivacaine hydrochloride.cdx
csChFnd80/10201610082D

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>  <Formula> (1,078)
C18H29ClN2O

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>  <Item Name> (1,078)
Levobupivacaine HCl

>  <Catalog Number> (1,078)
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N/A

>  <Target> (1,078)
Sodium Channel

>  <Form> (1,078)
Salt

>  <URL> (1,078)
http://www.selleckchem.com/products/lvobupivacaine-hcl.html

>  <CAS Number> (1,078)
27262-48-2

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levobupivacaine hydrochloride.cdx

$$$$
WS3.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,096)
1971

>  <Formula> (1,096)
C25H23N3O3

>  <MolWeight> (1,096)
413.46842

>  <Item Name> (1,096)
BRD4770

>  <Catalog Number> (1,096)
S7591

>  <Synonyms> (1,096)
N/A

>  <Target> (1,096)
Histone Methyltransferase

>  <Form> (1,096)
Free Base

>  <URL> (1,096)
http://www.selleckchem.com/products/brd4770.html

>  <CAS Number> (1,096)
1374601-40-7

>  <ALogP> (1,096)
5.094

>  <HBA_Count> (1,096)
4

>  <HBD_Count> (1,096)
1

>  <Num_RotatableBonds> (1,096)
8

>  <Name> (1,096)
BRD4770.cdx

$$$$
PX-478 2HCl.cdx
csChFnd80/10201610082D

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  7 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,097)
1972

>  <Formula> (1,097)
C13H20Cl4N2O3

>  <MolWeight> (1,097)
394.1215

>  <Item Name> (1,097)
PX-478 2HCl

>  <Catalog Number> (1,097)
S7612

>  <Synonyms> (1,097)
N/A

>  <Target> (1,097)
HIF

>  <Form> (1,097)
Salt

>  <URL> (1,097)
http://www.selleckchem.com/products/px-478-2hcl.html

>  <CAS Number> (1,097)
685898-44-6

>  <ALogP> (1,097)
-0.251

>  <HBA_Count> (1,097)
1

>  <HBD_Count> (1,097)
1

>  <Num_RotatableBonds> (1,097)
8

>  <Name> (1,097)
PX-478 2HCl.cdx

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,098)
1973

>  <Formula> (1,098)
C22H22O8

>  <MolWeight> (1,098)
414.40528

>  <Item Name> (1,098)
Picropodophyllin (PPP)

>  <Catalog Number> (1,098)
S7668

>  <Synonyms> (1,098)
AXL1717

>  <Target> (1,098)
IGF-1R

>  <Form> (1,098)
Free Base

>  <URL> (1,098)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

>  <CAS Number> (1,098)
477-47-4

>  <ALogP> (1,098)
2.111

>  <HBA_Count> (1,098)
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>  <HBD_Count> (1,098)
1

>  <Num_RotatableBonds> (1,098)
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>  <Name> (1,098)
S7668-Picropodophyllin (PPP).cdx

$$$$
YK-4-279.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,099)
1974

>  <Formula> (1,099)
C17H13Cl2NO4

>  <MolWeight> (1,099)
366.19542

>  <Item Name> (1,099)
YK-4-279

>  <Catalog Number> (1,099)
S7679

>  <Synonyms> (1,099)
N/A

>  <Target> (1,099)
DNA/RNA Synthesis

>  <Form> (1,099)
Free Base

>  <URL> (1,099)
http://www.selleckchem.com/products/yk-4-279.html

>  <CAS Number> (1,099)
1037184-44-3

>  <ALogP> (1,099)
2.946

>  <HBA_Count> (1,099)
3

>  <HBD_Count> (1,099)
1

>  <Num_RotatableBonds> (1,099)
4

>  <Name> (1,099)
YK-4-279.cdx

$$$$
U73122.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,105)
1982

>  <Formula> (1,105)
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>  <Target> (1,105)
FAK

>  <Form> (1,105)
Free Base

>  <URL> (1,105)
http://www.selleckchem.com/products/pf-431396.html

>  <CAS Number> (1,105)
717906-29-1

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>  <Name> (1,105)
PF-431396.cdx

$$$$
BMH-21.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,106)
1983

>  <Formula> (1,106)
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>  <Synonyms> (1,106)
N/A

>  <Target> (1,106)
DNA/RNA Synthesis

>  <Form> (1,106)
Free Base

>  <URL> (1,106)
http://www.selleckchem.com/products/bmh-21.html

>  <CAS Number> (1,106)
896705-16-1

>  <ALogP> (1,106)
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>  <HBD_Count> (1,106)
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>  <Name> (1,106)
BMH-21.cdx

$$$$
PND-1186 (VS-471).cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,107)
1984

>  <Formula> (1,107)
C25H26F3N5O3

>  <MolWeight> (1,107)
501.5008496

>  <Item Name> (1,107)
PND-1186 (VS-4718)

>  <Catalog Number> (1,107)
S7653

>  <Synonyms> (1,107)
SR-2156

>  <Target> (1,107)
FAK

>  <Form> (1,107)
Free Base

>  <URL> (1,107)
http://www.selleckchem.com/products/pnd-1186-vs-4718.html

>  <CAS Number> (1,107)
1061353-68-1

>  <ALogP> (1,107)
4.302

>  <HBA_Count> (1,107)
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>  <HBD_Count> (1,107)
3

>  <Num_RotatableBonds> (1,107)
8

>  <Name> (1,107)
PND-1186 (VS-471).cdx

$$$$
Defactinib.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,108)
1985

>  <Formula> (1,108)
C20H21F3N8O3S

>  <MolWeight> (1,108)
510.4927496

>  <Item Name> (1,108)
Defactinib (VS-6063, PF-04554878)

>  <Catalog Number> (1,108)
S7654

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>  <Target> (1,109)
Microtubule Associated

>  <Form> (1,109)
Free Base

>  <URL> (1,109)
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>  <CAS Number> (1,109)
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N/A

>  <Target> (1,110)
Epigenetic Reader Domain

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Free Base

>  <URL> (1,110)
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>  <CAS Number> (1,110)
1395084-25-9

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MS436.cdx

$$$$
GSK2578215A.cdx
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$$$$
HPOB.cdx
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$$$$
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csChFnd80/10201610082D

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EGFR

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>  <Target> (1,114)
Histone Demethylase

>  <Form> (1,114)
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>  <URL> (1,114)
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1992

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>  <Item Name> (1,115)
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5-HT Receptor

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$$$$
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Factor Xa

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>  <CAS Number> (1,116)
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HDAC

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GSK2830371.cdx
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1996

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Epigenetic Reader Domain

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OF-1.cdx

$$$$
PI-3065.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,121)
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>  <Formula> (1,121)
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>  <MolWeight> (1,121)
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>  <Item Name> (1,121)
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>  <Synonyms> (1,121)
N/A

>  <Target> (1,121)
PI3K

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>  <URL> (1,121)
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>  <CAS Number> (1,121)
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>  <ALogP> (1,121)
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PI-3065.cdx

$$$$
FTI 277 HCl.cdx
csChFnd80/10201610082D

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2000

>  <Formula> (1,122)
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N/A

>  <Target> (1,122)
Transferase

>  <Form> (1,122)
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>  <URL> (1,122)
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>  <CAS Number> (1,122)
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>  <Name> (1,122)
FTI 277 HCl.cdx

$$$$
GKT137831.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,123)
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>  <Formula> (1,123)
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>  <MolWeight> (1,123)
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>  <Item Name> (1,123)
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>  <Target> (1,123)
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>  <Form> (1,123)
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>  <URL> (1,123)
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>  <CAS Number> (1,123)
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>  <Name> (1,123)
GKT137831.cdx

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/10201610082D

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$$$$
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C17H10ClFN6

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csChFnd80/10201610082D

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A   27
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
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Histone Methyltransferase

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TGF-beta/Smad

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$$$$
Purvalanol A.cdx
csChFnd80/10201610082D

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>  <MolWeight> (1,166)
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S7793

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N/A

>  <Target> (1,166)
CDK

>  <Form> (1,166)
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Purvalanol A.cdx

$$$$
AZD2932.cdx
csChFnd80/10201610082D

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csChFnd80/10201610082D

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Marimastat (BB-25.cdx
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AT7519 HCl.cdx

$$$$
VER155008.cdx
csChFnd80/10201610082D

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ARRY-614.cdx
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ERK

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S4002.cdx

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C53H84NO14P

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Deforolimus (MK-8669)

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AP23573, MK-8669

>  <Target> (1,256)
mTOR

>  <Form> (1,256)
Free Base

>  <URL> (1,256)
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572924-54-0

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$$$$
Ticlopidine hydrochloride.cdx
csChFnd80/10201610082D

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>  <Formula> (1,257)
C14H15Cl2NS

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Ticlopidine hydrochloride

>  <Catalog Number> (1,257)
S1984

>  <Synonyms> (1,257)
N/A

>  <Target> (1,257)
P2 Receptor

>  <Form> (1,257)
Hydrochloride

>  <URL> (1,257)
http://www.selleckchem.com/products/ticlopidine-hydrochloride.html

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53885-35-1

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Ticlopidine hydrochloride.cdx

$$$$
Disodium Cromoglycate.cdx
csChFnd80/10201610082D

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C23H14Na2O11

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Disodium Cromoglycate

>  <Catalog Number> (1,258)
S1911

>  <Synonyms> (1,258)
Gynazole

>  <Target> (1,258)
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>  <Form> (1,258)
Sodium Salt

>  <URL> (1,258)
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Disodium Cromoglycate.cdx

$$$$
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csChFnd80/10201610082D

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>  <Formula> (1,259)
C8H15NO2

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Tranexamic acid (Transamin)

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Cyklokapron

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Free Base

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1

>  <HBD_Count> (1,259)
1

>  <Num_RotatableBonds> (1,259)
2

>  <Name> (1,259)
Tranexamic acid.cdx

$$$$
Flubendazole.cdx
csChFnd80/10201610082D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,260)
2181

>  <Formula> (1,260)
C16H12FN3O3

>  <MolWeight> (1,260)
313.2831832

>  <Item Name> (1,260)
Flubendazole (Flutelmium)

>  <Catalog Number> (1,260)
S1837

>  <Synonyms> (1,260)
N/A

>  <Target> (1,260)
Others

>  <Form> (1,260)
Free Base

>  <URL> (1,260)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

>  <CAS Number> (1,260)
31430-15-6

>  <ALogP> (1,260)
3.26

>  <HBA_Count> (1,260)
4

>  <HBD_Count> (1,260)
2

>  <Num_RotatableBonds> (1,260)
4

>  <Name> (1,260)
Flubendazole.cdx

$$$$
NADIDE.cdx
csChFnd80/10201610082D

 44 48  0  0  0  0  0  0  0  0999 V2000
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 29 24  1  1  0  0  0
 29 30  1  0  0  0  0
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 11  7  1  6  0  0  0
M  END
>  <Mol_ID> (1,261)
2182

>  <Formula> (1,261)
C21H27N7O14P2

>  <MolWeight> (1,261)
663.425102

>  <Item Name> (1,261)
NAD+

>  <Catalog Number> (1,261)
S2518

>  <Synonyms> (1,261)
N/A

>  <Target> (1,261)
Others

>  <Form> (1,261)
Free Base

>  <URL> (1,261)
http://www.selleckchem.com/products/nad.html

>  <CAS Number> (1,261)
53-84-9

>  <ALogP> (1,261)
-4.524

>  <HBA_Count> (1,261)
9

>  <HBD_Count> (1,261)
6

>  <Num_RotatableBonds> (1,261)
11

>  <Name> (1,261)
NADIDE.cdx

$$$$
Streptomycin sulfate.cdx
csChFnd80/10201610082D

 99100  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,275)
2200

>  <Formula> (1,275)
C21H46NO4P

>  <MolWeight> (1,275)
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>  <Item Name> (1,275)
Miltefosine (Hexadecylphosphocholine)

>  <Catalog Number> (1,275)
S3056

>  <Synonyms> (1,275)
N/A

>  <Target> (1,275)
Akt

>  <Form> (1,275)
Free Base

>  <URL> (1,275)
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>  <CAS Number> (1,275)
58066-85-6

>  <ALogP> (1,275)
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>  <Name> (1,275)
untitled.cdx

$$$$
Schisandrin B.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,276)
2201

>  <Formula> (1,276)
C23H28O6

>  <MolWeight> (1,276)
400.46482

>  <Item Name> (1,276)
Schisandrin B

>  <Catalog Number> (1,276)
S3600

>  <Synonyms> (1,276)
N/A

>  <Target> (1,276)
Others

>  <Form> (1,276)
Free Base

>  <URL> (1,276)
http://www.selleckchem.com/products/schisandrin-b.html

>  <CAS Number> (1,276)
61281-37-6

>  <ALogP> (1,276)
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>  <HBA_Count> (1,276)
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>  <HBD_Count> (1,276)
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>  <Name> (1,276)
Schisandrin B.cdx

$$$$
L-NAME HCl.cdx
csChFnd80/10201610082D

 17 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,277)
2202

>  <Formula> (1,277)
C7H16ClN5O4

>  <MolWeight> (1,277)
269.68604

>  <Item Name> (1,277)
L-NAME HCl

>  <Catalog Number> (1,277)
S2877

>  <Synonyms> (1,277)
N/A

>  <Target> (1,277)
Others

>  <Form> (1,277)
HCl

>  <URL> (1,277)
http://www.selleckchem.com/products/l-name-hcl.html

>  <CAS Number> (1,277)
51298-62-5

>  <ALogP> (1,277)
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>  <HBA_Count> (1,277)
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>  <HBD_Count> (1,277)
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>  <Num_RotatableBonds> (1,277)
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>  <Name> (1,277)
L-NAME HCl.cdx

$$$$
Hygromycin B.cdx
csChFnd80/10201610082D

 40 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,278)
2203

>  <Formula> (1,278)
C20H37N3O13

>  <MolWeight> (1,278)
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>  <Item Name> (1,278)
Hygromycin B

>  <Catalog Number> (1,278)
S2908

>  <Synonyms> (1,278)
N/A

>  <Target> (1,278)
Others

>  <Form> (1,278)
Free Base

>  <URL> (1,278)
http://www.selleckchem.com/products/hygromycin-b.html

>  <CAS Number> (1,278)
31282-04-9

>  <ALogP> (1,278)
-5.97

>  <HBA_Count> (1,278)
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>  <HBD_Count> (1,278)
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>  <Num_RotatableBonds> (1,278)
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>  <Name> (1,278)
Hygromycin B.cdx

$$$$
Amikacin sulfate.cdx
csChFnd80/10201610082D

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$$$$
G-418 sulphate.cdx
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M  END
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2209

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C21H31N3O5

>  <MolWeight> (1,283)
405.48794

>  <Item Name> (1,283)
Lisinopril (Zestril)

>  <Catalog Number> (1,283)
S2076

>  <Synonyms> (1,283)
Prinivil

>  <Target> (1,283)
RAAS

>  <Form> (1,283)
Free Base

>  <URL> (1,283)
http://www.selleckchem.com/products/lisinopril-zestril.html

>  <CAS Number> (1,283)
83915-83-7

>  <ALogP> (1,283)
-3.673

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>  <HBD_Count> (1,283)
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12

>  <Name> (1,283)
LIQUID PRED (Lisinopril).cdx

$$$$
Cilazapril monohydrate.cdx
csChFnd80/10201610082D

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    0.0000    6.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,284)
2210

>  <Formula> (1,284)
C22H33N3O6

>  <MolWeight> (1,284)
435.51392

>  <Item Name> (1,284)
Cilazapril monohydrate (Inhibace)

>  <Catalog Number> (1,284)
S2081

>  <Synonyms> (1,284)
N/A

>  <Target> (1,284)
RAAS

>  <Form> (1,284)
Monohydrate

>  <URL> (1,284)
http://www.selleckchem.com/products/cilazapril-monohydrate-inhibace.html

>  <CAS Number> (1,284)
92077-78-6

>  <ALogP> (1,284)
-0.922

>  <HBA_Count> (1,284)
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>  <HBD_Count> (1,284)
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>  <Name> (1,284)
Cilazapril monohydrate.cdx

$$$$
Fosinopril sodium.cdx
csChFnd80/10201610082D

 40 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,285)
2211

>  <Formula> (1,285)
C30H45NNaO7P

>  <MolWeight> (1,285)
585.644331

>  <Item Name> (1,285)
Fosinopril sodium (Monopril)

>  <Catalog Number> (1,285)
S2095

>  <Synonyms> (1,285)
N/A

>  <Target> (1,285)
RAAS

>  <Form> (1,285)
Sodium

>  <URL> (1,285)
http://www.selleckchem.com/products/fosinopril-sodium-monopril.html

>  <CAS Number> (1,285)
88889-14-9

>  <ALogP> (1,285)
4.129

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>  <HBD_Count> (1,285)
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>  <Name> (1,285)
Fosinopril sodium.cdx

$$$$
Dichlorphenamide.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,286)
2212

>  <Formula> (1,286)
C6H6Cl2N2O4S2

>  <MolWeight> (1,286)
305.15884

>  <Item Name> (1,286)
Dichlorphenamide (Diclofenamide)

>  <Catalog Number> (1,286)
S2177

>  <Synonyms> (1,286)
Diclofenamide

>  <Target> (1,286)
Others

>  <Form> (1,286)
Free Base

>  <URL> (1,286)
http://www.selleckchem.com/products/Dichlorphenamide(Diclofenamide).html

>  <CAS Number> (1,286)
120-97-8

>  <ALogP> (1,286)
0.569

>  <HBA_Count> (1,286)
4

>  <HBD_Count> (1,286)
2

>  <Num_RotatableBonds> (1,286)
2

>  <Name> (1,286)
Dichlorphenamide.cdx

$$$$
Tobramycin.cdx
csChFnd80/10201610082D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,287)
2213

>  <Formula> (1,287)
C18H37N5O9

>  <MolWeight> (1,287)
467.51448

>  <Item Name> (1,287)
Tobramycin

>  <Catalog Number> (1,287)
S2514

>  <Synonyms> (1,287)
N/A

>  <Target> (1,287)
Others

>  <Form> (1,287)
Free Base

>  <URL> (1,287)
http://www.selleckchem.com/products/Tobramycin(free-base).html

>  <CAS Number> (1,287)
32986-56-4

>  <ALogP> (1,287)
-6.86

>  <HBA_Count> (1,287)
4

>  <HBD_Count> (1,287)
10

>  <Num_RotatableBonds> (1,287)
6

>  <Name> (1,287)
Tobramycin.cdx

$$$$
Vancomycin hydrochloride.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,288)
2214

>  <Formula> (1,288)
C66H76Cl3N9O24

>  <MolWeight> (1,288)
1485.71454

>  <Item Name> (1,288)
Vancomycin HCl (Vancocin)

>  <Catalog Number> (1,288)
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$$$$
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$$$$
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LY-231514

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DHFR, DNA/RNA Synthesis

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csChFnd80/10201610082D

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Gemcitabine HCl (Gemzar)

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Gemzar

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DNA/RNA Synthesis

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Hydrochloride

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Gemcitabine hydrochloride.cdx

$$$$
Carboplatin.cdx
csChFnd80/10201610082D

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Paraplatin

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DNA/RNA Synthesis

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csChFnd80/10201610082D

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Akt

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$$$$
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csChFnd80/10201610082D

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csChFnd80/10201610082D

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$$$$
Pamidronate Disodium.cdx
csChFnd80/10201610082D

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    3.7772    2.9748    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.5647    2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0726    0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.6748    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5647    3.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    4.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,299)
2225

>  <Formula> (1,299)
C3H9NNa2O7P2

>  <MolWeight> (1,299)
279.033122

>  <Item Name> (1,299)
Pamidronate Disodium

>  <Catalog Number> (1,299)
S1311

>  <Synonyms> (1,299)
Aredia

>  <Target> (1,299)
Others

>  <Form> (1,299)
Sodium Salt

>  <URL> (1,299)
http://www.selleckchem.com/products/Pamidronate-Disodium.html

>  <CAS Number> (1,299)
57248-88-1

>  <ALogP> (1,299)
-5.016

>  <HBA_Count> (1,299)
0

>  <HBD_Count> (1,299)
1

>  <Num_RotatableBonds> (1,299)
4

>  <Name> (1,299)
Pamidronate Disodium.cdx

$$$$
Gabapentin hcl.cdx
csChFnd80/10201610082D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    4.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080    2.4150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,300)
2226

>  <Formula> (1,300)
C9H18ClNO2

>  <MolWeight> (1,300)
207.69772

>  <Item Name> (1,300)
Gabapentin Hydrochloride

>  <Catalog Number> (1,300)
S1338

>  <Synonyms> (1,300)
Gabarone, Neurontin

>  <Target> (1,300)
GABA Receptor

>  <Form> (1,300)
Hydrochloride

>  <URL> (1,300)
http://www.selleckchem.com/products/Gabapentin.html

>  <CAS Number> (1,300)
60142-95-2

>  <ALogP> (1,300)
-1.104

>  <HBA_Count> (1,300)
1

>  <HBD_Count> (1,300)
1

>  <Num_RotatableBonds> (1,300)
3

>  <Name> (1,300)
Gabapentin hcl.cdx

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/10201610082D

 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> (1,301)
2227

>  <Formula> (1,301)
C17H22BrNO3

>  <MolWeight> (1,301)
368.26548

>  <Item Name> (1,301)
Galanthamine hydrobromide

>  <Catalog Number> (1,301)
S1339

>  <Synonyms> (1,301)
Reminyl

>  <Target> (1,301)
AChR
mAChRs

>  <Form> (1,301)
Hydrobromide

>  <URL> (1,301)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

>  <CAS Number> (1,301)
1953-04-4

>  <ALogP> (1,301)
1.933

>  <HBA_Count> (1,301)
2

>  <HBD_Count> (1,301)
1

>  <Num_RotatableBonds> (1,301)
1

>  <Name> (1,301)
Galanthamine hydrobromide.cdx

$$$$
Dorzolamide HCL.cdx
csChFnd80/10201610082D

 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> (1,302)
2229

>  <Formula> (1,302)
C10H17ClN2O4S3

>  <MolWeight> (1,302)
360.90098

>  <Item Name> (1,302)
Dorzolamide HCL

>  <Catalog Number> (1,302)
S1375

>  <Synonyms> (1,302)
Trusopt, Cosopt

>  <Target> (1,302)
Carbonic Anhydrase

>  <Form> (1,302)
Hydrochloride

>  <URL> (1,302)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

>  <CAS Number> (1,302)
130693-82-2

>  <ALogP> (1,302)
0.527

>  <HBA_Count> (1,302)
4

>  <HBD_Count> (1,302)
2

>  <Num_RotatableBonds> (1,302)
3

>  <Name> (1,302)
Dorzolamide HCL.cdx

$$$$
Mizoribine.cdx
csChFnd80/10201610082D

 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> (1,303)
2230

>  <Formula> (1,303)
C9H13N3O6

>  <MolWeight> (1,303)
259.21602

>  <Item Name> (1,303)
Mizoribine (Bredinin)

>  <Catalog Number> (1,303)
S1384

>  <Synonyms> (1,303)
HE 69

>  <Target> (1,303)
DNA/RNA Synthesis

>  <Form> (1,303)
Free Base

>  <URL> (1,303)
http://www.selleckchem.com/products/Mizoribine.html

>  <CAS Number> (1,303)
50924-49-7

>  <ALogP> (1,303)
-2.409

>  <HBA_Count> (1,303)
3

>  <HBD_Count> (1,303)
5

>  <Num_RotatableBonds> (1,303)
3

>  <Name> (1,303)
Mizoribine.cdx

$$$$
Varenicline tartrate.cdx
csChFnd80/10201610082D

 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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    0.0000    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
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 14 16  1  0  0  0  0
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 16 18  1  0  0  0  0
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M  END
>  <Mol_ID> (1,304)
2231

>  <Formula> (1,304)
C17H19N3O6

>  <MolWeight> (1,304)
361.34926

>  <Item Name> (1,304)
Varenicline tartrate

>  <Catalog Number> (1,304)
S1440

>  <Synonyms> (1,304)
Chantix, Champix

>  <Target> (1,304)
AChR

>  <Form> (1,304)
Tartrate

>  <URL> (1,304)
http://www.selleckchem.com/products/Varenicline-tartrate.html

>  <CAS Number> (1,304)
375815-87-5

>  <ALogP> (1,304)
-3.33

>  <HBA_Count> (1,304)
4

>  <HBD_Count> (1,304)
3

>  <Num_RotatableBonds> (1,304)
3

>  <Name> (1,304)
Varenicline tartrate.cdx

$$$$
Azalomycin B.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,305)
2232

>  <Formula> (1,305)
C54H88O18

>  <MolWeight> (1,305)
1025.26572

>  <Item Name> (1,305)
Azalomycin-B

>  <Catalog Number> (1,305)
S1448

>  <Synonyms> (1,305)
Elaiophylin, Salbomycin, Gopalamicin, SNA 4606-3

>  <Target> (1,305)
Others

>  <Form> (1,305)
Free Base

>  <URL> (1,305)
http://www.selleckchem.com/products/Azalomycin-B.html

>  <CAS Number> (1,305)
37318-06-2

>  <ALogP> (1,305)
4.914

>  <HBA_Count> (1,305)
10

>  <HBD_Count> (1,305)
6

>  <Num_RotatableBonds> (1,305)
14

>  <Name> (1,305)
Azalomycin B.cdx

$$$$
Nanchangmycin.cdx
csChFnd80/10201610082D

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

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65101-87-3

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Perindopril Erbumine (Aceon)

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Perindopril, Coversyl

>  <Target> (1,307)
RAAS

>  <Form> (1,307)
t-Butylamine

>  <URL> (1,307)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

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ACEON (perindopril erbumine).cdx

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/10201610082D

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Ibuprofen Lysine (NeoProfen)

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NeoProfen

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COX

>  <Form> (1,308)
Lysine

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57469-77-9

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NEOPROFEN (ibuprofen lysine).cdx

$$$$
P529.cdx
csChFnd80/10201610082D

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P529

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mTOR

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P529.cdx

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$$$$
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csChFnd80/10201610082D

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csChFnd80/10201610082D

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C22H26N4O3

>  <MolWeight> (1,315)
394.46684

>  <Item Name> (1,315)
PF 3716556

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S2222

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N/A

>  <Target> (1,315)
ATPase, Proton Pump

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Free Base

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http://www.selleckchem.com/products/PF-3716556.html

>  <CAS Number> (1,315)
928774-43-0

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PF 3716556.cdx

$$$$
SEROMYCIN (cycloserine).cdx
csChFnd80/10201610082D

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M  END
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2244

>  <Formula> (1,316)
C3H6N2O2

>  <MolWeight> (1,316)
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>  <Item Name> (1,316)
D-Cycloserine

>  <Catalog Number> (1,316)
S1998

>  <Synonyms> (1,316)
Seromycin

>  <Target> (1,316)
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>  <Form> (1,316)
Free Base

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>  <CAS Number> (1,316)
68-41-7

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SEROMYCIN (cycloserine).cdx

$$$$
Sodium butyrate.cdx
csChFnd80/10201610082D

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M  END
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2245

>  <Formula> (1,317)
C4H7NaO2

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S1999

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Butyric acid sodium salt

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>  <Form> (1,317)
Butyrate

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$$$$
Sodium orthovanadate.cdx
csChFnd80/10201610082D

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M  END
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2246

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Na3O4V

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Sodium orthovanadate

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S2000

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N/A

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ATPase

>  <Form> (1,318)
Sodium Salt

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13721-39-6

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Sodium orthovanadate.cdx

$$$$
Taurine.cdx
csChFnd80/10201610082D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
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2247

>  <Formula> (1,319)
C2H7NO3S

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>  <Item Name> (1,319)
Taurine

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S2008

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2-Aminoethanesulfonic acid

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Others

>  <Form> (1,319)
Free Base

>  <URL> (1,319)
http://www.selleckchem.com/products/Taurine.html

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107-35-7

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Taurine.cdx

$$$$
Tanshinone I.cdx
csChFnd80/10201610082D

 21 24  0  0  0  0  0  0  0  0999 V2000
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2248

>  <Formula> (1,320)
C18H12O3

>  <MolWeight> (1,320)
276.28608

>  <Item Name> (1,320)
Tanshinone I

>  <Catalog Number> (1,320)
S2364

>  <Synonyms> (1,320)
N/A

>  <Target> (1,320)
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>  <Form> (1,320)
Free Base

>  <URL> (1,320)
http://www.selleckchem.com/products/Tanshinone-I.html

>  <CAS Number> (1,320)
568-73-0

>  <ALogP> (1,320)
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>  <Name> (1,320)
Tanshinone I.cdx

$$$$
Lappaconite Hydrobromide.cdx
csChFnd80/10201610082D

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Neratinib.cdx
csChFnd80/10201610082D

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csChFnd80/10201610082D

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Dihydromyricetin.cdx
csChFnd80/10201610082D

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Dihydromyricetin.cdx

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Sophocarpine.cdx
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M  END
>  <Mol_ID> (1,334)
2262

>  <Formula> (1,334)
C15H22N2O

>  <MolWeight> (1,334)
246.34798

>  <Item Name> (1,334)
Sophocarpine

>  <Catalog Number> (1,334)
S2405

>  <Synonyms> (1,334)
N/A

>  <Target> (1,334)
Others

>  <Form> (1,334)
Free Base

>  <URL> (1,334)
http://www.selleckchem.com/products/Sophocarpine.html

>  <CAS Number> (1,334)
6483-15-4

>  <ALogP> (1,334)
1.394

>  <HBA_Count> (1,334)
1

>  <HBD_Count> (1,334)
0

>  <Num_RotatableBonds> (1,334)
0

>  <Name> (1,334)
Sophocarpine.cdx

$$$$
Donepezil HCl.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,335)
2263

>  <Formula> (1,335)
C24H30ClNO3

>  <MolWeight> (1,335)
415.9529

>  <Item Name> (1,335)
Donepezil HCl (Aricept)

>  <Catalog Number> (1,335)
S2462

>  <Synonyms> (1,335)
N/A

>  <Target> (1,335)
AChR

>  <Form> (1,335)
Hydrochloride

>  <URL> (1,335)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

>  <CAS Number> (1,335)
120011-70-3

>  <ALogP> (1,335)
4.951

>  <HBA_Count> (1,335)
3

>  <HBD_Count> (1,335)
0

>  <Num_RotatableBonds> (1,335)
6

>  <Name> (1,335)
Donepezil HCl.cdx

$$$$
Neostigmine bromide.cdx
csChFnd80/10201610082D

 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
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M  END
>  <Mol_ID> (1,336)
2264

>  <Formula> (1,336)
C12H19BrN2O2

>  <MolWeight> (1,336)
303.19546

>  <Item Name> (1,336)
Neostigmine bromide (Prostigmin)

>  <Catalog Number> (1,336)
S2490

>  <Synonyms> (1,336)
Prostigmin, Vagostigmin

>  <Target> (1,336)
AChR

>  <Form> (1,336)
Bromide

>  <URL> (1,336)
http://www.selleckchem.com/products/Neostigmine-bromide(Prostigmin).html

>  <CAS Number> (1,336)
114-80-7

>  <ALogP> (1,336)
-1.907

>  <HBA_Count> (1,336)
2

>  <HBD_Count> (1,336)
0

>  <Num_RotatableBonds> (1,336)
3

>  <Name> (1,336)
Neostigmine bromide.cdx

$$$$
Salbutamol sulfate.cdx
csChFnd80/10201610082D

 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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M  END
>  <Mol_ID> (1,337)
2265

>  <Formula> (1,337)
C13H23NO7S

>  <MolWeight> (1,337)
337.38922

>  <Item Name> (1,337)
Salbutamol sulfate (Albuterol)

>  <Catalog Number> (1,337)
S2507

>  <Synonyms> (1,337)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (1,337)
Adrenergic Receptor

>  <Form> (1,337)
Sulfate

>  <URL> (1,337)
http://www.selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

>  <CAS Number> (1,337)
51022-70-9

>  <ALogP> (1,337)
0.334

>  <HBA_Count> (1,337)
0

>  <HBD_Count> (1,337)
4

>  <Num_RotatableBonds> (1,337)
5

>  <Name> (1,337)
Salbutamol sulfate.cdx

$$$$
Sulfadoxine.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,338)
2266

>  <Formula> (1,338)
C12H14N4O4S

>  <MolWeight> (1,338)
310.32896

>  <Item Name> (1,338)
Sulfadoxine (Sulphadoxine)

>  <Catalog Number> (1,338)
S2511

>  <Synonyms> (1,338)
Sulphadoxine

>  <Target> (1,338)
Others

>  <Form> (1,338)
Free Base

>  <URL> (1,338)
http://www.selleckchem.com/products/Sulfadoxine(Sulphadoxine).html

>  <CAS Number> (1,338)
2447-57-6

>  <ALogP> (1,338)
0.837

>  <HBA_Count> (1,338)
6

>  <HBD_Count> (1,338)
2

>  <Num_RotatableBonds> (1,338)
5

>  <Name> (1,338)
Sulfadoxine.cdx

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/10201610082D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (1,347)
2275

>  <Formula> (1,347)
C20H21CaN7O7

>  <MolWeight> (1,347)
511.50144

>  <Item Name> (1,347)
Calcium levofolinate (Calcium Folinate)

>  <Catalog Number> (1,347)
S2588

>  <Synonyms> (1,347)
N/A

>  <Form> (1,347)
Free Base

>  <URL> (1,347)
http://www.selleckchem.com/products/calcium-levofolinate-calcium-folinate.html

>  <CAS Number> (1,347)
80433-71-2

>  <ALogP> (1,347)
-4.561

>  <HBA_Count> (1,347)
4

>  <HBD_Count> (1,347)
5

>  <Num_RotatableBonds> (1,347)
9

>  <Name> (1,347)
Calcium levofolinate.cdx

$$$$
ADONITOL.cdx
csChFnd80/10201610082D

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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  1  1  0  0  0
M  END
>  <Mol_ID> (1,348)
2276

>  <Formula> (1,348)
C5H12O5

>  <MolWeight> (1,348)
152.14578

>  <Item Name> (1,348)
Ribitol (Adonitol)

>  <Catalog Number> (1,348)
S2612

>  <Synonyms> (1,348)
Adonite
)

>  <Target> (1,348)
Others

>  <Form> (1,348)
Free Base

>  <URL> (1,348)
http://www.selleckchem.com/products/ribitol-adonitol.html

>  <CAS Number> (1,348)
488-81-3

>  <ALogP> (1,348)
-2.43

>  <HBA_Count> (1,348)
0

>  <HBD_Count> (1,348)
5

>  <Num_RotatableBonds> (1,348)
4

>  <Name> (1,348)
ADONITOL.cdx

$$$$
ATP disodium salt.cdx
csChFnd80/10201610082D

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  1  2  1  0  0  0  0
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 30 26  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,349)
2277

>  <Formula> (1,349)
C10H14N5Na2O13P3

>  <MolWeight> (1,349)
551.144683

>  <Item Name> (1,349)
ATP (Adenosine-Triphosphate)

>  <Catalog Number> (1,349)
S1985

>  <Synonyms> (1,349)
N/A

>  <Target> (1,349)
Others

>  <Form> (1,349)
Sodium Salt

>  <URL> (1,349)
http://www.selleckchem.com/products/atp-Adenosine-Triphosphate.html

>  <CAS Number> (1,349)
987-65-5

>  <ALogP> (1,349)
-5.474

>  <HBA_Count> (1,349)
7

>  <HBD_Count> (1,349)
3

>  <Num_RotatableBonds> (1,349)
8

>  <Name> (1,349)
ATP disodium salt.cdx

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/10201610082D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    1.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,350)
2278

>  <Formula> (1,350)
C12H20ClN3O

>  <MolWeight> (1,350)
257.7597

>  <Item Name> (1,350)
Procarbazine hydrochloride (Matulane)

>  <Catalog Number> (1,350)
S1995

>  <Synonyms> (1,350)
N/A

>  <Target> (1,350)
DNA/RNA

>  <Form> (1,350)
Hydrochloride

>  <URL> (1,350)
http://www.selleckchem.com/products/procarbazine-hydrochloride-matulane.html

>  <CAS Number> (1,350)
366-70-1

>  <ALogP> (1,350)
1.12

>  <HBA_Count> (1,350)
1

>  <HBD_Count> (1,350)
3

>  <Num_RotatableBonds> (1,350)
5

>  <Name> (1,350)
Procarbazine Hydrochloride.cdx

$$$$
SULFAPYRIDINE (sulfapyridine).cdx
csChFnd80/10201610082D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,351)
2279

>  <Formula> (1,351)
C11H11N3O2S

>  <MolWeight> (1,351)
249.28894

>  <Item Name> (1,351)
Sulfapyridine (Dagenan)

>  <Catalog Number> (1,351)
S1617

>  <Synonyms> (1,351)
Coccoclase, Eubasin, Eubasinum, Haptocil

>  <Target> (1,351)
Others

>  <Form> (1,351)
Free Base

>  <URL> (1,351)
http://www.selleckchem.com/products/Sulfapyridine(Dagenan).html

>  <CAS Number> (1,351)
144-83-2

>  <ALogP> (1,351)
0.959

>  <HBA_Count> (1,351)
3

>  <HBD_Count> (1,351)
2

>  <Num_RotatableBonds> (1,351)
3

>  <Name> (1,351)
SULFAPYRIDINE (sulfapyridine).cdx

$$$$
RGD peptide.cdx
csChFnd80/10201610082D

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  6 12  2  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> (1,352)
2280

>  <Formula> (1,352)
C12H22N6O6

>  <MolWeight> (1,352)
346.33968

>  <Item Name> (1,352)
RGD (Arg-Gly-Asp) Peptides

>  <Catalog Number> (1,352)
S8008

>  <Synonyms> (1,352)
Arginine-Glycine-Aspartic Acid

>  <Target> (1,352)
Integrase

>  <Form> (1,352)
Free Base

>  <URL> (1,352)
http://www.selleckchem.com/products/rgd-arg-gly-asp-peptides.html

>  <CAS Number> (1,352)
99896-85-2

>  <ALogP> (1,352)
-5.846

>  <HBA_Count> (1,352)
4

>  <HBD_Count> (1,352)
5

>  <Num_RotatableBonds> (1,352)
12

>  <Name> (1,352)
RGD peptide.cdx

$$$$
N6-methyladenosine.cdx
csChFnd80/10201610082D

 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
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    9.0855    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 10 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,353)
2281

>  <Formula> (1,353)
C11H15N5O4

>  <MolWeight> (1,353)
281.2679

>  <Item Name> (1,353)
N6-methyladenosine

>  <Catalog Number> (1,353)
S3190

>  <Synonyms> (1,353)
N/A

>  <Target> (1,353)
Others

>  <Form> (1,353)
Free Base

>  <URL> (1,353)
http://www.selleckchem.com/products/n6-methyladenosine.html

>  <CAS Number> (1,353)
1867-73-8

>  <ALogP> (1,353)
-1.326

>  <HBA_Count> (1,353)
4

>  <HBD_Count> (1,353)
4

>  <Num_RotatableBonds> (1,353)
3

>  <Name> (1,353)
N6-methyladenosine.cdx

$$$$
Doxycycline Hydrochloride.cdx
csChFnd80/10201610082D

 35 37  0  0  0  0  0  0  0  0999 V2000
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    0.0000    5.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    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
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 15 10  1  0  0  0  0
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  4 20  1  0  0  0  0
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 24 25  1  0  0  0  0
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 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
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 14 32  1  6  0  0  0
 19 33  1  6  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,354)
2282

>  <Formula> (1,354)
C22H25ClN2O8

>  <MolWeight> (1,354)
480.8955

>  <Item Name> (1,354)
Doxycycline HCl

>  <Catalog Number> (1,354)
S4005

>  <Synonyms> (1,354)
N/A

>  <Target> (1,354)
Others

>  <Form> (1,354)
HCl

>  <URL> (1,354)
http://www.selleckchem.com/products/doxycycline-hcl.html

>  <CAS Number> (1,354)
10592-13-9

>  <ALogP> (1,354)
-0.369

>  <HBA_Count> (1,354)
3

>  <HBD_Count> (1,354)
5

>  <Num_RotatableBonds> (1,354)
2

>  <Name> (1,354)
Doxycycline Hydrochloride.cdx

$$$$
Sodium Fluorophosphate.cdx
csChFnd80/10201610082D

  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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    3.3582    1.3983    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,355)
2284

>  <Formula> (1,355)
FNa2O3P

>  <MolWeight> (1,355)
143.9499042

>  <Item Name> (1,355)
Sodium Monofluorophosphate

>  <Catalog Number> (1,355)
S4013

>  <Synonyms> (1,355)
Sodium Fluorophosphate

>  <Target> (1,355)
Others
Others

>  <Form> (1,355)
Sodium Salt

>  <URL> (1,355)
http://www.selleckchem.com/products/sodium-monofluorophosphate.html

>  <CAS Number> (1,355)
10163-15-2

>  <ALogP> (1,355)
-2.357

>  <HBA_Count> (1,355)
0

>  <HBD_Count> (1,355)
0

>  <Num_RotatableBonds> (1,355)
0

>  <Name> (1,355)
Sodium Fluorophosphate.cdx

$$$$
netilmicin sulfate.cdx
csChFnd80/10201610082D

 91 90  0  0  0  0  0  0  0  0999 V2000
    4.0125   20.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    6.3517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815    7.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Netilmicin Sulfate

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>  <Synonyms> (1,356)
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>  <Target> (1,356)
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Sulfate

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netilmicin sulfate.cdx

$$$$
Pirarubicin.cdx
csChFnd80/10201610082D

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>  <Formula> (1,357)
C32H37NO12

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Pirarubicin

>  <Catalog Number> (1,357)
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>  <Synonyms> (1,357)
N/A

>  <Target> (1,357)
Topoisomerase

>  <Form> (1,357)
Free Base

>  <URL> (1,357)
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Pirarubicin.cdx

$$$$
Mildronate.cdx
csChFnd80/10201610082D

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C6H15N2O2+

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Mildronate

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N/A

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Hydroxylase

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Free Base

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76144-81-5

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Mildronate.cdx

$$$$
Succinylcholine Chloride Dihydrate.cdx
csChFnd80/10201610082D

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2290

>  <Formula> (1,359)
C14H34Cl2N2O6

>  <MolWeight> (1,359)
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Succinylcholine Chloride Dihydrate

>  <Catalog Number> (1,359)
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Suxamethonium Chloride Dihydrate

>  <Target> (1,359)
AChR

>  <Form> (1,359)
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>  <URL> (1,359)
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6101-15-1

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Succinylcholine Chloride Dihydrate.cdx

$$$$
Terbutaline sulfate.cdx
csChFnd80/10201610082D

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M  END
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Terbutaline Sulfate

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Adrenergic Receptor

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Sulfate

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23031-32-5

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Terbutaline sulfate.cdx

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/10201610082D

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GM6001

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Galardin, Ilomastat

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MMP

>  <Form> (1,361)
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GM6001 (galardin, ilomastat).cdx

$$$$
Ceftriaxone sodium trihydrate.cdx
csChFnd80/10201610082D

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3.5H2O
M  END
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2293

>  <Formula> (1,362)
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>  <MolWeight> (1,362)
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Ceftriaxone Sodium Trihydrate

>  <Catalog Number> (1,362)
S4158

>  <Synonyms> (1,362)
N/A

>  <Target> (1,362)
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Free Base

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104376-79-6

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Ceftriaxone sodium trihydrate.cdx

$$$$
Chloroquine phosphate.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,363)
2294

>  <Formula> (1,363)
C18H32ClN3O8P2

>  <MolWeight> (1,363)
515.862502

>  <Item Name> (1,363)
Chloroquine Phosphate

>  <Catalog Number> (1,363)
S4157

>  <Synonyms> (1,363)
N/A

>  <Target> (1,363)
Others

>  <Form> (1,363)
Phosphate

>  <URL> (1,363)
http://www.selleckchem.com/products/chloroquine-phosphate.html

>  <CAS Number> (1,363)
50-63-5

>  <ALogP> (1,363)
3.408

>  <HBA_Count> (1,363)
1

>  <HBD_Count> (1,363)
1

>  <Num_RotatableBonds> (1,363)
8

>  <Name> (1,363)
Chloroquine phosphate.cdx

$$$$
Eprazinone 2HCl.cdx
csChFnd80/10201610082D

 30 30  0  0  0  0  0  0  0  0999 V2000
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   15.2499    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> (1,364)
2295

>  <Formula> (1,364)
C24H34Cl2N2O2

>  <MolWeight> (1,364)
453.44496

>  <Item Name> (1,364)
Eprazinone 2HCl

>  <Catalog Number> (1,364)
S4137

>  <Synonyms> (1,364)
N/A

>  <Target> (1,364)
Free Base

>  <Form> (1,364)
HCl

>  <URL> (1,364)
http://www.selleckchem.com/products/eprazinone-2hcl.html

>  <CAS Number> (1,364)
10402-53-6

>  <ALogP> (1,364)
4.838

>  <HBA_Count> (1,364)
2

>  <HBD_Count> (1,364)
0

>  <Num_RotatableBonds> (1,364)
9

>  <Name> (1,364)
Eprazinone 2HCl.cdx

$$$$
Sodium gluconate.cdx
csChFnd80/10201610082D

 14 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,365)
2296

>  <Formula> (1,365)
C6H11NaO7

>  <MolWeight> (1,365)
218.13711

>  <Item Name> (1,365)
Sodium Gluconate

>  <Catalog Number> (1,365)
S4174

>  <Synonyms> (1,365)
N/A

>  <Target> (1,365)
Others

>  <Form> (1,365)
Sodium

>  <URL> (1,365)
http://www.selleckchem.com/products/sodium-gluconate.html

>  <CAS Number> (1,365)
527-07-1

>  <ALogP> (1,365)
-4.287

>  <HBA_Count> (1,365)
0

>  <HBD_Count> (1,365)
5

>  <Num_RotatableBonds> (1,365)
5

>  <Name> (1,365)
Sodium gluconate.cdx

$$$$
Capreomycin Sulfate.cdx
csChFnd80/10201610082D

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A   51
xH2SO4
M  END
>  <Mol_ID> (1,366)
2297

>  <Formula> (1,366)
C25H44N14O7R

>  <MolWeight> (1,366)
652.70646

>  <Item Name> (1,366)
Capreomycin Sulfate

>  <Catalog Number> (1,366)
S4234

>  <Synonyms> (1,366)
N/A

>  <Target> (1,366)
Others

>  <Form> (1,366)
Sulfate

>  <URL> (1,366)
http://www.selleckchem.com/products/capreomycin-sulfate.html

>  <CAS Number> (1,366)
1405-37-4

>  <ALogP> (1,366)
-7.669

>  <HBA_Count> (1,366)
8

>  <HBD_Count> (1,366)
13

>  <Num_RotatableBonds> (1,366)
9

>  <Name> (1,366)
Capreomycin Sulfate.cdx

$$$$
Nefopam HCl.cdx
csChFnd80/10201610082D

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M  END
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Nefopam HCl

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>  <Synonyms> (1,367)
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>  <Target> (1,367)
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HCl

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Nefopam HCl.cdx

$$$$
Paromomycin Sulfate.cdx
csChFnd80/10201610082D

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>  <Formula> (1,368)
C23H47N5O18S

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Paromomycin Sulfate

>  <Catalog Number> (1,368)
S4183

>  <Synonyms> (1,368)
N/A

>  <Target> (1,368)
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>  <Form> (1,368)
Sulfate

>  <URL> (1,368)
http://www.selleckchem.com/products/paromomycin-sulfate.html

>  <CAS Number> (1,368)
1263-89-4

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>  <Name> (1,368)
Paromomycin Sulfate.cdx

$$$$

csChFnd80/10201610082D

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C26H24N6O4S

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Proflavine Hemisulfate

>  <Catalog Number> (1,369)
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>  <Synonyms> (1,369)
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>  <Target> (1,369)
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>  <Form> (1,369)
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>  <URL> (1,369)
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>  <CAS Number> (1,369)
1811-28-5

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$$$$
Bismuth subcitrate potassium.cdx
csChFnd80/10201610082D

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>  <Formula> (1,370)
C12H10BiK5O14+2

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Bismuth Subcitrate Potassium

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Free Base

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Bismuth subcitrate potassium.cdx

$$$$
Clodronate disodium.cdx
csChFnd80/10201610082D

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CH2Cl2Na2O6P2

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Clodronate Disodium

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S4108

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N/A

>  <Target> (1,371)
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>  <Form> (1,371)
Sodium Salt

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22560-50-5, 10596-23-3(free base)

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Clodronate disodium.cdx

$$$$
Ribostamycin Sulfate.cdx
csChFnd80/10201610082D

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>  <Formula> (1,372)
C17H36N4O14S

>  <MolWeight> (1,372)
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>  <Item Name> (1,372)
Ribostamycin Sulfate

>  <Catalog Number> (1,372)
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>  <Synonyms> (1,372)
N/A

>  <Target> (1,372)
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>  <Form> (1,372)
Free Base

>  <URL> (1,372)
http://www.selleckchem.com/products/ribostamycin-sulfate.html

>  <CAS Number> (1,372)
53797-35-6

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Ribostamycin Sulfate.cdx

$$$$
tetramisole hydrochloride.cdx
csChFnd80/10201610082D

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Tetramisole HCl

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>  <Target> (1,373)
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HCl

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5086-74-8, 5036-02-2(free base)

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tetramisole hydrochloride.cdx

$$$$
Apramycin Sulfate.cdx
csChFnd80/10201610082D

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2305

>  <Formula> (1,374)
C21H43N5O15S

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>  <Item Name> (1,374)
Apramycin Sulfate

>  <Catalog Number> (1,374)
S4254

>  <Synonyms> (1,374)
N/A

>  <Target> (1,374)
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>  <Form> (1,374)
Sulfate

>  <URL> (1,374)
http://www.selleckchem.com/products/apramycin-sulfate.html

>  <CAS Number> (1,374)
65710-07-8

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>  <Name> (1,374)
Apramycin Sulfate.cdx

$$$$
Fosbretabulin disodium (Combretastatin A-4 phosphate disodium, CA4P disodium).cdx
csChFnd80/10201610082D

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M  END
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2307

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C18H19Na2O8P

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Fosbretabulin (Combretastatin A4 Phosphate,

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S7204

>  <Synonyms> (1,375)
N/A

>  <Target> (1,375)
Microtubule Associated

>  <Form> (1,375)
Phosphate

>  <URL> (1,375)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-

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168555-66-6

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Fosbretabulin disodium (Combretastatin A-4 phosphate disodi

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,376)
2308

>  <Formula> (1,376)
C26H27N5O5S2

>  <MolWeight> (1,376)
553.65308

>  <Item Name> (1,376)
Ro 31-8220 Mesylate

>  <Catalog Number> (1,376)
S7207

>  <Synonyms> (1,376)
Bisindolylmaleimide IX Mesylate

>  <Target> (1,376)
PKC

>  <Form> (1,376)
Mesylate

>  <URL> (1,376)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

>  <CAS Number> (1,376)
138489-18-6

>  <ALogP> (1,376)
3.452

>  <HBA_Count> (1,376)
2

>  <HBD_Count> (1,376)
2

>  <Num_RotatableBonds> (1,376)
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>  <Name> (1,376)
Ro 31-8220 mesylate.cdx

$$$$
Bardoxolone Methyl.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,377)
2309

>  <Formula> (1,377)
C32H43NO4

>  <MolWeight> (1,377)
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>  <Item Name> (1,377)
Bardoxolone Methyl

>  <Catalog Number> (1,377)
S8078

>  <Synonyms> (1,377)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (1,377)
I¦ÊB/IKK

>  <Form> (1,377)
Free Base

>  <URL> (1,377)
http://www.selleckchem.com/products/bardoxolone-methyl.html

>  <CAS Number> (1,377)
218600-53-4

>  <ALogP> (1,377)
5.798

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0

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2

>  <Name> (1,377)
Bardoxolone Methyl.cdx

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/10201610082D

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BML-275,Compound C

>  <Target> (1,378)
AMPK

>  <Form> (1,378)
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$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/10201610082D

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Hydrochloride

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56715-13-0

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$$$$
tolazamide.cdx
csChFnd80/10201610082D

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tolazamide

>  <Catalog Number> (1,380)
S4356

>  <Synonyms> (1,380)
N/A

>  <Target> (1,380)
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>  <Form> (1,380)
Free Base

>  <URL> (1,380)
http://www.selleckchem.com/products/tolazamide.html

>  <CAS Number> (1,380)
1156-19-0

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tolazamide.cdx

$$$$
Vilazodone Hydrochloride.cdx
csChFnd80/10201610082D

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Vilazodone Hydrochloride

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>  <Target> (1,381)
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>  <CAS Number> (1,381)
163521-08-2

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$$$$
AZ191.cdx
csChFnd80/10201610082D

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ASP3026   structure.cdx
csChFnd80/10201610082D

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M  END
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C29H40N8O3S

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ASP3026

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N/A

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ALK

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Free Base

>  <URL> (1,383)
http://www.selleckchem.com/products/asp3026.html

>  <CAS Number> (1,383)
1097917-15-1

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>  <Name> (1,383)
ASP3026   structure.cdx

$$$$
LDN193189 HCl.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,384)
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C25H23ClN6

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LDN193189 HCl

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>  <Synonyms> (1,384)
N/A

>  <Target> (1,384)
TGF-beta/Smad

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HCl

>  <URL> (1,384)
http://www.selleckchem.com/products/ldn-193189-HCl.html

>  <CAS Number> (1,384)
1062368-62-0

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>  <Name> (1,384)
LDN193189 HCl.cdx

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/10201610082D

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1/2H2SO4
M  END
>  <Mol_ID> (1,385)
2319

>  <Formula> (1,385)
C20H38N6O4R

>  <MolWeight> (1,385)
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Leupeptin Hemisulfate

>  <Catalog Number> (1,385)
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>  <Synonyms> (1,385)
N/A

>  <Target> (1,385)
Serine Protease

>  <Form> (1,385)
Free Base

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103476-89-7

>  <ALogP> (1,385)
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>  <Name> (1,385)
Leupeptin hemisulfate .cdx

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/10201610082D

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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,386)
2320

>  <Formula> (1,386)
C22H31Cl2N7O5

>  <MolWeight> (1,386)
544.43144

>  <Item Name> (1,386)
Puromycin 2HCl

>  <Catalog Number> (1,386)
S7417

>  <Synonyms> (1,386)
N/A

>  <Target> (1,386)
Others

>  <Form> (1,386)
Salt

>  <URL> (1,386)
http://www.selleckchem.com/products/Puromycin-2HCl.html

>  <CAS Number> (1,386)
58-58-2

>  <ALogP> (1,386)
0.586

>  <HBA_Count> (1,386)
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>  <HBD_Count> (1,386)
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>  <Num_RotatableBonds> (1,386)
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>  <Name> (1,386)
Puromycin dihydrochloride.cdx

$$$$
BMS863233.cdx
csChFnd80/10201610082D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.9699    5.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,387)
2321

>  <Formula> (1,387)
C14H13Cl2N3O2

>  <MolWeight> (1,387)
326.17792

>  <Item Name> (1,387)
XL413 (BMS-863233)

>  <Catalog Number> (1,387)
S7547

>  <Synonyms> (1,387)
N/A

>  <Target> (1,387)
CDK

>  <Form> (1,387)
Free Base

>  <URL> (1,387)
http://www.selleckchem.com/products/xl413-bms-863233.html

>  <CAS Number> (1,387)
1169562-71-3

>  <ALogP> (1,387)
2.537

>  <HBA_Count> (1,387)
3

>  <HBD_Count> (1,387)
2

>  <Num_RotatableBonds> (1,387)
1

>  <Name> (1,387)
BMS863233.cdx

$$$$
Pepstatin A.cdx
csChFnd80/10201610082D

 48 47  0  0  0  0  0  0  0  0999 V2000
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   21.8238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
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 10  9  1  6  0  0  0
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 18 19  1  0  0  0  0
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  5 22  2  0  0  0  0
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 41 48  2  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,388)
2322

>  <Formula> (1,388)
C34H63N5O9

>  <MolWeight> (1,388)
685.89212

>  <Item Name> (1,388)
Pepstatin A

>  <Catalog Number> (1,388)
S7381

>  <Synonyms> (1,388)
N/A

>  <Target> (1,388)
Others

>  <Form> (1,388)
Free Base

>  <URL> (1,388)
http://www.selleckchem.com/products/pepstatin-a.html

>  <CAS Number> (1,388)
26305-03-3

>  <ALogP> (1,388)
2.301

>  <HBA_Count> (1,388)
6

>  <HBD_Count> (1,388)
7

>  <Num_RotatableBonds> (1,388)
22

>  <Name> (1,388)
Pepstatin A.cdx

$$$$
Rilmenidine phosphate.cdx
csChFnd80/10201610082D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,389)
2323

>  <Formula> (1,389)
C10H19N2O5P

>  <MolWeight> (1,389)
278.242021

>  <Item Name> (1,389)
Rilmenidine Phosphate

>  <Catalog Number> (1,389)
S7548

>  <Synonyms> (1,389)
N/A

>  <Target> (1,389)
Others

>  <Form> (1,389)
Salt

>  <URL> (1,389)
http://www.selleckchem.com/products/rilmenidine-phosphate.html

>  <CAS Number> (1,389)
85409-38-7

>  <ALogP> (1,389)
1.296

>  <HBA_Count> (1,389)
2

>  <HBD_Count> (1,389)
1

>  <Num_RotatableBonds> (1,389)
4

>  <Name> (1,389)
Rilmenidine phosphate.cdx

$$$$
Micafungin sodium.cdx
csChFnd80/10201610082D

 90 96  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,390)
2324

>  <Formula> (1,390)
C56H70N9NaO23S

>  <MolWeight> (1,390)
1292.25627

>  <Item Name> (1,390)
Micafungin Sodium

>  <Catalog Number> (1,390)
S4287

>  <Synonyms> (1,390)
FK463 Sodium

>  <Target> (1,390)
Others

>  <Form> (1,390)
Free Base

>  <URL> (1,390)
http://www.selleckchem.com/products/micafungin-sodium.html

>  <CAS Number> (1,390)
208538-73-2

>  <ALogP> (1,390)
-2.974

>  <HBA_Count> (1,390)
13

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15

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>  <Name> (1,390)
Micafungin sodium.cdx

$$$$
Amifostine .cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,391)
2325

>  <Formula> (1,391)
C5H21N2O6PS

>  <MolWeight> (1,391)
268.268801

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Amifostine

>  <Catalog Number> (1,391)
S4298

>  <Synonyms> (1,391)
N/A

>  <Target> (1,391)
Others

>  <Form> (1,391)
hydrate

>  <URL> (1,391)
http://www.selleckchem.com/products/amifostine.html

>  <CAS Number> (1,391)
112901-68-5

>  <ALogP> (1,391)
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>  <Name> (1,391)
Amifostine .cdx

$$$$
Biapenem.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,392)
2326

>  <Formula> (1,392)
C15H18N4O4S

>  <MolWeight> (1,392)
350.39282

>  <Item Name> (1,392)
Biapenem

>  <Catalog Number> (1,392)
S1370

>  <Synonyms> (1,392)
L-627, LJC10627

>  <Target> (1,392)
Others

>  <Form> (1,392)
Free Base

>  <URL> (1,392)
http://www.selleckchem.com/products/Biapenem.html

>  <CAS Number> (1,392)
120410-24-4

>  <ALogP> (1,392)
-2.248

>  <HBA_Count> (1,392)
2

>  <HBD_Count> (1,392)
1

>  <Num_RotatableBonds> (1,392)
4

>  <Name> (1,392)
Biapenem.cdx

$$$$
Daptomycin.cdx
csChFnd80/10201610082D

115118  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,393)
2327

>  <Formula> (1,393)
C72H101N17O26

>  <MolWeight> (1,393)
1620.67064

>  <Item Name> (1,393)
Daptomycin

>  <Catalog Number> (1,393)
S1373

>  <Synonyms> (1,393)
LY146032

>  <Target> (1,393)
Others

>  <Form> (1,393)
Free Base

>  <URL> (1,393)
http://www.selleckchem.com/products/Daptomycin.html

>  <CAS Number> (1,393)
103060-53-3

>  <ALogP> (1,393)
-7.895

>  <HBA_Count> (1,393)
21

>  <HBD_Count> (1,393)
18

>  <Num_RotatableBonds> (1,393)
35

>  <Name> (1,393)
Daptomycin.cdx

$$$$
Teicoplanin.cdx
csChFnd80/10201610082D

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$$$$
Lomitapide.cdx
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>  <Target> (1,397)
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>  <CAS Number> (1,397)
182431-12-5

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Lomitapide.cdx

$$$$
Z-DEVD-FMK.cdx
csChFnd80/10201610082D

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Caspase-3 Inhibitor

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Caspase

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Free Base

>  <URL> (1,398)
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>  <CAS Number> (1,398)
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Z-DEVD-FMK.cdx

$$$$
PF-04449913.cdx
csChFnd80/10201610082D

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C21H22N6O

>  <MolWeight> (1,399)
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>  <Item Name> (1,399)
Glasdegib (PF-04449913)

>  <Catalog Number> (1,399)
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>  <Synonyms> (1,399)
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>  <Target> (1,399)
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>  <Name> (1,399)
PF-04449913.cdx

$$$$
Heparin sodium.cdx
csChFnd80/10201610082D

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csChFnd80/10201610082D

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csChFnd80/10201610082D

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Blasticidin S HCl

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>  <Synonyms> (1,403)
Blasticidine S HCl

>  <Target> (1,403)
DNA/RNA Synthesis

>  <Form> (1,403)
Salt

>  <URL> (1,403)
http://www.selleckchem.com/products/blasticidin-s-hcl.html

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3513-03-9

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Blasticidin S hydrochloride.cdx

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/10201610082D

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Hydroxychloroquine Sulfate

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N/A

>  <Target> (1,404)
Autophagy

>  <Form> (1,404)
Free Base

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Hydroxychloroquine sulfate.cdx

$$$$
Isepamicin sulfate.cdx
csChFnd80/10201610082D

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Isepamicin Sulphate

>  <Catalog Number> (1,405)
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>  <Synonyms> (1,405)
Isepamicine (Isepamycin, sch21420) Sulphate

>  <Target> (1,405)
Others

>  <Form> (1,405)
Free Base

>  <URL> (1,405)
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67814-76-0

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Isepamicin sulfate.cdx

$$$$
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csChFnd80/10201610082D

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>  <Formula> (1,406)
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TH588

>  <Catalog Number> (1,406)
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>  <Target> (1,406)
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>  <URL> (1,406)
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1609960-31-7

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TH588.cdx

$$$$
Salirasib.cdx
csChFnd80/10201610082D

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Rho

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

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Salirasib.cdx

$$$$
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LY-231514 Disodium Hydrate

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DHFR

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Free Base

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$$$$
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>  <Synonyms> (1,409)
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>  <Target> (1,409)
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>  <URL> (1,409)
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$$$$
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>  <Synonyms> (1,410)
N/A

>  <Target> (1,410)
CDK

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PF-00080665.cdx

$$$$
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C19H26ClNO6

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Naloxone HCl Dihydrate

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S4501

>  <Synonyms> (1,411)
N/A

>  <Target> (1,411)
Opioid Receptor

>  <Form> (1,411)
Salt

>  <URL> (1,411)
http://www.selleckchem.com/products/naloxone-hcl-dihydrate.html

>  <CAS Number> (1,411)
51481-60-8

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Naloxone HCl dihydrate.cdx

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/10201610082D

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>  <Formula> (1,412)
C22H28FNa2O8P

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>  <Item Name> (1,412)
Dexamethasone Sodium Phosphate

>  <Catalog Number> (1,412)
S4028

>  <Synonyms> (1,412)
N/A

>  <Target> (1,412)
IL Receptor

>  <Form> (1,412)
Free Base

>  <URL> (1,412)
http://www.selleckchem.com/products/dexamethasone-sodium-phosphate.html

>  <CAS Number> (1,412)
55203-24-2

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Dexamethasone sodium phosphate.cdx

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/10201610082D

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2347

>  <Formula> (1,413)
C16H31N2O8P

>  <MolWeight> (1,413)
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>  <Item Name> (1,413)
Oseltamivir Phosphate

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S2597

>  <Synonyms> (1,413)
N/A

>  <Target> (1,413)
Others

>  <Form> (1,413)
Free Base

>  <URL> (1,413)
http://www.selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

>  <CAS Number> (1,413)
204255-11-8

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S2597-Oseltamivir phosphate.cdx

$$$$
S4117.cdx
csChFnd80/10201610082D

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>  <Formula> (1,414)
C5H15N3O8P2

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>  <Item Name> (1,414)
Histamine Phosphate

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N/A

>  <Target> (1,414)
Histamine Receptor

>  <Form> (1,414)
Free Base

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51-74-1

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S4117.cdx

$$$$
AI-10-49.cdx
csChFnd80/10201610082D

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$$$$
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csChFnd80/10201610082D

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$$$$
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ERK

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csChFnd80/10201610082D

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C20H19FN8O2

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$$$$
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csChFnd80/10201610082D

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EGFR

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csChFnd80/10201610082D

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p53

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NSC59984.cdx

$$$$
Cucurbitacin B.cdx
csChFnd80/10201610082D

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Cucurbitacin B

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N/A

>  <Target> (1,446)
Microtubule Associated

>  <Form> (1,446)
Free Base

>  <URL> (1,446)
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>  <CAS Number> (1,446)
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>  <ALogP> (1,446)
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Cucurbitacin B.cdx

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/10201610082D

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>  <MolWeight> (1,447)
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N/A

>  <Target> (1,447)
Caspase

>  <Form> (1,447)
Free Base

>  <URL> (1,447)
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161401-82-7

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>  <Name> (1,447)
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx

$$$$
GlyH-101.cdx
csChFnd80/10201610082D

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>  <Formula> (1,448)
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>  <Synonyms> (1,448)
N/A

>  <Target> (1,448)
CFTR

>  <Form> (1,448)
Free Base

>  <URL> (1,448)
http://www.selleckchem.com/products/glyh-101.html

>  <CAS Number> (1,448)
328541-79-3

>  <ALogP> (1,448)
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GlyH-101.cdx

$$$$
KD025 (SLx-2119).cdx
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mTOR

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CC-223.cdx

$$$$
Chaetocin.cdx
csChFnd80/10201610082D

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Histone Methyltransferase

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Chaetocin.cdx

$$$$
Vacquinol-1 dihydrochloride.cdx
csChFnd80/10201610082D

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JNK

>  <Form> (1,459)
Salt

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Vacquinol-1 dihydrochloride.cdx

$$$$
Pimavanserin (ACP-103).cdx
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5-HT Receptor

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csChFnd80/10201610082D

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AZD3965.cdx
csChFnd80/10201610082D

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AZD3965.cdx

$$$$
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csChFnd80/10201610082D

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PD-1PD-L1 inhibitor 1.cdx

$$$$
LJH685.cdx
csChFnd80/10201610082D

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S6 Kinase

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Free Base

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1627710-50-2

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LJH685.cdx

$$$$
GSK2141795.cdx
csChFnd80/10201610082D

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C18H16Cl2F2N4O2

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GSK2141795

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S7492

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GSK795

>  <Target> (1,465)
Akt

>  <Form> (1,465)
Free Base

>  <URL> (1,465)
http://www.selleckchem.com/products/gsk2141795.html

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1047634-65-0

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GSK2141795.cdx

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,466)
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>  <Formula> (1,466)
C19H19ClN4O3

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Wnt agonist 1

>  <Catalog Number> (1,466)
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>  <Synonyms> (1,466)
N/A

>  <Target> (1,466)
Wnt/beta-catenin

>  <Form> (1,466)
Salt

>  <URL> (1,466)
http://www.selleckchem.com/products/wnt-agonist-1.html

>  <CAS Number> (1,466)
853220-52-7(free-base)

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Wnt agonist 1 HCl.cdx

$$$$
MCC950.cdx
csChFnd80/10201610082D

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>  <Formula> (1,467)
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MCC950 sodium salt

>  <Catalog Number> (1,467)
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>  <Synonyms> (1,467)
CP-456773

>  <Target> (1,467)
Others

>  <Form> (1,467)
Salt

>  <URL> (1,467)
http://www.selleckchem.com/products/mcc950-sodium-salt.html

>  <CAS Number> (1,467)
256373-96-3

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MCC950.cdx

$$$$
midostaurin(pkc412).cdx
csChFnd80/10201610082D

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$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/10201610082D

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$$$$
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S8241

>  <Synonyms> (1,500)
ACT-128800

>  <Target> (1,500)
S1P Receptor

>  <Form> (1,500)
Free Base

>  <URL> (1,500)
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>  <CAS Number> (1,500)
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$$$$
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SGI-7079.cdx

$$$$
ETC-1002.cdx
csChFnd80/10201610082D

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Bempedoic acid|ESP-55016

>  <Target> (1,502)
AMPK

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Free Base

>  <URL> (1,502)
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738606-46-7

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ETC-1002.cdx

$$$$
GSK1016790A.cdx
csChFnd80/10201610082D

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$$$$
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$$$$
2,2,2-Tribromoethanol.cdx
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M  END
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>  <Formula> (1,505)
C2H3Br3O

>  <MolWeight> (1,505)
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>  <Item Name> (1,505)
2,2,2-Tribromoethanol

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S4508

>  <Synonyms> (1,505)
TBE, Tribromoethanol

>  <Target> (1,505)
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Free Base

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75-80-9

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>  <Name> (1,505)
2,2,2-Tribromoethanol.cdx

$$$$
17-Hydroxyprogesterone.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,506)
2444

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C21H30O3

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>  <Item Name> (1,506)
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>  <Synonyms> (1,506)
N/A

>  <Target> (1,506)
Estrogen/progestogen Receptor

>  <Form> (1,506)
Free Base

>  <URL> (1,506)
http://www.selleckchem.com/products/17-hydroxyprogesterone.html

>  <CAS Number> (1,506)
68-96-2

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17-Hydroxyprogesterone.cdx

$$$$
YAP-TEAD Inhibitor 1 (Peptide 17).cdx
csChFnd80/10201610082D

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$$$$
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ERK

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Pluripotin (SC1).cdx

$$$$
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csChFnd80/10201610082D

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AG-221 (Enasidenib).cdx

$$$$
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csChFnd80/10201610082D

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C16H16N5NaO7S2

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Cefotaxime sodium

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S4517

>  <Synonyms> (1,514)
N/A

>  <Target> (1,514)
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Salt

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64485-93-4

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$$$$
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csChFnd80/10201610082D

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C12H11N5

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N/A

>  <Target> (1,515)
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>  <Form> (1,515)
Free Base

>  <URL> (1,515)
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1214-39-7

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$$$$
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csChFnd80/10201610082D

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>  <Formula> (1,516)
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para-Aminobenzoic acid

>  <Target> (1,516)
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Free Base

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150-13-0

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4-Aminobenzoic acid.cdx

$$$$
Fenofibric acid.cdx
csChFnd80/10201610082D

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2456

>  <Formula> (1,517)
C17H15ClO4

>  <MolWeight> (1,517)
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>  <Item Name> (1,517)
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S4527

>  <Synonyms> (1,517)
NSC 281318, Trilipix, FNF acid

>  <Form> (1,517)
Free Base

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>  <CAS Number> (1,517)
42017-89-0

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csChFnd80/10201610082D

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2457

>  <Formula> (1,518)
C16H14O3

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Fenbufen

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S4526

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Lederfen, CL-82204

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COX

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Free Base

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36330-85-5

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Fenbufen.cdx

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C-DIM12.cdx
csChFnd80/10201610082D

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$$$$
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67-45-8

>  <ALogP> (1,522)
1.1

>  <HBA_Count> (1,522)
4

>  <HBD_Count> (1,522)
0

>  <Num_RotatableBonds> (1,522)
3

>  <Name> (1,522)
Furazolidone.cdx

$$$$
Citric acid trilithium salt tetrahydrate.cdx
csChFnd80/10201610082D

 20 15  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,523)
2462

>  <Formula> (1,523)
C6H13Li3O11

>  <MolWeight> (1,523)
281.98382

>  <Item Name> (1,523)
Citric acid trilithium salt tetrahydrate

>  <Catalog Number> (1,523)
S4519

>  <Synonyms> (1,523)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (1,523)
Others

>  <Form> (1,523)
Free Base

>  <URL> (1,523)
http://www.selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

>  <CAS Number> (1,523)
6080-58-6

>  <ALogP> (1,523)
-1.875

>  <HBA_Count> (1,523)
6

>  <HBD_Count> (1,523)
0

>  <Num_RotatableBonds> (1,523)
8

>  <Name> (1,523)
Citric acid trilithium salt tetrahydrate.cdx

$$$$
4-Aminoantipyrine.cdx
csChFnd80/10201610082D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4537    4.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    5.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    5.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7610    6.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
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  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,524)
2463

>  <Formula> (1,524)
C11H13N3O

>  <MolWeight> (1,524)
203.24042

>  <Item Name> (1,524)
4-Aminoantipyrine

>  <Catalog Number> (1,524)
S4509

>  <Synonyms> (1,524)
Ampyrone, NSC 60242, Metapirazone, Solnapyrin-A, Solvapyrin-A, Minoazophene, Aminoazophene, Aminoant

>  <Target> (1,524)
Orhers

>  <Form> (1,524)
Free Base

>  <URL> (1,524)
http://www.selleckchem.com/products/4-aminoantipyrine.html

>  <CAS Number> (1,524)
83-07-8

>  <ALogP> (1,524)
0.021

>  <HBA_Count> (1,524)
1

>  <HBD_Count> (1,524)
1

>  <Num_RotatableBonds> (1,524)
1

>  <Name> (1,524)
4-Aminoantipyrine.cdx

$$$$
Ethylparaben.cdx
csChFnd80/10201610082D

 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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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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M  END
>  <Mol_ID> (1,525)
2464

>  <Formula> (1,525)
C9H10O3

>  <MolWeight> (1,525)
166.1739

>  <Item Name> (1,525)
Ethylparaben

>  <Catalog Number> (1,525)
S4525

>  <Synonyms> (1,525)
Ethyl parahydroxybenzoate, Ethyl 4-hydroxybenzoate

>  <Target> (1,525)
Others

>  <Form> (1,525)
Free Base

>  <URL> (1,525)
http://www.selleckchem.com/products/ethylparaben.html

>  <CAS Number> (1,525)
120-47-8

>  <ALogP> (1,525)
1.792

>  <HBA_Count> (1,525)
2

>  <HBD_Count> (1,525)
1

>  <Num_RotatableBonds> (1,525)
3

>  <Name> (1,525)
Ethylparaben.cdx

$$$$
Iopamidol.cdx
csChFnd80/10201610082D

 31 31  0  0  0  0  0  0  0  0999 V2000
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   12.1247    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,526)
2465

>  <Formula> (1,526)
C17H22I3N3O8

>  <MolWeight> (1,526)
777.08529

>  <Item Name> (1,526)
Iopamidol

>  <Catalog Number> (1,526)
S4532

>  <Synonyms> (1,526)
Iopamiro, Isovue, Iopamiron, Niopam, Solutrast

>  <Target> (1,526)
Others

>  <Form> (1,526)
Free Base

>  <URL> (1,526)
http://www.selleckchem.com/products/iopamidol.html

>  <CAS Number> (1,526)
60166-93-0

>  <ALogP> (1,526)
-1.187

>  <HBA_Count> (1,526)
3

>  <HBD_Count> (1,526)
8

>  <Num_RotatableBonds> (1,526)
10

>  <Name> (1,526)
Iopamidol.cdx

$$$$
Nitrofurantoin.cdx
csChFnd80/10201610082D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6116    2.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,527)
2466

>  <Formula> (1,527)
C8H6N4O5

>  <MolWeight> (1,527)
238.15704

>  <Item Name> (1,527)
Nitrofurantoin

>  <Catalog Number> (1,527)
S4536

>  <Synonyms> (1,527)
Macrodantin, Furadantine, Furadonine

>  <Target> (1,527)
Others

>  <Form> (1,527)
Free Base

>  <URL> (1,527)
http://www.selleckchem.com/products/nitrofurantoin.html

>  <CAS Number> (1,527)
67-20-9

>  <ALogP> (1,527)
0.105

>  <HBA_Count> (1,527)
4

>  <HBD_Count> (1,527)
1

>  <Num_RotatableBonds> (1,527)
3

>  <Name> (1,527)
Nitrofurantoin.cdx

$$$$
SBI-0640756.cdx
csChFnd80/10201610082D

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Dehydroacetic acid.cdx
csChFnd80/10201610082D

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Biocide 470F, Methylacetopyronone

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Free Base

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$$$$
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csChFnd80/10201610082D

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Acetylleucine.cdx
csChFnd80/10201610082D

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csChFnd80/10201610082D

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Bucetin.cdx
csChFnd80/10201610082D

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Bithionol.cdx
csChFnd80/10201610082D

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cAMP

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>  <Name> (1,534)
Bithionol.cdx

$$$$
Resorcinol.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,535)
2474

>  <Formula> (1,535)
C6H6O2

>  <MolWeight> (1,535)
110.11064

>  <Item Name> (1,535)
Resorcinol

>  <Catalog Number> (1,535)
S4579

>  <Synonyms> (1,535)
m-dihydroxybenzene, 3-hydroxyphenol

>  <Target> (1,535)
Others

>  <Form> (1,535)
Free Base

>  <URL> (1,535)
http://www.selleckchem.com/products/resorcinol.html

>  <CAS Number> (1,535)
108-46-3

>  <ALogP> (1,535)
1.346

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>  <Name> (1,535)
Resorcinol.cdx

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,536)
2475

>  <Formula> (1,536)
CH7ClN4

>  <MolWeight> (1,536)
110.54608

>  <Item Name> (1,536)
Aminoguanidine (hydrochloride)

>  <Catalog Number> (1,536)
S4548

>  <Synonyms> (1,536)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (1,536)
Others

>  <Form> (1,536)
Salt

>  <URL> (1,536)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

>  <CAS Number> (1,536)
1937-19-5

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>  <Name> (1,536)
Aminoguanidine (hydrochloride).cdx

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,537)
2476

>  <Formula> (1,537)
C16H29N3O8

>  <MolWeight> (1,537)
391.41676

>  <Item Name> (1,537)
Diethylcarbamazine (citrate)

>  <Catalog Number> (1,537)
S4564

>  <Synonyms> (1,537)
N/A

>  <Target> (1,537)
Others

>  <Form> (1,537)
Free Base

>  <URL> (1,537)
http://www.selleckchem.com/products/diethylcarbamazine-citrate.html

>  <CAS Number> (1,537)
1642-54-2

>  <ALogP> (1,537)
-3.918

>  <HBA_Count> (1,537)
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>  <HBD_Count> (1,537)
0

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>  <Name> (1,537)
Diethylcarbamazine (citrate).cdx

$$$$
Danthron.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,538)
2477

>  <Formula> (1,538)
C14H8O4

>  <MolWeight> (1,538)
240.21092

>  <Item Name> (1,538)
Danthron

>  <Catalog Number> (1,538)
S4561

>  <Synonyms> (1,538)
chrysazin, Antrapurol

>  <Target> (1,538)
Others

>  <Form> (1,538)
Free Base

>  <URL> (1,538)
http://www.selleckchem.com/products/danthron.html

>  <CAS Number> (1,538)
117-10-2

>  <ALogP> (1,538)
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2

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>  <Name> (1,538)
Danthron.cdx

$$$$
Trihexyphenidyl (hydrochloride).cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,539)
2478

>  <Formula> (1,539)
C20H32ClNO

>  <MolWeight> (1,539)
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>  <Item Name> (1,539)
Trihexyphenidyl hydrochloride

>  <Catalog Number> (1,539)
S4542

>  <Synonyms> (1,539)
Benzhexol hydrochloride, Artane hydrochloride

>  <Target> (1,539)
AChR

>  <Form> (1,539)
Salt

>  <URL> (1,539)
http://www.selleckchem.com/products/trihexyphenidyl-hydrochloride.html

>  <CAS Number> (1,539)
52-49-3

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0

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>  <Name> (1,539)
Trihexyphenidyl (hydrochloride).cdx

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,540)
2479

>  <Formula> (1,540)
C14H24Cl2N2O3

>  <MolWeight> (1,540)
339.25796

>  <Item Name> (1,540)
Trimetazidine dihydrochloride

>  <Catalog Number> (1,540)
S4543

>  <Synonyms> (1,540)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (1,540)
Others

>  <Form> (1,540)
Salt

>  <URL> (1,540)
http://www.selleckchem.com/products/trimetazidine-dihydrochloride.html

>  <CAS Number> (1,540)
13171-25-0

>  <ALogP> (1,540)
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Trimetazidine (dihydrochloride).cdx

$$$$
Pantoprazole sodium.cdx
csChFnd80/10201610082D

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Pantoprazole sodium

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S4538

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SKF96022 sodium, BY-1023 sodium

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Proton Pump

>  <Form> (1,541)
Free Base

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http://www.selleckchem.com/products/pantoprazole-sodium.html

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Pantoprazole sodium.cdx

$$$$
Salicylic acid.cdx
csChFnd80/10201610082D

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2-Hydroxybenzoic acid

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COX

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$$$$
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csChFnd80/10201610082D

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BI-78D3

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N/A

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JNK

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Free Base

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BI-78D3.cdx

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csChFnd80/10201610082D

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FCCP

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S8276

>  <Synonyms> (1,544)
Trifluoromethoxy carbonylcyanide phenylhydrazone

>  <Target> (1,544)
ATPase

>  <Form> (1,544)
Free Base

>  <URL> (1,544)
http://www.selleckchem.com/products/fccp.html

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370-86-5

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FCCP.cdx

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csChFnd80/10201610082D

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ONO5046, LY544349, EI546

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Serine Protease

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$$$$
FPS-ZM1.cdx
csChFnd80/10201610082D

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PF-8380.cdx

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Methylene Blue.cdx
csChFnd80/10201610082D

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Methylene Blue

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Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

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Free Base

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61-73-4

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Methylene Blue.cdx

$$$$
APTSTAT3-9R.cdx
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M  END
>  <Mol_ID> (1,549)
2488

>  <Formula> (1,549)
C223H330N80O51

>  <MolWeight> (1,549)
4947.5117

>  <Item Name> (1,549)
APTSTAT3-9R

>  <Catalog Number> (1,549)
S8197

>  <Synonyms> (1,549)
N/A

>  <Target> (1,549)
STAT

>  <Form> (1,549)
Free Base

>  <URL> (1,549)
http://www.selleckchem.com/products/aptstat3-9r.html

>  <CAS Number> (1,549)
C223H330N80O51

>  <ALogP> (1,549)
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>  <HBA_Count> (1,549)
45

>  <HBD_Count> (1,549)
74

>  <Num_RotatableBonds> (1,549)
170

>  <Name> (1,549)
APTSTAT3-9R.cdx

$$$$
ReACp53.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,558)
2497

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C19H27N3O2

>  <MolWeight> (1,558)
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>  <Item Name> (1,558)
A-366

>  <Catalog Number> (1,558)
S7572

>  <Synonyms> (1,558)
N/A

>  <Target> (1,558)
Histone Methyltransferase

>  <Form> (1,558)
Free Base

>  <URL> (1,558)
http://www.selleckchem.com/products/a-366.html

>  <CAS Number> (1,558)
1527503-11-2

>  <ALogP> (1,558)
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A-366.cdx

$$$$
Carsalam.cdx
csChFnd80/10201610082D

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2498

>  <Formula> (1,559)
C8H5NO3

>  <MolWeight> (1,559)
163.1302

>  <Item Name> (1,559)
Carsalam

>  <Catalog Number> (1,559)
S4555

>  <Synonyms> (1,559)
Carbonylsalicylamide

>  <Target> (1,559)
Others

>  <Form> (1,559)
Free Base

>  <URL> (1,559)
http://www.selleckchem.com/products/carsalam.html

>  <CAS Number> (1,559)
2037-95-8

>  <ALogP> (1,559)
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>  <Name> (1,559)
Carsalam.cdx

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/10201610082D

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C12H18O2

>  <MolWeight> (1,560)
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>  <Item Name> (1,560)
Hexylresorcinol

>  <Catalog Number> (1,560)
S4571

>  <Synonyms> (1,560)
4-Hexylresorcinol

>  <Target> (1,560)
Others

>  <Form> (1,560)
Free Base

>  <URL> (1,560)
http://www.selleckchem.com/products/hexylresorcinol.html

>  <CAS Number> (1,560)
136-77-6

>  <ALogP> (1,560)
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>  <Name> (1,560)
S4571 Hexylresorcinol.cdx

$$$$
S4569 Fluphenazine (dihydrochloride).cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,561)
2500

>  <Formula> (1,561)
C22H28Cl2F3N3OS

>  <MolWeight> (1,561)
510.4434296

>  <Item Name> (1,561)
Fluphenazine (dihydrochloride)

>  <Catalog Number> (1,561)
S4569

>  <Synonyms> (1,561)
Prolixin

>  <Target> (1,561)
Dopamine Receptor

>  <Form> (1,561)
Salt

>  <URL> (1,561)
http://www.selleckchem.com/products/fluphenazine-dihydrochloride.html

>  <CAS Number> (1,561)
146-56-5

>  <ALogP> (1,561)
5.199

>  <HBA_Count> (1,561)
0

>  <HBD_Count> (1,561)
1

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>  <Name> (1,561)
S4569 Fluphenazine (dihydrochloride).cdx

$$$$
S4566 DL-Panthenol.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,562)
2501

>  <Formula> (1,562)
C9H19NO4

>  <MolWeight> (1,562)
205.25146

>  <Item Name> (1,562)
DL-Panthenol

>  <Catalog Number> (1,562)
S4566

>  <Synonyms> (1,562)
DL-Pantothenol, DL-Pantothenyl alcohol

>  <Target> (1,562)
Others

>  <Form> (1,562)
Free Base

>  <URL> (1,562)
http://www.selleckchem.com/products/dl-panthenol.html

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16485-10-2

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S4566 DL-Panthenol.cdx

$$$$
S4565 Diiodohydroxyquinoline.cdx
csChFnd80/10201610082D

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C9H5I2NO

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>  <Item Name> (1,563)
Diiodohydroxyquinoline

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S4565

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Iodoquinol

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Others

>  <Form> (1,563)
Free Base

>  <URL> (1,563)
http://www.selleckchem.com/products/diiodohydroxyquinoline.html

>  <CAS Number> (1,563)
83-73-8

>  <ALogP> (1,563)
2.93

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$$$$
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csChFnd80/10201610082D

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S4559 Cloxiquine.cdx

$$$$
S4558 Citiolone.cdx
csChFnd80/10201610082D

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S4558 Citiolone.cdx

$$$$
S4556 Carzenide.cdx
csChFnd80/10201610082D

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S4556 Carzenide.cdx

$$$$
S4553 Bronopol.cdx
csChFnd80/10201610082D

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S4553 Bronopol.cdx

$$$$
S4549 Antimonyl (potassium tartrate trihydrate).cdx
csChFnd80/10201610082D

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C8H10K2O15Sb2

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S4549

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Tartar emetic

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Free Base

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28300-74-5

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S4549 Antimonyl (potassium tartrate trihydrate).cdx

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/10201610082D

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S4516 (+)-Camphor.cdx

$$$$
S4594 Cephalothin.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,570)
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>  <Formula> (1,570)
C16H15N2NaO6S2

>  <MolWeight> (1,570)
418.41987

>  <Item Name> (1,570)
Cephalothin

>  <Catalog Number> (1,570)
S4594

>  <Synonyms> (1,570)
Cefalotin

>  <Target> (1,570)
Others

>  <Form> (1,570)
Free Base

>  <URL> (1,570)
http://www.selleckchem.com/products/cephalothin.html

>  <CAS Number> (1,570)
58-71-9

>  <ALogP> (1,570)
-1.067

>  <HBA_Count> (1,570)
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>  <HBD_Count> (1,570)
1

>  <Num_RotatableBonds> (1,570)
7

>  <Name> (1,570)
S4594 Cephalothin.cdx

$$$$
S4593 Chlormadinone acetate.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,571)
2510

>  <Formula> (1,571)
C23H29ClO4

>  <MolWeight> (1,571)
404.92696

>  <Item Name> (1,571)
Chlormadinone acetate

>  <Catalog Number> (1,571)
S4593

>  <Synonyms> (1,571)
Gestafortin

>  <Target> (1,571)
Others

>  <Form> (1,571)
Free Base

>  <URL> (1,571)
http://www.selleckchem.com/products/chlormadinone-acetate.html

>  <CAS Number> (1,571)
302-22-7

>  <ALogP> (1,571)
3.428

>  <HBA_Count> (1,571)
4

>  <HBD_Count> (1,571)
0

>  <Num_RotatableBonds> (1,571)
3

>  <Name> (1,571)
S4593 Chlormadinone acetate.cdx

$$$$
Tyloxapol.cdx
csChFnd80/10201610082D

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A   61
m
A   62
m
A   63
m
A   64
n
A   65
m=6-8;n<=5
M  END
>  <Mol_ID> (1,572)
2511

>  <Formula> (1,572)
C51H80O6R5

>  <MolWeight> (1,572)
789.1773

>  <Item Name> (1,572)
Tyloxapol

>  <Catalog Number> (1,572)
S4578

>  <Synonyms> (1,572)
Triton WR1339

>  <Target> (1,572)
Others

>  <Form> (1,572)
Free Base

>  <URL> (1,572)
http://www.selleckchem.com/products/tyloxapol.html

>  <CAS Number> (1,572)
25301-02-4

>  <ALogP> (1,572)
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>  <HBA_Count> (1,572)
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>  <HBD_Count> (1,572)
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>  <Name> (1,572)
Tyloxapol.cdx

$$$$
Halothane.cdx
csChFnd80/10201610082D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,573)
2512

>  <Formula> (1,573)
C2HBrClF3

>  <MolWeight> (1,573)
197.3815496

>  <Item Name> (1,573)
Halothane

>  <Catalog Number> (1,573)
S4570

>  <Synonyms> (1,573)
Narcotane

>  <Target> (1,573)
Others

>  <Form> (1,573)
Free Base

>  <URL> (1,573)
http://www.selleckchem.com/products/halothane.html

>  <CAS Number> (1,573)
151-67-7

>  <ALogP> (1,573)
2.509

>  <HBA_Count> (1,573)
0

>  <HBD_Count> (1,573)
0

>  <Num_RotatableBonds> (1,573)
1

>  <Name> (1,573)
Halothane.cdx

$$$$
Terpin (hydrate).cdx
csChFnd80/10201610082D

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csChFnd80/10201610082D

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N/A

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Salt

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csChFnd80/10201610082D

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C7H8O

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Benzyl alcohol

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Phenylmethanol, Benzenemethanol, Phenylcarbinol, Benzoyl alcohol

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Free Base

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S4600 Benzyl alcohol.cdx

$$$$
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csChFnd80/10201610082D

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Ascabiol, Novoscabin, Scabitox, Benzoic acid benzyl ester

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Free Base

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S4599 Benzyl benzoate.cdx

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csChFnd80/10201610082D

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Lercanidipine (hydrochloride)

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Zanidip (hydrochloride), Masnidipine (hydrochloride)

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Calcium Channel

>  <Form> (1,583)
Salt

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S4597 Lercanidipine (hydrochloride).cdx

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453.4496

>  <Item Name> (1,584)
Cefixime

>  <Catalog Number> (1,584)
S4596

>  <Synonyms> (1,584)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (1,584)
Others

>  <Form> (1,584)
Free Base

>  <URL> (1,584)
http://www.selleckchem.com/products/cefixime.html

>  <CAS Number> (1,584)
79350-37-1

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S4596 Cefixime.cdx

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/10201610082D

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2525

>  <Formula> (1,585)
C14H13N8NaO4S3

>  <MolWeight> (1,585)
476.48899

>  <Item Name> (1,585)
Cefazolin Sodium

>  <Catalog Number> (1,585)
S4595

>  <Synonyms> (1,585)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (1,585)
Others

>  <Form> (1,585)
Free Base

>  <URL> (1,585)
http://www.selleckchem.com/products/cefazolin-sodium.html

>  <CAS Number> (1,585)
27164-46-1

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>  <Name> (1,585)
S4595 Cefazolin (sodium).cdx

$$$$
S4591 Nitroxoline.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,586)
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>  <Formula> (1,586)
C9H6N2O3

>  <MolWeight> (1,586)
190.15554

>  <Item Name> (1,586)
Nitroxoline

>  <Catalog Number> (1,586)
S4591

>  <Synonyms> (1,586)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (1,586)
Others

>  <Form> (1,586)
Free Base

>  <URL> (1,586)
http://www.selleckchem.com/products/nitroxoline.html

>  <CAS Number> (1,586)
4008-48-4

>  <ALogP> (1,586)
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1

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1

>  <Name> (1,586)
S4591 Nitroxoline.cdx

$$$$
S4585 Succinylsulfathiazole.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,587)
2527

>  <Formula> (1,587)
C13H13N3O5S2

>  <MolWeight> (1,587)
355.38942

>  <Item Name> (1,587)
Succinylsulfathiazole

>  <Catalog Number> (1,587)
S4585

>  <Synonyms> (1,587)
Succinylsulphathiazole

>  <Target> (1,587)
Others

>  <Form> (1,587)
Free Base

>  <URL> (1,587)
http://www.selleckchem.com/products/succinylsulfathiazole.html

>  <CAS Number> (1,587)
116-43-8

>  <ALogP> (1,587)
0.28

>  <HBA_Count> (1,587)
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2

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>  <Name> (1,587)
S4585 Succinylsulfathiazole.cdx

$$$$
S4584 Butylparaben.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,588)
2528

>  <Formula> (1,588)
C11H14O3

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>  <Item Name> (1,588)
Butylparaben

>  <Catalog Number> (1,588)
S4584

>  <Synonyms> (1,588)
Butyl parahydroxybenzoate, Butyl paraben, Butyl 4-hydroxybenzoate

>  <Target> (1,588)
Others

>  <Form> (1,588)
Free Base

>  <URL> (1,588)
http://www.selleckchem.com/products/butylparaben.html

>  <CAS Number> (1,588)
94-26-8

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2

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1

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>  <Name> (1,588)
S4584 Butylparaben.cdx

$$$$
S4583 Butamben.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,589)
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>  <Formula> (1,589)
C11H15NO2

>  <MolWeight> (1,589)
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>  <Item Name> (1,589)
Butamben

>  <Catalog Number> (1,589)
S4583

>  <Synonyms> (1,589)
Butyl 4-aminobenzoate

>  <Target> (1,589)
Others

>  <Form> (1,589)
Free Base

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

>  <CAS Number> (1,589)
94-25-7

>  <ALogP> (1,589)
2.267

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2

>  <HBD_Count> (1,589)
1

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>  <Name> (1,589)
S4583 Butamben.cdx

$$$$
S4580 Hydroquinone.cdx
csChFnd80/10201610082D

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>  <Formula> (1,590)
C6H6O2

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>  <Item Name> (1,590)
Hydroquinone

>  <Catalog Number> (1,590)
S4580

>  <Synonyms> (1,590)
Quinol, 1,4-Benzenediol, 1,4-Dihydroxybenzene, HQ

>  <Target> (1,590)
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>  <Form> (1,590)
Free Base

>  <URL> (1,590)
http://www.selleckchem.com/products/hydroquinone.html

>  <CAS Number> (1,590)
123-31-9

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S4580 Hydroquinone.cdx

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/10201610082D

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>  <Formula> (1,591)
C13H12N2O3S

>  <MolWeight> (1,591)
276.31098

>  <Item Name> (1,591)
Sulfabenzamide

>  <Catalog Number> (1,591)
S4576

>  <Synonyms> (1,591)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (1,591)
Others

>  <Form> (1,591)
Free Base

>  <URL> (1,591)
http://www.selleckchem.com/products/sulfabenzamide.html

>  <CAS Number> (1,591)
127-71-9

>  <ALogP> (1,591)
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>  <Name> (1,591)
S4576 Sulfabenzamide.cdx

$$$$
S4575 Pralidoxime (chloride).cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,592)
2532

>  <Formula> (1,592)
C7H9ClN2O

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>  <Item Name> (1,592)
Pralidoxime (chloride)

>  <Catalog Number> (1,592)
S4575

>  <Synonyms> (1,592)
2-PAM (chloride)

>  <Target> (1,592)
Others

>  <Form> (1,592)
Free Base

>  <URL> (1,592)
http://www.selleckchem.com/products/pralidoxime-chloride.html

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51-15-0

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S4575 Pralidoxime (chloride).cdx

$$$$
Cefuroxime sodium.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,593)
2533

>  <Formula> (1,593)
C16H15N4NaO8S

>  <MolWeight> (1,593)
446.36707

>  <Item Name> (1,593)
Cefuroxime sodium

>  <Catalog Number> (1,593)
S4620

>  <Synonyms> (1,593)
N/A

>  <Target> (1,593)
Others

>  <Form> (1,593)
Free Base

>  <URL> (1,593)
http://www.selleckchem.com/products/cefuroxime-sodium.html

>  <CAS Number> (1,593)
56238-63-2

>  <ALogP> (1,593)
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>  <Name> (1,593)
Cefuroxime sodium.cdx

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,594)
2534

>  <Formula> (1,594)
C20H27ClN2O4

>  <MolWeight> (1,594)
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>  <Item Name> (1,594)
Itopride hydrochloride

>  <Catalog Number> (1,594)
S4619

>  <Synonyms> (1,594)
Ganaton, HSR803

>  <Target> (1,594)
AChR

>  <Form> (1,594)
Salt

>  <URL> (1,594)
http://www.selleckchem.com/products/itopride-hydrochloride.html

>  <CAS Number> (1,594)
122892-31-3

>  <ALogP> (1,594)
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S4619 Itopride hydrochloride.cdx

$$$$
S4574 Piperazine.cdx
csChFnd80/10201610082D

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2535

>  <Formula> (1,595)
C4H10N2

>  <MolWeight> (1,595)
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Piperazine

>  <Catalog Number> (1,595)
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>  <Synonyms> (1,595)
1,4-Diazacyclohexane, Diethylenediamine, exahydropyrazine, Piperazidine

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>  <Form> (1,595)
Free Base

>  <URL> (1,595)
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110-85-0

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S4574 Piperazine.cdx

$$$$
Sisomicin sulfate.cdx
csChFnd80/10201610082D

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Sisomicin sulfate.cdx

$$$$
S4589 Amodiaquin (dihydrochloride dihydrate).cdx
csChFnd80/10201610082D

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Salt

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6398-98-7

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S4589 Amodiaquin (dihydrochloride dihydrate).cdx

$$$$
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M  END
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C19H13NO4

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NQDI-1

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S8289

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N/A

>  <Target> (1,598)
Caspase

>  <Form> (1,598)
Free Base

>  <URL> (1,598)
http://www.selleckchem.com/products/nqdi-1.html

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175026-96-7

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NQDI-1.cdx

$$$$
S4632 Hexachlorophene.cdx
csChFnd80/10201610082D

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M  END
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2540

>  <Formula> (1,599)
C13H6Cl6O2

>  <MolWeight> (1,599)
406.90354

>  <Item Name> (1,599)
Hexachlorophene

>  <Catalog Number> (1,599)
S4632

>  <Synonyms> (1,599)
Hexachlorofen, Fostril, Nabac, pHisoHex

>  <Target> (1,599)
Potassium Channel

>  <Form> (1,599)
Free Base

>  <URL> (1,599)
http://www.selleckchem.com/products/hexachlorophene.html

>  <CAS Number> (1,599)
70-30-4

>  <ALogP> (1,599)
7.307

>  <HBA_Count> (1,599)
0

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2

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2

>  <Name> (1,599)
S4632 Hexachlorophene.cdx

$$$$
S4630 Diazoxide.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,600)
2541

>  <Formula> (1,600)
C8H7ClN2O2S

>  <MolWeight> (1,600)
230.67138

>  <Item Name> (1,600)
Diazoxide

>  <Catalog Number> (1,600)
S4630

>  <Synonyms> (1,600)
Sch-6783, SRG-95213, Proglycem

>  <Target> (1,600)
Potassium Channel

>  <Form> (1,600)
Free Base

>  <URL> (1,600)
http://www.selleckchem.com/products/diazoxide.html

>  <CAS Number> (1,600)
364-98-7

>  <ALogP> (1,600)
1.196

>  <HBA_Count> (1,600)
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1

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>  <Name> (1,600)
S4630 Diazoxide.cdx

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,601)
2542

>  <Formula> (1,601)
C23H21ClO3

>  <MolWeight> (1,601)
380.86404

>  <Item Name> (1,601)
Chlorotrianisene

>  <Catalog Number> (1,601)
S4629

>  <Synonyms> (1,601)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (1,601)
Estrogen/progestogen Receptor

>  <Form> (1,601)
Free Base

>  <URL> (1,601)
http://www.selleckchem.com/products/chlorotrianisene.html

>  <CAS Number> (1,601)
569-57-3

>  <ALogP> (1,601)
5.614

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0

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>  <Name> (1,601)
S4629 Chlorotrianisene.cdx

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/10201610082D

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2543

>  <Formula> (1,602)
C23H20N2O3S

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404.4815

>  <Item Name> (1,602)
(+/-)-Sulfinpyrazone

>  <Catalog Number> (1,602)
S4628

>  <Synonyms> (1,602)
G-28315, NSC 75925

>  <Target> (1,602)
COX

>  <Form> (1,602)
Free Base

>  <URL> (1,602)
http://www.selleckchem.com/products/sulfinpyrazone.html

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57-96-5

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S4628 (+-)-Sulfinpyrazone.cdx

$$$$
S4626 ETHOSUXIMIDE.cdx
csChFnd80/10201610082D

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2544

>  <Formula> (1,603)
C7H11NO2

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>  <Item Name> (1,603)
Ethosuximide

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S4626

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N/A

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Others

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Free Base

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77-67-8

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S4626 ETHOSUXIMIDE.cdx

$$$$
S4618 Fenoldopam (mesylate).cdx
csChFnd80/10201610082D

 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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    6.1061    8.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  1 11  2  0  0  0  0
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  2 13  1  0  0  0  0
  8 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  1  0  0  0  0
M  END
>  <Mol_ID> (1,604)
2545

>  <Formula> (1,604)
C17H20ClNO6S

>  <MolWeight> (1,604)
401.8618

>  <Item Name> (1,604)
Fenoldopam (mesylate)

>  <Catalog Number> (1,604)
S4618

>  <Synonyms> (1,604)
SKF 82526 (mesylate), Fenoldopam methanesulfonate, Corlopam mesylate

>  <Target> (1,604)
Dopamine Receptor

>  <Form> (1,604)
methanesulfonat

>  <URL> (1,604)
http://www.selleckchem.com/products/fenoldopam-mesylate.html

>  <CAS Number> (1,604)
67227-57-0

>  <ALogP> (1,604)
2.639

>  <HBA_Count> (1,604)
0

>  <HBD_Count> (1,604)
4

>  <Num_RotatableBonds> (1,604)
1

>  <Name> (1,604)
S4618 Fenoldopam (mesylate).cdx

$$$$
S4617 Dextromethorphan hydrobromide hydrate.cdx
csChFnd80/10201610082D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.6599    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    5.0112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5000    5.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.2236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3  5  1  0  0  0  0
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  6 11  1  0  0  0  0
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 20 21  1  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> (1,605)
2546

>  <Formula> (1,605)
C18H28BrNO2

>  <MolWeight> (1,605)
370.32442

>  <Item Name> (1,605)
Dextromethorphan (hydrobromide hydrate)

>  <Catalog Number> (1,605)
S4617

>  <Synonyms> (1,605)
Dextromethorphan hydrobromide monohydrate

>  <Target> (1,605)
Others

>  <Form> (1,605)
hydrobromide

>  <URL> (1,605)
http://www.selleckchem.com/products/dextromethorphan-hydrobromide-hydrate.html

>  <CAS Number> (1,605)
6700-34-1

>  <ALogP> (1,605)
3.958

>  <HBA_Count> (1,605)
1

>  <HBD_Count> (1,605)
0

>  <Num_RotatableBonds> (1,605)
1

>  <Name> (1,605)
S4617 Dextromethorphan hydrobromide hydrate.cdx

$$$$
S4616 Nandrolone decanoate.cdx
csChFnd80/10201610082D

 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
    6.1059    2.0950    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
    4.9005    2.8196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1059    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6949    2.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.9005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1972    7.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6984   11.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1219   12.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9012   14.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    1.3848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 34  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  1  0  0  0
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 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
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 13 15  1  0  0  0  0
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 15 18  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,606)
2547

>  <Formula> (1,606)
C28H44O3

>  <MolWeight> (1,606)
428.64716

>  <Item Name> (1,606)
Nandrolone decanoate

>  <Catalog Number> (1,606)
S4616

>  <Synonyms> (1,606)
Deca Durabolin, 19-Nortestosterone decanoate, Retabolil

>  <Target> (1,606)
Others

>  <Form> (1,606)
Free Base

>  <URL> (1,606)
http://www.selleckchem.com/products/nandrolone-decanoate.html

>  <CAS Number> (1,606)
360-70-3

>  <ALogP> (1,606)
7.506

>  <HBA_Count> (1,606)
3

>  <HBD_Count> (1,606)
0

>  <Num_RotatableBonds> (1,606)
10

>  <Name> (1,606)
S4616 Nandrolone decanoate.cdx

$$$$
Tubercidin.cdx
csChFnd80/10201610082D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2566    6.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13 12  1  1  0  0  0
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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,607)
2548

>  <Formula> (1,607)
C11H14N4O4

>  <MolWeight> (1,607)
266.25326

>  <Item Name> (1,607)
Tubercidin

>  <Catalog Number> (1,607)
S8095

>  <Synonyms> (1,607)
7-deaza-adenosine

>  <Target> (1,607)
Others

>  <Form> (1,607)
Free Base

>  <URL> (1,607)
http://www.selleckchem.com/products/tubercidin.html

>  <CAS Number> (1,607)
69-33-0

>  <ALogP> (1,607)
-1.103

>  <HBA_Count> (1,607)
3

>  <HBD_Count> (1,607)
4

>  <Num_RotatableBonds> (1,607)
2

>  <Name> (1,607)
Tubercidin.cdx

$$$$
L755507.cdx
csChFnd80/10201610082D

 41 43  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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csChFnd80/10201610082D

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csChFnd80/10201610082D

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Lesinurad

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S4640

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Dapson

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Dapsone, 4,4¡ä-Diaminodiphenyl sulfone, 4,4¡ä-Sulfonyldianiline, 4-Aminophenyl sulfone, Bis sulfone,

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csChFnd80/10201610082D

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    3.6223    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
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 10 12  1  0  0  0  0
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 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
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 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,613)
2557

>  <Formula> (1,613)
C16H13N3O3

>  <MolWeight> (1,613)
295.29272

>  <Item Name> (1,613)
Mebendazole

>  <Catalog Number> (1,613)
S4610

>  <Synonyms> (1,613)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (1,613)
Others

>  <Form> (1,613)
Free Base

>  <URL> (1,613)
http://www.selleckchem.com/products/mebendazole.html

>  <CAS Number> (1,613)
31431-39-7

>  <ALogP> (1,613)
3.055

>  <HBA_Count> (1,613)
4

>  <HBD_Count> (1,613)
2

>  <Num_RotatableBonds> (1,613)
4

>  <Name> (1,613)
S4610 Mebendazole.cdx

$$$$
S4605 Folic acid.cdx
csChFnd80/10201610082D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 22  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,614)
2558

>  <Formula> (1,614)
C19H19N7O6

>  <MolWeight> (1,614)
441.39746

>  <Item Name> (1,614)
Folic acid

>  <Catalog Number> (1,614)
S4605

>  <Synonyms> (1,614)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (1,614)
Others

>  <Form> (1,614)
Free Base

>  <URL> (1,614)
http://www.selleckchem.com/products/folic-acid.html

>  <CAS Number> (1,614)
59-30-3

>  <ALogP> (1,614)
-0.232

>  <HBA_Count> (1,614)
7

>  <HBD_Count> (1,614)
4

>  <Num_RotatableBonds> (1,614)
9

>  <Name> (1,614)
S4605 Folic acid.cdx

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/10201610082D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    9.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   27
0.5H2O
M  END
>  <Mol_ID> (1,615)
2559

>  <Formula> (1,615)
C18H20FN3O4R

>  <MolWeight> (1,615)
361.3675032

>  <Item Name> (1,615)
Levofloxacin hydrate

>  <Catalog Number> (1,615)
S4604

>  <Synonyms> (1,615)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate,

>  <Target> (1,615)
Others

>  <Form> (1,615)
hydrate

>  <URL> (1,615)
http://www.selleckchem.com/products/levofloxacin-hydrate.html

>  <CAS Number> (1,615)
138199-71-0

>  <ALogP> (1,615)
-0.64

>  <HBA_Count> (1,615)
3

>  <HBD_Count> (1,615)
0

>  <Num_RotatableBonds> (1,615)
2

>  <Name> (1,615)
S4604 Levofloxacin hydrate.cdx

$$$$
S4603 Gallic acid.cdx
csChFnd80/10201610082D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,616)
2560

>  <Formula> (1,616)
C7H6O5

>  <MolWeight> (1,616)
170.11954

>  <Item Name> (1,616)
Gallic acid

>  <Catalog Number> (1,616)
S4603

>  <Synonyms> (1,616)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (1,616)
Others

>  <Form> (1,616)
Free Base

>  <URL> (1,616)
http://www.selleckchem.com/products/gallic-acid.html

>  <CAS Number> (1,616)
149-91-7

>  <ALogP> (1,616)
0.733

>  <HBA_Count> (1,616)
1

>  <HBD_Count> (1,616)
3

>  <Num_RotatableBonds> (1,616)
1

>  <Name> (1,616)
S4603 Gallic acid.cdx

$$$$
S4609 Diflunisal.cdx
csChFnd80/10201610082D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 16  1  0  0  0  0
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 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,617)
2561

>  <Formula> (1,617)
C13H8F2O3

>  <MolWeight> (1,617)
250.1976264

>  <Item Name> (1,617)
Diflunisal

>  <Catalog Number> (1,617)
S4609

>  <Synonyms> (1,617)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (1,617)
COX

>  <Form> (1,617)
Free Base

>  <URL> (1,617)
http://www.selleckchem.com/products/diflunisal.html

>  <CAS Number> (1,617)
22494-42-4

>  <ALogP> (1,617)
3.147

>  <HBA_Count> (1,617)
1

>  <HBD_Count> (1,617)
1

>  <Num_RotatableBonds> (1,617)
2

>  <Name> (1,617)
S4609 Diflunisal.cdx

$$$$
S4638 Desogestrel.cdx
csChFnd80/10201610082D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    7.4034    5.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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bromide

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3166-62-9

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$$$$
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csChFnd80/10201610082D

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COX

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S4656 Parecoxib.cdx

$$$$
S4653 L-Ornithine.cdx
csChFnd80/10201610082D

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csChFnd80/10201610082D

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$$$$
S4647 Cefmenoxime hydrochloride.cdx
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>  <Formula> (1,626)
C32H35ClN18O10S6

>  <MolWeight> (1,626)
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>  <Item Name> (1,626)
Cefmenoxime hydrochloride

>  <Catalog Number> (1,626)
S4647

>  <Synonyms> (1,626)
Cefmenoxime hemihydrochloride, SCE-1365 hemihydrochloride

>  <Target> (1,626)
Others

>  <Form> (1,626)
hydrochloride

>  <URL> (1,626)
http://www.selleckchem.com/products/cefmenoxime-hydrochloride.html

>  <CAS Number> (1,626)
75738-58-8

>  <ALogP> (1,626)
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>  <Name> (1,626)
S4647 Cefmenoxime hydrochloride.cdx

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/10201610082D

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2572

>  <Formula> (1,627)
C20H37NaO7S

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444.55835

>  <Item Name> (1,627)
Docusate Sodium

>  <Catalog Number> (1,627)
S4588

>  <Synonyms> (1,627)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (1,627)
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>  <Form> (1,627)
sodium salt

>  <URL> (1,627)
http://www.selleckchem.com/products/docusate-sodium.html

>  <CAS Number> (1,627)
577-11-7

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0

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>  <Name> (1,627)
S4588 Docusate (Sodium).cdx

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,628)
2573

>  <Formula> (1,628)
C4H6N2

>  <MolWeight> (1,628)
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>  <Item Name> (1,628)
Fomepizole (Antizol)

>  <Catalog Number> (1,628)
S1717

>  <Synonyms> (1,628)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (1,628)
5-alpha Reductase

>  <Form> (1,628)
Free Base

>  <URL> (1,628)
http://www.selleckchem.com/products/Fomepizole(Antizol).html

>  <CAS Number> (1,628)
7554-65-6

>  <ALogP> (1,628)
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1

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0

>  <Name> (1,628)
FOMEPIZOLE (fomepizole).cdx

$$$$
S4657 Eslicarbazepine Acetate.cdx
csChFnd80/10201610082D

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2574

>  <Formula> (1,629)
C17H16N2O3

>  <MolWeight> (1,629)
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>  <Item Name> (1,629)
Eslicarbazepine Acetate

>  <Catalog Number> (1,629)
S4657

>  <Synonyms> (1,629)
BIA 2093, Zebinix, Exalief, Stedesa, Aptiom

>  <Target> (1,629)
Others

>  <Form> (1,629)
Free Base

>  <URL> (1,629)
http://www.selleckchem.com/products/eslicarbazepine-acetate.html

>  <CAS Number> (1,629)
236395-14-5

>  <ALogP> (1,629)
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S4657 Eslicarbazepine Acetate.cdx

$$$$
S4645 Armodafinil.cdx
csChFnd80/10201610082D

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2577

>  <Formula> (1,630)
C15H15NO2S

>  <MolWeight> (1,630)
273.3501

>  <Item Name> (1,630)
Armodafinil

>  <Catalog Number> (1,630)
S4645

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CEP-10953, CRL 40982, Armodafinil

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Free Base

>  <URL> (1,630)
http://www.selleckchem.com/products/armodafinil.html

>  <CAS Number> (1,630)
112111-43-0

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>  <Name> (1,630)
S4645 Armodafinil.cdx

$$$$
S4644 Zolpidem.cdx
csChFnd80/10201610082D

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Ambien, Zolpidemum, Lorex

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GABA Receptor

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Free Base

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S4644 Zolpidem.cdx

$$$$
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>  <Item Name> (1,632)
Tedizolid Phosphate

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>  <Synonyms> (1,632)
TR-701FA

>  <Target> (1,632)
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>  <Form> (1,632)
phosphate

>  <URL> (1,632)
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S4641 Tedizolid Phosphate.cdx

$$$$
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>  <Formula> (1,633)
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Sodium sulfadiazine

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Sulfadiazin-natrium

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S4634 SULFADIAZINE SODIUM.cdx

$$$$
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S4606 Glutathione.cdx

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Triclosan.cdx
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>  <Formula> (1,635)
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Irgasan, Cloxifenolum

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Free Base

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Triclosan.cdx

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S4550 Azelaic acid.cdx
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2589

>  <Formula> (1,641)
C9H16O4

>  <MolWeight> (1,641)
188.22094

>  <Item Name> (1,641)
Azelaic acid

>  <Catalog Number> (1,641)
S4550

>  <Synonyms> (1,641)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (1,641)
Others

>  <Form> (1,641)
Free Base

>  <URL> (1,641)
http://www.selleckchem.com/products/azelaic-acid.html

>  <CAS Number> (1,641)
123-99-9

>  <ALogP> (1,641)
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>  <Name> (1,641)
S4550 Azelaic acid.cdx

$$$$
S4607 2,2¡ä-Dihydroxy-4-methoxybenzophenone.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,642)
2590

>  <Formula> (1,642)
C14H12O4

>  <MolWeight> (1,642)
244.24268

>  <Item Name> (1,642)
2,2¡ä-Dihydroxy-4-methoxybenzophenone

>  <Catalog Number> (1,642)
S4607

>  <Synonyms> (1,642)
Dioxybenzone, Dioxybenzon, Advastab 47, Cyasorb UV 24, Benzophenone-8

>  <Target> (1,642)
Others

>  <Form> (1,642)
Free Base

>  <URL> (1,642)
http://www.selleckchem.com/products/2-2-dihydroxy-4-methoxybenzophenone.html

>  <CAS Number> (1,642)
131-53-3

>  <ALogP> (1,642)
2.733

>  <HBA_Count> (1,642)
2

>  <HBD_Count> (1,642)
2

>  <Num_RotatableBonds> (1,642)
3

>  <Name> (1,642)
S4607 2,2¡ä-Dihydroxy-4-methoxybenzophenone.cdx

$$$$
S4677 Fluoxymesterone.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,643)
2592

>  <Formula> (1,643)
C20H29FO3

>  <MolWeight> (1,643)
336.4408632

>  <Item Name> (1,643)
Fluoxymesterone

>  <Catalog Number> (1,643)
S4677

>  <Synonyms> (1,643)
Halotestin, Fluoximesterone, Testoral, Ora-Testryl

>  <Target> (1,643)
Androgen Receptor

>  <Form> (1,643)
Free Base

>  <URL> (1,643)
http://www.selleckchem.com/products/fluoxymesterone.html

>  <CAS Number> (1,643)
76-43-7

>  <ALogP> (1,643)
2.637

>  <HBA_Count> (1,643)
1

>  <HBD_Count> (1,643)
1

>  <Num_RotatableBonds> (1,643)
0

>  <Name> (1,643)
S4677 Fluoxymesterone.cdx

$$$$
S4675 Tiagabine.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,644)
2593

>  <Formula> (1,644)
C20H25NO2S2

>  <MolWeight> (1,644)
375.548

>  <Item Name> (1,644)
Tiagabine

>  <Catalog Number> (1,644)
S4675

>  <Synonyms> (1,644)
Gabitril, NO050328, NO328, TGB

>  <Target> (1,644)
GABA Receptor

>  <Form> (1,644)
Free Base

>  <URL> (1,644)
http://www.selleckchem.com/products/tiagabine.html

>  <CAS Number> (1,644)
115103-54-3

>  <ALogP> (1,644)
2.252

>  <HBA_Count> (1,644)
1

>  <HBD_Count> (1,644)
0

>  <Num_RotatableBonds> (1,644)
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>  <Name> (1,644)
S4675 Tiagabine.cdx

$$$$
S4674 Hydroxyprogesterone caproate.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,645)
2594

>  <Formula> (1,645)
C27H40O4

>  <MolWeight> (1,645)
428.6041

>  <Item Name> (1,645)
Hydroxyprogesterone caproate

>  <Catalog Number> (1,645)
S4674

>  <Synonyms> (1,645)
17¦Á-Hydroxyprogesterone hexanoate, 17¦Á-Hydroxyprogesterone caproate

>  <Target> (1,645)
Others

>  <Form> (1,645)
Free Base

>  <URL> (1,645)
http://www.selleckchem.com/products/hydroxyprogesterone-caproate.html

>  <CAS Number> (1,645)
630-56-8

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>  <Name> (1,645)
S4674 Hydroxyprogesterone caproate.cdx

$$$$
S4684 Sildenafil.cdx
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>  <Item Name> (1,646)
Sildenafil

>  <Catalog Number> (1,646)
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>  <Synonyms> (1,646)
Revatio, UK-92480, Viagra

>  <Target> (1,646)
PDE

>  <Form> (1,646)
Free Base

>  <URL> (1,646)
http://www.selleckchem.com/products/sildenafil.html

>  <CAS Number> (1,646)
139755-83-2

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>  <Name> (1,646)
S4684 Sildenafil.cdx

$$$$
S4683 Sildenafil Mesylate.cdx
csChFnd80/10201610082D

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>  <Formula> (1,647)
C23H34N6O7S2

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>  <Item Name> (1,647)
Sildenafil Mesylate

>  <Catalog Number> (1,647)
S4683

>  <Synonyms> (1,647)
N/A

>  <Target> (1,647)
PDE

>  <Form> (1,647)
methanesulfonat

>  <URL> (1,647)
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>  <CAS Number> (1,647)
1308285-21-3

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S4683 Sildenafil Mesylate.cdx

$$$$
S4693 Guanfacine Hydrochloride.cdx
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>  <Formula> (1,648)
C9H10Cl3N3O

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>  <Item Name> (1,648)
Guanfacine Hydrochloride

>  <Catalog Number> (1,648)
S4693

>  <Synonyms> (1,648)
Guanfacine Hydrochloride, Guanfacine, Tenex, Intuniv

>  <Target> (1,648)
5-HT Receptor

>  <Form> (1,648)
hydrochloride

>  <URL> (1,648)
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>  <CAS Number> (1,648)
29110-48-3

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S4693 Guanfacine Hydrochloride.cdx

$$$$
S4691 Oxybenzone.cdx
csChFnd80/10201610082D

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Oxybenzone

>  <Catalog Number> (1,649)
S4691

>  <Synonyms> (1,649)
Oxybenzone, Eusolex 4360, Escalol 567, KAHSCREEN BZ-3, Benzophenone 3

>  <Target> (1,649)
Others

>  <Form> (1,649)
Free Base

>  <URL> (1,649)
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131-57-7

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>  <Name> (1,649)
S4691 Oxybenzone.cdx

$$$$
S4666 Sivelestat sodium.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,650)
2599

>  <Formula> (1,650)
C20H29N2NaO11S

>  <MolWeight> (1,650)
528.50583

>  <Item Name> (1,650)
Sivelestat sodium

>  <Catalog Number> (1,650)
S4666

>  <Synonyms> (1,650)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (1,650)
Serine Protease

>  <Form> (1,650)
sodium salt

>  <URL> (1,650)
http://www.selleckchem.com/products/sivelestat-sodium.html

>  <CAS Number> (1,650)
201677-61-4

>  <ALogP> (1,650)
0.018

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5

>  <HBD_Count> (1,650)
2

>  <Num_RotatableBonds> (1,650)
9

>  <Name> (1,650)
S4666 Sivelestat sodium.cdx

$$$$
S4664 Molsidomine.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,651)
2600

>  <Formula> (1,651)
C9H14N4O4

>  <MolWeight> (1,651)
242.23186

>  <Item Name> (1,651)
Molsidomine

>  <Catalog Number> (1,651)
S4664

>  <Synonyms> (1,651)
SIN-10, Corvaton, Morsydomine

>  <Target> (1,651)
Others

>  <Form> (1,651)
inner salt

>  <URL> (1,651)
http://www.selleckchem.com/products/molsidomine.html

>  <CAS Number> (1,651)
25717-80-0

>  <ALogP> (1,651)
0.42

>  <HBA_Count> (1,651)
5

>  <HBD_Count> (1,651)
0

>  <Num_RotatableBonds> (1,651)
4

>  <Name> (1,651)
S4664 Molsidomine.cdx

$$$$
S4661 Tiagabine (hydrochloride).cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,652)
2601

>  <Formula> (1,652)
C20H26ClNO2S2

>  <MolWeight> (1,652)
412.00894

>  <Item Name> (1,652)
Tiagabine hydrochloride

>  <Catalog Number> (1,652)
S4661

>  <Synonyms> (1,652)
Gabitril hydrochloride, NO050328 hydrochloride, NO328 hydrochloride, TGB hydrochloride

>  <Target> (1,652)
GABA Receptor

>  <Form> (1,652)
hydrochloride

>  <URL> (1,652)
http://www.selleckchem.com/products/tiagabine-hydrochloride.html

>  <CAS Number> (1,652)
145821-59-6

>  <ALogP> (1,652)
2.634

>  <HBA_Count> (1,652)
1

>  <HBD_Count> (1,652)
0

>  <Num_RotatableBonds> (1,652)
6

>  <Name> (1,652)
S4661 Tiagabine (hydrochloride).cdx

$$$$
S4659 Nandrolone.cdx
csChFnd80/10201610082D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,653)
2603

>  <Formula> (1,653)
C18H26O2

>  <MolWeight> (1,653)
274.39784

>  <Item Name> (1,653)
Nandrolone

>  <Catalog Number> (1,653)
S4659

>  <Synonyms> (1,653)
Nandrolone, 19-Norandrostenolone, Norandrostenolone, Menidrabol, Nandrolon, Oestrenolon

>  <Target> (1,653)
Others

>  <Form> (1,653)
Free Base

>  <URL> (1,653)
http://www.selleckchem.com/products/nandrolone.html

>  <CAS Number> (1,653)
434-22-0

>  <ALogP> (1,653)
3.267

>  <HBA_Count> (1,653)
1

>  <HBD_Count> (1,653)
1

>  <Num_RotatableBonds> (1,653)
0

>  <Name> (1,653)
S4659 Nandrolone.cdx

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,654)
2604

>  <Formula> (1,654)
C20H26N2O2

>  <MolWeight> (1,654)
326.43264

>  <Item Name> (1,654)
Hydroquinidine

>  <Catalog Number> (1,654)
S4658

>  <Synonyms> (1,654)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (1,654)
Others

>  <Form> (1,654)
Free Base

>  <URL> (1,654)
http://www.selleckchem.com/products/hydroquinidine.html

>  <CAS Number> (1,654)
1435-55-8

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>  <Name> (1,654)
S4658 Hydroquinidine.cdx

$$$$
S4651 Etoricoxib.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,655)
2606

>  <Formula> (1,655)
C18H15ClN2O2S

>  <MolWeight> (1,655)
358.8419

>  <Item Name> (1,655)
Etoricoxib

>  <Catalog Number> (1,655)
S4651

>  <Synonyms> (1,655)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (1,655)
COX

>  <Form> (1,655)
Free  Base

>  <URL> (1,655)
http://www.selleckchem.com/products/etoricoxib.html

>  <CAS Number> (1,655)
202409-33-4

>  <ALogP> (1,655)
3.467

>  <HBA_Count> (1,655)
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>  <HBD_Count> (1,655)
0

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>  <Name> (1,655)
S4651 Etoricoxib.cdx

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,656)
2607

>  <Formula> (1,656)
C20H26N2O2

>  <MolWeight> (1,656)
326.43264

>  <Item Name> (1,656)
Dantrolene sodium

>  <Catalog Number> (1,656)
S4648

>  <Synonyms> (1,656)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (1,656)
Others

>  <Form> (1,656)
sodium salt

>  <URL> (1,656)
http://www.selleckchem.com/products/dantrolene-sodium.html

>  <CAS Number> (1,656)
24868-20-0

>  <ALogP> (1,656)
3.124

>  <HBA_Count> (1,656)
2

>  <HBD_Count> (1,656)
1

>  <Num_RotatableBonds> (1,656)
4

>  <Name> (1,656)
S4658 Hydroquinidine.cdx

$$$$
S4646 Ciclesonide.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,657)
2608

>  <Formula> (1,657)
C32H44O7

>  <MolWeight> (1,657)
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>  <Item Name> (1,657)
Ciclesonide

>  <Catalog Number> (1,657)
S4646

>  <Synonyms> (1,657)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (1,657)
Others

>  <Form> (1,657)
Free Base

>  <URL> (1,657)
http://www.selleckchem.com/products/ciclesonide.html

>  <CAS Number> (1,657)
126544-47-6

>  <ALogP> (1,657)
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>  <Name> (1,657)
S4646 Ciclesonide.cdx

$$$$
S4637 Prasugrel Hydrochloride.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,658)
2609

>  <Formula> (1,658)
C20H21ClFNO3S

>  <MolWeight> (1,658)
409.9020432

>  <Item Name> (1,658)
Prasugrel Hydrochloride

>  <Catalog Number> (1,658)
S4637

>  <Synonyms> (1,658)
Prasugrel HCl, LY 640315

>  <Target> (1,658)
P2 Receptor

>  <Form> (1,658)
hydrochloride

>  <URL> (1,658)
http://www.selleckchem.com/products/prasugrel-hydrochloride.html

>  <CAS Number> (1,658)
389574-19-0

>  <ALogP> (1,658)
4.183

>  <HBA_Count> (1,658)
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>  <HBD_Count> (1,658)
0

>  <Num_RotatableBonds> (1,658)
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>  <Name> (1,658)
S4637 Prasugrel Hydrochloride.cdx

$$$$
s4515 Ademetionine Ademetionine disulfate tosylate.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,659)
2610

>  <Formula> (1,659)
C22H34N6O16S4

>  <MolWeight> (1,659)
766.79596

>  <Item Name> (1,659)
Ademetionine disulfate tosylate

>  <Catalog Number> (1,659)
S4515

>  <Synonyms> (1,659)
N/A

>  <Target> (1,659)
Others

>  <Form> (1,659)
Salt

>  <URL> (1,659)
http://www.selleckchem.com/products/ademetionine-disulfate-tosylate.html

>  <CAS Number> (1,659)
97540-22-2

>  <ALogP> (1,659)
-2.814

>  <HBA_Count> (1,659)
4

>  <HBD_Count> (1,659)
4

>  <Num_RotatableBonds> (1,659)
8

>  <Name> (1,659)
s4515 Ademetionine Ademetionine disulfate tosylate.cdx

$$$$
S4695 D panthenol.cdx
csChFnd80/10201610082D

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>  <Mol_ID> (1,660)
2611

>  <Formula> (1,660)
C9H19NO4

>  <MolWeight> (1,660)
205.25146

>  <Item Name> (1,660)
D panthenol

>  <Catalog Number> (1,660)
S4695

>  <Synonyms> (1,660)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (1,660)
Others

>  <Form> (1,660)
Free Base

>  <URL> (1,660)
http://www.selleckchem.com/products/d-panthenol.html

>  <CAS Number> (1,660)
81-13-0

>  <ALogP> (1,660)
-1.266

>  <HBA_Count> (1,660)
1

>  <HBD_Count> (1,660)
4

>  <Num_RotatableBonds> (1,660)
6

>  <Name> (1,660)
S4695 D panthenol.cdx

$$$$
S4682 Loxoprofen.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,661)
2612

>  <Formula> (1,661)
C15H18O3

>  <MolWeight> (1,661)
246.30162

>  <Item Name> (1,661)
Loxoprofen

>  <Catalog Number> (1,661)
S4682

>  <Synonyms> (1,661)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (1,661)
COX

>  <Form> (1,661)
Free Base

>  <URL> (1,661)
http://www.selleckchem.com/products/loxoprofen.html

>  <CAS Number> (1,661)
68767-14-6

>  <ALogP> (1,661)
2.936

>  <HBA_Count> (1,661)
2

>  <HBD_Count> (1,661)
0

>  <Num_RotatableBonds> (1,661)
4

>  <Name> (1,661)
S4682 Loxoprofen.cdx

$$$$
S4680 Protirelin.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,662)
2613

>  <Formula> (1,662)
C16H22N6O4

>  <MolWeight> (1,662)
362.38368

>  <Item Name> (1,662)
Protirelin

>  <Catalog Number> (1,662)
S4680

>  <Synonyms> (1,662)
Thyroliberin, Lopremone, Synthetic TRH, Thyrotropin-releasing hormone, Rifathyroin

>  <Target> (1,662)
Others

>  <Form> (1,662)
Free Base

>  <URL> (1,662)
http://www.selleckchem.com/products/protirelin.html

>  <CAS Number> (1,662)
24305-27-9

>  <ALogP> (1,662)
-2.391

>  <HBA_Count> (1,662)
5

>  <HBD_Count> (1,662)
4

>  <Num_RotatableBonds> (1,662)
6

>  <Name> (1,662)
S4680 Protirelin.cdx

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/10201610082D

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M  END
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>  <Formula> (1,663)
C18H20N3NaO3S

>  <MolWeight> (1,663)
381.42447

>  <Item Name> (1,663)
Rebeprazole sodium

>  <Catalog Number> (1,663)
S4665

>  <Synonyms> (1,663)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (1,663)
Proton Pump

>  <Form> (1,663)
sodium salt

>  <URL> (1,663)
http://www.selleckchem.com/products/rebeprazole-sodium.html

>  <CAS Number> (1,663)
117976-90-6

>  <ALogP> (1,663)
2.47

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0

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>  <Name> (1,663)
S4665 Rebeprazole sodium.cdx

$$$$
S4663 Fusidate Sodium.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,664)
2615

>  <Formula> (1,664)
C31H47NaO6

>  <MolWeight> (1,664)
538.69105

>  <Item Name> (1,664)
Fusidate Sodium

>  <Catalog Number> (1,664)
S4663

>  <Synonyms> (1,664)
Fucidin, Sodium fusidate, SQ-16360

>  <Target> (1,664)
Others

>  <Form> (1,664)
sodium salt

>  <URL> (1,664)
http://www.selleckchem.com/products/fusidate-sodium.html

>  <CAS Number> (1,664)
751-94-0

>  <ALogP> (1,664)
3.623

>  <HBA_Count> (1,664)
2

>  <HBD_Count> (1,664)
2

>  <Num_RotatableBonds> (1,664)
6

>  <Name> (1,664)
S4663 Fusidate Sodium.cdx

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,665)
2616

>  <Formula> (1,665)
C9H5ClINO

>  <MolWeight> (1,665)
305.49957

>  <Item Name> (1,665)
5-Chloro-8-hydroxy-7-iodoquinoline

>  <Catalog Number> (1,665)
S4601

>  <Synonyms> (1,665)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (1,665)
Others

>  <Form> (1,665)
Free Base

>  <URL> (1,665)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

>  <CAS Number> (1,665)
130-26-7

>  <ALogP> (1,665)
3.016

>  <HBA_Count> (1,665)
1

>  <HBD_Count> (1,665)
1

>  <Num_RotatableBonds> (1,665)
0

>  <Name> (1,665)
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx

$$$$
S4685 Efavirenz.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,666)
2617

>  <Formula> (1,666)
C14H9ClF3NO2

>  <MolWeight> (1,666)
315.6749696

>  <Item Name> (1,666)
Efavirenz

>  <Catalog Number> (1,666)
S4685

>  <Synonyms> (1,666)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (1,666)
Reverse Transcriptase

>  <Form> (1,666)
Free Base

>  <URL> (1,666)
http://www.selleckchem.com/products/efavirenz.html

>  <CAS Number> (1,666)
154598-52-4

>  <ALogP> (1,666)
4.381

>  <HBA_Count> (1,666)
2

>  <HBD_Count> (1,666)
1

>  <Num_RotatableBonds> (1,666)
3

>  <Name> (1,666)
S4685 Efavirenz.cdx

$$$$
TRx0237 (LMTX).cdx
csChFnd80/10201610082D

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Histamine Receptor

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csChFnd80/10201610082D

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csChFnd80/10201610082D

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Procaine, Novocaine, Vitamin H3, Duracaine, Spinocaine

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Free Base

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Tetrabenazine (Nitoman, Xenazine)

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N/A

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5-alpha Reductase

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Free Base

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Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

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S4689 Deoxycholic acid.cdx

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$$$$
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csChFnd80/10201610082D

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DPP-4

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hydrate

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S4697 Saxagliptin hydrate.cdx

$$$$
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csChFnd80/10201610082D

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M  END
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Teneligliptin hydrobromide anhydrous

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DPP-4

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S4636 Teneligliptin hydrobromide.cdx

$$$$
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csChFnd80/10201610082D

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csChFnd80/10201610082D

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CCF642.cdx

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    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,680)
2632

>  <Formula> (1,680)
C26H27F4N3O7

>  <MolWeight> (1,680)
569.5020928

>  <Item Name> (1,680)
Emricasan (IDN-6556, PF-03491390)

>  <Catalog Number> (1,680)
S7775

>  <Synonyms> (1,680)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (1,680)
Caspase

>  <Form> (1,680)
Free Base

>  <URL> (1,680)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

>  <CAS Number> (1,680)
254750-02-2

>  <ALogP> (1,680)
3.017

>  <HBA_Count> (1,680)
6

>  <HBD_Count> (1,680)
3

>  <Num_RotatableBonds> (1,680)
12

>  <Name> (1,680)
Emricasan (IDN-6556, PF-03491390).cdx

$$$$
Atazanavir.cdx
csChFnd80/10201610082D

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559    7.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    7.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016    9.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  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> (1,681)
2633

>  <Formula> (1,681)
C38H52N6O7

>  <MolWeight> (1,681)
704.85548

>  <Item Name> (1,681)
Atazanavir

>  <Catalog Number> (1,681)
S4662

>  <Synonyms> (1,681)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (1,681)
HIV Protease

>  <Form> (1,681)
Free Base

>  <URL> (1,681)
http://www.selleckchem.com/products/atazanavir-reyataz.html

>  <CAS Number> (1,681)
198904-31-3

>  <ALogP> (1,681)
4.69

>  <HBA_Count> (1,681)
7

>  <HBD_Count> (1,681)
5

>  <Num_RotatableBonds> (1,681)
18

>  <Name> (1,681)
Atazanavir.cdx

$$$$
Kanamycin sulfate.cdx
csChFnd80/10201610082D

 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> (1,682)
2634

>  <Formula> (1,682)
C18H38N4O15S

>  <MolWeight> (1,682)
582.57712

>  <Item Name> (1,682)
Kanamycin sulfate

>  <Catalog Number> (1,682)
S2315

>  <Synonyms> (1,682)
Kanamycin monosulfate

>  <Target> (1,682)
HIV Protease

>  <Form> (1,682)
sulfate

>  <URL> (1,682)
http://www.selleckchem.com/products/Kanamycin-sulfate(Kantrex).html

>  <CAS Number> (1,682)
25389-94-0

>  <ALogP> (1,682)
-7.751

>  <HBA_Count> (1,682)
4

>  <HBD_Count> (1,682)
11

>  <Num_RotatableBonds> (1,682)
6

>  <Name> (1,682)
Kanamycin sulfate.cdx

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/10201610082D

 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
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M  END
>  <Mol_ID> (1,683)
2635

>  <Formula> (1,683)
C15H10O4

>  <MolWeight> (1,683)
254.2375

>  <Item Name> (1,683)
7,8-Dihydroxyflavone

>  <Catalog Number> (1,683)
S8319

>  <Synonyms> (1,683)
7,8-DHF

>  <Target> (1,683)
Trk receptor

>  <Form> (1,683)
Free Base

>  <URL> (1,683)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

>  <CAS Number> (1,683)
38183-03-8

>  <ALogP> (1,683)
2.652

>  <HBA_Count> (1,683)
2

>  <HBD_Count> (1,683)
2

>  <Num_RotatableBonds> (1,683)
1

>  <Name> (1,683)
7,8-Dihydroxyflavone.cdx

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/10201610082D

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M  END
>  <Mol_ID> (1,684)
2636

>  <Formula> (1,684)
C26H28N4O4S

>  <MolWeight> (1,684)
492.58992

>  <Item Name> (1,684)
MK-4827(Niraparib) tosylate

>  <Catalog Number> (1,684)
S7625

>  <Synonyms> (1,684)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (1,684)
PARP

>  <Form> (1,684)
4-?methylbenzen

>  <URL> (1,684)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

>  <CAS Number> (1,684)
1038915-73-9

>  <ALogP> (1,684)
4.267

>  <HBA_Count> (1,684)
2

>  <HBD_Count> (1,684)
2

>  <Num_RotatableBonds> (1,684)
4

>  <Name> (1,684)
MK-4827(Niraparib) tosylate.cdx

$$$$
Polymyxin B sulphate.cdx
csChFnd80/10201610082D

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csChFnd80/10201610082D

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csChFnd80/10201610082D

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csChFnd80/10201610082D

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ofloxacin.cdx
csChFnd80/10201610082D

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M  END
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>  <Formula> (1,708)
C18H20FN3O4

>  <MolWeight> (1,708)
361.3675032

>  <Item Name> (1,708)
Ofloxacin (Floxin)

>  <Catalog Number> (1,708)
S1463

>  <Synonyms> (1,708)
DL-8280, HOE-280, Exocin, Flobacin, Floxin, Floxil, Monoflocet

>  <Target> (1,708)
Topoisomerase

>  <Form> (1,708)
Free Base

>  <URL> (1,708)
http://www.selleckchem.com/products/Ofloxacin(Floxin).html

>  <CAS Number> (1,708)
82419-36-1

>  <ALogP> (1,708)
-1.374

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>  <Name> (1,708)
ofloxacin.cdx

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/10201610082D

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M  END
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2671

>  <Formula> (1,709)
C16H18FN3O3

>  <MolWeight> (1,709)
319.3308232

>  <Item Name> (1,709)
Norfloxacin (Norxacin)

>  <Catalog Number> (1,709)
S1509

>  <Synonyms> (1,709)
Chibroxin, MK-366, Baccidal, Sebercim, Zoroxin

>  <Target> (1,709)
Others

>  <Form> (1,709)
Free Base

>  <URL> (1,709)
http://www.selleckchem.com/products/Norfloxacin(Norxacin).html

>  <CAS Number> (1,709)
70458-96-7

>  <ALogP> (1,709)
-1.411

>  <Num_RotatableBonds> (1,709)
3

>  <Name> (1,709)
CHIBROXIN (norfloxacin).cdx

$$$$
Amikacin hydrate.cdx
csChFnd80/10201610082D

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R
M  END
>  <Mol_ID> (1,710)
2672

>  <Formula> (1,710)
C22H45N5O14R

>  <MolWeight> (1,710)
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>  <Item Name> (1,710)
Amikacin hydrate

>  <Catalog Number> (1,710)
S3122

>  <Synonyms> (1,710)
N/A

>  <Target> (1,710)
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>  <Form> (1,710)
Hydrate

>  <URL> (1,710)
http://www.selleckchem.com/products/amikacin-hydrate.html

>  <CAS Number> (1,710)
1257517-67-1

>  <ALogP> (1,710)
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>  <Name> (1,710)
Amikacin hydrate.cdx

$$$$
ALENDRONATE SODIUM (alendronate sodium).cdx
csChFnd80/10201610082D

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S1624

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N/A

>  <Target> (1,711)
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Sodium

>  <URL> (1,711)
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>  <CAS Number> (1,711)
121268-17-5

>  <ALogP> (1,711)
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>  <Name> (1,711)
ALENDRONATE SODIUM (alendronate sodium).cdx

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/10201610082D

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csChFnd80/10201610082D

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Sarafloxacin HCl

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>  <Target> (1,717)
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HCl

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$$$$
Vinpocetine.cdx
csChFnd80/10201610082D

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Vinpocetine (Cavinton)

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Sodium Channel

>  <Form> (1,718)
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>  <CAS Number> (1,718)
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Chlortetracycline HCl.cdx
csChFnd80/10201610082D

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Chlortetracycline HCl

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>  <Synonyms> (1,719)
N/A

>  <Target> (1,719)
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HCl

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64-72-2

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Chlortetracycline HCl.cdx

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Colistin sulfate.cdx
csChFnd80/10201610082D

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