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PARP

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MEK

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M  END
>  <Mol_ID> (5)
5

>  <Formula> (5)
C31H33N5O4

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

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S1010

>  <Synonyms> (5)
N/A

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

>  <Form> (5)
Free Base

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

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

>  <ALogP> (5)
2.965

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4

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2

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8

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untitled.cdx

$$$$
Bosutinib (SKI-606).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (6)
6

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

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S1014

>  <Synonyms> (6)
N/A

>  <Target> (6)
Src

>  <Form> (6)
Free Base

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

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

>  <ALogP> (6)
4.883

>  <HBA_Count> (6)
4

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1

>  <Num_RotatableBonds> (6)
9

>  <Name> (6)
Bosutinib (SKI-606).cdx

$$$$
untitled.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (7)
7

>  <Formula> (7)
C25H27FN4O3

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

>  <Catalog Number> (7)
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>  <Synonyms> (7)
Recentin

>  <Target> (7)
VEGFR, Flt

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

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

>  <ALogP> (7)
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1

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8

>  <Name> (7)
untitled.cdx

$$$$
Dasatinib.cdx
csChFnd80/08041714322D

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Sprycel

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Src, Bcr-Abl, c-Kit

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ZD-1839

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EGFR

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Free Base

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M  END
>  <Mol_ID> (12)
12

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C47H55ClF3N5O6S3

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ABT-263 (Navitoclax)

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S1001

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N/A 

>  <Target> (12)
Bcl-2 

>  <Form> (12)
Free Base

>  <URL> (12)
http://www.selleckchem.com/products/ABT-263.html

>  <CAS Number> (12)
923564-51-6

>  <ALogP> (12)
10.495

>  <HBA_Count> (12)
6

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2

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17

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (13)
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>  <Item Name> (13)
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S1003

>  <Synonyms> (13)
AL-39324

>  <Target> (13)
PDGFR, VEGFR

>  <Form> (13)
Free Base

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

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

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4.169

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2

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4

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3

$$$$
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M  END
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Lapatinib (GW-572016) Ditosylate

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GW-57201

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EGFR, HER2

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Ditosylat

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http://www.selleckchem.com/products/Lapatinib-Ditosylate.html

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388082-77-7

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9.339

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Lapatinib Ditosylate.cdx

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csChFnd80/08041714322D

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M  END
>  <Mol_ID> (15)
15

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C13H13N3O3

>  <MolWeight> (15)
259.26062

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Lenalidomide (CC-5013)

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S1029

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CC-5013

>  <Target> (15)
TNF-alpha

>  <Form> (15)
Free Base

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

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191732-72-6

>  <ALogP> (15)
-0.515

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3

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2

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1

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untitled.cdx

$$$$
untitled.cdx
csChFnd80/08041714322D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (16)
16

>  <Formula> (16)
C21H23N3O2

>  <MolWeight> (16)
349.42622

>  <Item Name> (16)
Panobinostat (LBH589)

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S1030

>  <Synonyms> (16)
N/A

>  <Target> (16)
HDAC

>  <Form> (16)
Free Base

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http://www.selleckchem.com/products/LBH-589.html

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404950-80-7

>  <ALogP> (16)
3.194

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1

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3

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7

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untitled.cdx

$$$$
untitled.cdx
csChFnd80/08041714322D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (17)
17

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Tasigna

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Bcr-Abl

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641571-10-0

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untitled.cdx

$$$$
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csChFnd80/08041714322D

 32 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (18)
18

>  <Formula> (18)
C21H24ClN7O2S

>  <MolWeight> (18)
473.97896

>  <Item Name> (18)
Pazopanib HCl

>  <Catalog Number> (18)
S1035

>  <Synonyms> (18)
GW786034

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

>  <Form> (18)
Hydrochloride

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

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

>  <ALogP> (18)
4.123

>  <HBA_Count> (18)
5

>  <HBD_Count> (18)
2

>  <Num_RotatableBonds> (18)
5

>  <Name> (18)
untitled.cdx

$$$$
Dimesna.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (19)
19

>  <Formula> (19)
C4H8Na2O6S4

>  <MolWeight> (19)
326.34226

>  <Item Name> (19)
Dimesna

>  <Catalog Number> (19)
S1201

>  <Synonyms> (19)
BNP7787, Tavocept, BioNumerik

>  <Target> (19)
Others

>  <Form> (19)
Disodium salt

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

>  <CAS Number> (19)
16208-51-8

>  <ALogP> (19)
-4.295

>  <HBA_Count> (19)
0

>  <HBD_Count> (19)
0

>  <Num_RotatableBonds> (19)
7

>  <Name> (19)
Dimesna.cdx

$$$$
RAPAMYCIN.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (20)
20

>  <Formula> (20)
C51H79NO13

>  <MolWeight> (20)
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>  <Item Name> (20)
Rapamycin (Sirolimus)

>  <Catalog Number> (20)
S1039

>  <Synonyms> (20)
N/A

>  <Target> (20)
mTOR

>  <Form> (20)
Free Base

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

>  <CAS Number> (20)
53123-88-9

>  <ALogP> (20)
6.295

>  <HBA_Count> (20)
10

>  <HBD_Count> (20)
2

>  <Num_RotatableBonds> (20)
6

>  <Name> (20)
RAPAMYCIN.cdx

$$$$

csChFnd80/08041714322D

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M  END
>  <Mol_ID> (21)
21

>  <Formula> (21)
C28H24ClF3N4O6S

>  <MolWeight> (21)
637.0265696

>  <Item Name> (21)
Sorafenib Tosylate

>  <Catalog Number> (21)
S1040

>  <Synonyms> (21)
Bay 43-9006

>  <Target> (21)
VEGFR, PDGFR, Raf

>  <Form> (21)
Tosylate

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

>  <CAS Number> (21)
475207-59-1

>  <ALogP> (21)
5.824

>  <HBA_Count> (21)
4

>  <HBD_Count> (21)
3

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7

$$$$

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M  END
>  <Mol_ID> (22)
22

>  <Formula> (22)
C26H33FN4O7

>  <MolWeight> (22)
532.5612232

>  <Item Name> (22)
Sunitinib Malate (Sutent)

>  <Catalog Number> (22)
S1042

>  <Synonyms> (22)
SU-11248

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

>  <Form> (22)
Malate

>  <URL> (22)
http://www.selleckchem.com/products/Sunitinib-Malate-(Sutent).html

>  <CAS Number> (22)
341031-54-7

>  <ALogP> (22)
-1.049

>  <HBA_Count> (22)
4

>  <HBD_Count> (22)
4

>  <Num_RotatableBonds> (22)
10

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (23)
23

>  <Formula> (23)
C22H24BrFN4O2

>  <MolWeight> (23)
475.3539632

>  <Item Name> (23)
Vandetanib (ZD6474)

>  <Catalog Number> (23)
S1046

>  <Synonyms> (23)
ZD6474

>  <Target> (23)
VEGFR

>  <Form> (23)
Free Base

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

>  <CAS Number> (23)
443913-73-3

>  <ALogP> (23)
5.087

>  <HBA_Count> (23)
4

>  <HBD_Count> (23)
1

>  <Num_RotatableBonds> (23)
6

>  <Name> (23)
untitled.cdx

$$$$
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M  END
>  <Mol_ID> (24)
24

>  <Formula> (24)
C14H20N2O3

>  <MolWeight> (24)
264.3202

>  <Item Name> (24)
Vorinostat (SAHA, MK0683)

>  <Catalog Number> (24)
S1047

>  <Synonyms> (24)
Zolinza, MK-0683

>  <Target> (24)
HDAC

>  <Form> (24)
Free Base

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

>  <CAS Number> (24)
149647-78-9

>  <ALogP> (24)
2.005

>  <HBA_Count> (24)
2

>  <HBD_Count> (24)
2

>  <Num_RotatableBonds> (24)
8

>  <Name> (24)
vorinostat.cdx

$$$$
untitled.cdx
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Aurora Kinase

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639089-54-6

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SNDX-275

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HDAC

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untitled.cdx

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PKC

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M  END
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29

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C28H30N6OS

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498.6424

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S1064

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N/A

>  <Target> (29)
c-Kit, PDGFR, FGFR, FAK

>  <Form> (29)
Free Base

>  <URL> (29)
http://www.selleckchem.com/products/Masitinib-(AB1010).html

>  <CAS Number> (29)
790299-79-5

>  <ALogP> (29)
4.475

>  <HBA_Count> (29)
3

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2

>  <Num_RotatableBonds> (29)
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>  <Name> (29)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (30)
30

>  <Formula> (30)
C23H27N7O3S2

>  <MolWeight> (30)
513.63558

>  <Item Name> (30)
GDC-0941

>  <Catalog Number> (30)
S1065

>  <Synonyms> (30)
N/A

>  <Target> (30)
PI3K

>  <Form> (30)
Free Base

>  <URL> (30)
http://www.selleckchem.com/products/GDC-0941.html

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

>  <ALogP> (30)
2.153

>  <HBA_Count> (30)
6

>  <HBD_Count> (30)
1

>  <Num_RotatableBonds> (30)
5

>  <Name> (30)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (31)
31

>  <Formula> (31)
C19H14Cl2N2O3S

>  <MolWeight> (31)
421.29706

>  <Item Name> (31)
Vismodegib (GDC-0449)

>  <Catalog Number> (31)
S1082

>  <Synonyms> (31)
N/A

>  <Target> (31)
Hedgehog, P-gp

>  <Form> (31)
Free Base

>  <URL> (31)
http://www.selleckchem.com/products/GDC-0449.html

>  <CAS Number> (31)
879085-55-9

>  <ALogP> (31)
4.265

>  <HBA_Count> (31)
4

>  <HBD_Count> (31)
1

>  <Num_RotatableBonds> (31)
4

>  <Name> (31)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (32)
32

>  <Formula> (32)
C15H14N2O4S

>  <MolWeight> (32)
318.34766

>  <Item Name> (32)
Belinostat (PXD101)

>  <Catalog Number> (32)
S1085

>  <Synonyms> (32)
N/A

>  <Target> (32)
HDAC

>  <Form> (32)
Free Base

>  <URL> (32)
http://www.selleckchem.com/products/Belinostat.html

>  <CAS Number> (32)
414864-00-9

>  <ALogP> (32)
1.8

>  <HBA_Count> (32)
3

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2

>  <Num_RotatableBonds> (32)
5

>  <Name> (32)
untitled.cdx

$$$$
BSI-201.cdx
csChFnd80/08041714322D

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PARP

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34

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C21H23N3O5

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397.42442

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PCI-24781 (Abexinostat)

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S1090

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CRA-02478

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HDAC

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Free Base

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http://www.selleckchem.com/products/PCI-24781.html

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783355-60-2

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2.353

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4

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2

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untitled.cdx

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35

>  <Formula> (35)
C19H21FN3O5P

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421.3593042

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Rucaparib (AG-014699,PF-01367338) phosphate

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S1098

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AG-014447

>  <Target> (35)
PARP

>  <Form> (35)
Phosphate

>  <URL> (35)
http://www.selleckchem.com/products/AG-014699.html

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459868-92-9

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2.49

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36

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C20H17Cl3N4

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>  <Item Name> (36)
Vatalanib (PTK787) 2HCl

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ZK222584

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VEGFR, c-Kit, Flt

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Dihydrochloride

>  <URL> (36)
http://www.selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

>  <CAS Number> (36)
212141-51-0

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1

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4

>  <Name> (36)
untitled.cdx

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>  <Mol_ID> (37)
37

>  <Formula> (37)
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>  <Item Name> (37)
Foretinib (GSK1363089, XL880)

>  <Catalog Number> (37)
S1111

>  <Synonyms> (37)
N/A

>  <Target> (37)
c-Met, VEGFR

>  <Form> (37)
Free Base

>  <URL> (37)
http://www.selleckchem.com/products/XL880(GSK1363089,EXEL-2880).html

>  <CAS Number> (37)
849217-64-7

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4.437

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7

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2

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12

>  <Name> (37)
1.cdx

$$$$
Everolimus.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (38)
38

>  <Formula> (38)
C53H83NO14

>  <MolWeight> (38)
958.22442

>  <Item Name> (38)
Everolimus (RAD001)

>  <Catalog Number> (38)
S1120

>  <Synonyms> (38)
Certican, Zortress, Afinitor

>  <Target> (38)
mTOR

>  <Form> (38)
Free Base

>  <URL> (38)
http://www.selleckchem.com/products/Everolimus(RAD001).html

>  <CAS Number> (38)
159351-69-6

>  <ALogP> (38)
6.164

>  <HBA_Count> (38)
11

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2

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9

>  <Name> (38)
Everolimus.cdx

$$$$
726169-73-9.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (39)
39

>  <Formula> (39)
C23H20N6O

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396.4445

>  <Item Name> (39)
Mocetinostat (MGCD0103)

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S1122

>  <Synonyms> (39)
N/A

>  <Target> (39)
HDAC

>  <Form> (39)
Free Base

>  <URL> (39)
http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

>  <CAS Number> (39)
726169-73-9

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2.798

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4

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3

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>  <Name> (39)
726169-73-9.cdx

$$$$
s1023.cdx
csChFnd80/08041714322D

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(CP358774, NSC 718781) HCl

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EGFR

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Hydrochloride

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http://www.selleckchem.com/products/Erlotinib-Hydrochloride.

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s1023.cdx

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>  <Formula> (41)
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Alisertib

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Aurora Kinase

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http://www.selleckchem.com/products/MLN8237.html

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1028486-01-2

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42

>  <Formula> (42)
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59937-28-9

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N/A

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Microtubule Associated

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Free Base

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http://www.selleckchem.com/products/Docetaxel(Taxotere).html

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114977-28-5

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2.586

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>  <Name> (47)
Docetaxel.cdx

$$$$
Paclitaxel.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (48)
48

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C47H51NO14

>  <MolWeight> (48)
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>  <Item Name> (48)
Paclitaxel (Taxol)

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S1150

>  <Synonyms> (48)
N/A

>  <Target> (48)
Microtubule Associated

>  <Form> (48)
Free Base

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

>  <CAS Number> (48)
33069-62-4

>  <ALogP> (48)
3.055

>  <HBA_Count> (48)
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>  <HBD_Count> (48)
3

>  <Num_RotatableBonds> (48)
14

>  <Name> (48)
Paclitaxel.cdx

$$$$
untitled.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (49)
49

>  <Formula> (49)
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>  <MolWeight> (49)
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>  <Item Name> (49)
Roscovitine (Seliciclib, CYC202)

>  <Catalog Number> (49)
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>  <Synonyms> (49)
N/A

>  <Target> (49)
CDK

>  <Form> (49)
Free Base

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

>  <CAS Number> (49)
186692-46-6

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3

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>  <Name> (49)
untitled.cdx

$$$$
Capecitabine.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (50)
50

>  <Formula> (50)
C15H22FN3O6

>  <MolWeight> (50)
359.3500832

>  <Item Name> (50)
Capecitabine (Xeloda)

>  <Catalog Number> (50)
S1156

>  <Synonyms> (50)
Captabin

>  <Target> (50)
DNA/RNA Synthesis

>  <Form> (50)
Free Base

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

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

>  <ALogP> (50)
0.82

>  <HBA_Count> (50)
5

>  <HBD_Count> (50)
3

>  <Num_RotatableBonds> (50)
7

>  <Name> (50)
Capecitabine.cdx

$$$$
BAY 73-4506.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (51)
51

>  <Formula> (51)
C21H15ClF4N4O3

>  <MolWeight> (51)
482.8154128

>  <Item Name> (51)
Regorafenib (BAY 73-4506)

>  <Catalog Number> (51)
S1178

>  <Synonyms> (51)
BAY 73-4506

>  <Target> (51)
c-Kit, Raf, VEGFR

>  <Form> (51)
Free Base

>  <URL> (51)
http://www.selleckchem.com/products/BAY-73-4506.html

>  <CAS Number> (51)
755037-03-7

>  <ALogP> (51)
4.381

>  <HBA_Count> (51)
4

>  <HBD_Count> (51)
3

>  <Num_RotatableBonds> (51)
6

>  <Name> (51)
BAY 73-4506.cdx

$$$$
Ritonavir.cdx
csChFnd80/08041714322D

 50 53  0  0  0  0  0  0  0  0999 V2000
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 38 40  2  0  0  0  0
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M  END
>  <Mol_ID> (52)
52

>  <Formula> (52)
C37H48N6O5S2

>  <MolWeight> (52)
720.94422

>  <Item Name> (52)
Ritonavir

>  <Catalog Number> (52)
S1185

>  <Synonyms> (52)
Norvir, Norvir Softgel

>  <Target> (52)
HIV Protease

>  <Form> (52)
Free Base

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

>  <CAS Number> (52)
155213-67-5

>  <ALogP> (52)
4.978

>  <HBA_Count> (52)
6

>  <HBD_Count> (52)
4

>  <Num_RotatableBonds> (52)
18

>  <Name> (52)
Ritonavir.cdx

$$$$
Anastrozole.cdx
csChFnd80/08041714322D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (53)
53

>  <Formula> (53)
C17H19N5

>  <MolWeight> (53)
293.36626

>  <Item Name> (53)
Anastrozole

>  <Catalog Number> (53)
S1188

>  <Synonyms> (53)
Arimidex

>  <Target> (53)
Aromatase

>  <Form> (53)
Free Base

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

>  <CAS Number> (53)
120511-73-1

>  <ALogP> (53)
2.965

>  <HBA_Count> (53)
2

>  <HBD_Count> (53)
0

>  <Num_RotatableBonds> (53)
4

>  <Name> (53)
Anastrozole.cdx

$$$$
Aprepitant.cdx
csChFnd80/08041714322D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (54)
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Aprepitant (MK-0869)

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S1189

>  <Synonyms> (54)
MK-0869, MK-869, L-754030, Emend

>  <Target> (54)
Substance P

>  <Form> (54)
Free Base

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

>  <CAS Number> (54)
170729-80-3

>  <ALogP> (54)
4.635

>  <HBA_Count> (54)
4

>  <HBD_Count> (54)
2

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8

>  <Name> (54)
Aprepitant.cdx

$$$$
bicalutamide.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (55)
55

>  <Formula> (55)
C18H14F4N2O4S

>  <MolWeight> (55)
430.3733728

>  <Item Name> (55)
Bicalutamide (Casodex)

>  <Catalog Number> (55)
S1190

>  <Synonyms> (55)
N/A

>  <Target> (55)
Androgen Receptor, P450

>  <Form> (55)
Free Base

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

>  <CAS Number> (55)
90357-06-5

>  <ALogP> (55)
2.926

>  <HBA_Count> (55)
3

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1

>  <Num_RotatableBonds> (55)
6

>  <Name> (55)
bicalutamide.cdx

$$$$
Fulvestrant.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (56)
56

>  <Formula> (56)
C32H47F5O3S

>  <MolWeight> (56)
606.770796

>  <Item Name> (56)
Fulvestrant (Faslodex)

>  <Catalog Number> (56)
S1191

>  <Synonyms> (56)
N/A

>  <Target> (56)
Estrogen/progestogen Receptor

>  <Form> (56)
Free Base

>  <URL> (56)
http://www.selleckchem.com/products/Fulvestrant.html

>  <CAS Number> (56)
129453-61-8

>  <ALogP> (56)
8.437

>  <HBA_Count> (56)
1

>  <HBD_Count> (56)
2

>  <Num_RotatableBonds> (56)
15

>  <Name> (56)
Fulvestrant.cdx

$$$$
Raltitrexed.cdx
csChFnd80/08041714322D

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M  END
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57

>  <Formula> (57)
C21H22N4O6S

>  <MolWeight> (57)
458.48758

>  <Item Name> (57)
Raltitrexed (Tomudex)

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S1192

>  <Synonyms> (57)
N/A

>  <Target> (57)
DNA/RNA Synthesis

>  <Form> (57)
Free Base

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

>  <CAS Number> (57)
112887-68-0

>  <ALogP> (57)
1.528

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5

>  <HBD_Count> (57)
2

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9

>  <Name> (57)
Raltitrexed.cdx

$$$$
S119401 CUDC-101.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (58)
58

>  <Formula> (58)
C24H26N4O4

>  <MolWeight> (58)
434.48764

>  <Item Name> (58)
CUDC-101

>  <Catalog Number> (58)
S1194

>  <Synonyms> (58)
N/A

>  <Target> (58)
HDAC, EGFR, HER2

>  <Form> (58)
Free Base

>  <URL> (58)
http://www.selleckchem.com/products/CUDC-101.html

>  <CAS Number> (58)
1012054-59-9

>  <ALogP> (58)
5.376

>  <HBA_Count> (58)
5

>  <HBD_Count> (58)
2

>  <Num_RotatableBonds> (58)
11

>  <Name> (58)
S119401 CUDC-101.cdx

$$$$
Exemestane.cdx
csChFnd80/08041714322D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (59)
59

>  <Formula> (59)
C20H24O2

>  <MolWeight> (59)
296.40336

>  <Item Name> (59)
Exemestane

>  <Catalog Number> (59)
S1196

>  <Synonyms> (59)
Aromasin

>  <Target> (59)
Aromatase

>  <Form> (59)
Free Base

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

>  <CAS Number> (59)
107868-30-4

>  <ALogP> (59)
3.606

>  <HBA_Count> (59)
2

>  <HBD_Count> (59)
0

>  <Num_RotatableBonds> (59)
0

>  <Name> (59)
Exemestane.cdx

$$$$
Irinotecan.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (60)
60

>  <Formula> (60)
C33H38N4O6

>  <MolWeight> (60)
586.67802

>  <Item Name> (60)
Irinotecan

>  <Catalog Number> (60)
S1198

>  <Synonyms> (60)
Camptosar, Campto

>  <Target> (60)
Topoisomerase

>  <Form> (60)
Free Base

>  <URL> (60)
http://www.selleckchem.com/products/Irinotecan.html

>  <CAS Number> (60)
97682-44-5

>  <ALogP> (60)
3.686

>  <HBA_Count> (60)
6

>  <HBD_Count> (60)
0

>  <Num_RotatableBonds> (60)
5

>  <Name> (60)
Irinotecan.cdx

$$$$
Cladribine.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (61)
61

>  <Formula> (61)
C10H12ClN5O3

>  <MolWeight> (61)
285.68698

>  <Item Name> (61)
Cladribine

>  <Catalog Number> (61)
S1199

>  <Synonyms> (61)
Leustatin

>  <Target> (61)
DNA/RNA Synthesis

>  <Form> (61)
Free Base

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

>  <CAS Number> (61)
4291-63-8

>  <ALogP> (61)
-0.259

>  <HBA_Count> (61)
4

>  <HBD_Count> (61)
3

>  <Num_RotatableBonds> (61)
2

>  <Name> (61)
Cladribine.cdx

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/08041714322D

 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> (62)
62

>  <Formula> (62)
C8H12N4O4

>  <MolWeight> (62)
228.20528

>  <Item Name> (62)
Decitabine

>  <Catalog Number> (62)
S1200

>  <Synonyms> (62)
Dacogen

>  <Target> (62)
DNA/RNA Synthesis

>  <Form> (62)
Free Base

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

>  <CAS Number> (62)
2353-33-5

>  <ALogP> (62)
-1.093

>  <HBA_Count> (62)
4

>  <HBD_Count> (62)
3

>  <Num_RotatableBonds> (62)
2

>  <Name> (62)
decitabine (2¡ä-deoxy-5-azacytidine).cdx

$$$$
Dutasteride.cdx
csChFnd80/08041714322D

 41 45  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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M  END
>  <Mol_ID> (63)
63

>  <Formula> (63)
C27H30F6N2O2

>  <MolWeight> (63)
528.5297192

>  <Item Name> (63)
Dutasteride

>  <Catalog Number> (63)
S1202

>  <Synonyms> (63)
Avodart

>  <Target> (63)
5-alpha Reductase

>  <Form> (63)
Free Base

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

>  <CAS Number> (63)
164656-23-9

>  <ALogP> (63)
5.703

>  <HBA_Count> (63)
2

>  <HBD_Count> (63)
2

>  <Num_RotatableBonds> (63)
4

>  <Name> (63)
Dutasteride.cdx

$$$$
AV-951.cdx
csChFnd80/08041714322D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (64)
64

>  <Formula> (64)
C22H19ClN4O5

>  <MolWeight> (64)
454.86306

>  <Item Name> (64)
Tivozanib (AV-951)

>  <Catalog Number> (64)
S1207

>  <Synonyms> (64)
N/A

>  <Target> (64)
VEGFR, c-Kit, PDGFR

>  <Form> (64)
Free Base

>  <URL> (64)
http://www.selleckchem.com/products/AV-951.html

>  <CAS Number> (64)
475108-18-0

>  <ALogP> (64)
4.039

>  <HBA_Count> (64)
7

>  <HBD_Count> (64)
2

>  <Num_RotatableBonds> (64)
6

>  <Name> (64)
AV-951.cdx

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (65)
65

>  <Formula> (65)
C27H30ClNO11

>  <MolWeight> (65)
579.9802

>  <Item Name> (65)
Doxorubicin (Adriamycin) HCl

>  <Catalog Number> (65)
S1208

>  <Synonyms> (65)
N/A

>  <Target> (65)
Topoisomerase

>  <Form> (65)
Hydrochloride

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

>  <CAS Number> (65)
25316-40-9

>  <ALogP> (65)
0.338

>  <HBA_Count> (65)
6

>  <HBD_Count> (65)
5

>  <Num_RotatableBonds> (65)
5

>  <Name> (65)
Adriamycin (Doxorubicin Hydrochloride).cdx

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (66)
66

>  <Formula> (66)
C4H3FN2O2

>  <MolWeight> (66)
130.0772232

>  <Item Name> (66)
Adrucil (Fluorouracil)

>  <Catalog Number> (66)
S1209

>  <Synonyms> (66)
5-FU, Carac, Efudex, Fluoroplex

>  <Target> (66)
DNA/RNA Synthesis

>  <Form> (66)
Free Base

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

>  <CAS Number> (66)
51-21-8

>  <ALogP> (66)
-1.102

>  <HBA_Count> (66)
2

>  <HBD_Count> (66)
2

>  <Num_RotatableBonds> (66)
0

>  <Name> (66)
Adrucil (Fluorouracil).cdx

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/08041714322D

 33 35  0  0  0  0  0  0  0  0999 V2000
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 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (67)
67

>  <Formula> (67)
C20H22N8O5

>  <MolWeight> (67)
454.43928

>  <Item Name> (67)
Abitrexate (Methotrexate)

>  <Catalog Number> (67)
S1210

>  <Synonyms> (67)
Methotrexate, Rheumatrex, Trexall

>  <Target> (67)
DHFR

>  <Form> (67)
Free Base

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

>  <CAS Number> (67)
59-05-2

>  <ALogP> (67)
0.114

>  <HBA_Count> (67)
7

>  <HBD_Count> (67)
3

>  <Num_RotatableBonds> (67)
9

>  <Name> (67)
Abitrexate (Methotrexate).cdx

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/08041714322D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (68)
68

>  <Formula> (68)
C16H22Cl3N3O2

>  <MolWeight> (68)
394.72378

>  <Item Name> (68)
Bendamustine HCL

>  <Catalog Number> (68)
S1212

>  <Synonyms> (68)
Ribomustin, Treanda, SDX-105

>  <Target> (68)
DNA/RNA Synthesis

>  <Form> (68)
Hydrochloride

>  <URL> (68)
http://www.selleckchem.com/products/Bendamustine-Hydrochloride.html

>  <CAS Number> (68)
3543-75-7

>  <ALogP> (68)
3.988

>  <HBA_Count> (68)
2

>  <HBD_Count> (68)
0

>  <Num_RotatableBonds> (68)
9

>  <Name> (68)
Bendamustine Hydrochloride.cdx

$$$$
Arranon (Nelarabine).cdx
csChFnd80/08041714322D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 13  7  1  6  0  0  0
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M  END
>  <Mol_ID> (69)
69

>  <Formula> (69)
C11H15N5O5

>  <MolWeight> (69)
297.2673

>  <Item Name> (69)
Nelarabine (Arranon)

>  <Catalog Number> (69)
S1213

>  <Synonyms> (69)
Arranon

>  <Target> (69)
DNA/RNA Synthesis

>  <Form> (69)
Free Base

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

>  <CAS Number> (69)
121032-29-9

>  <ALogP> (69)
-1.376

>  <HBA_Count> (69)
5

>  <HBD_Count> (69)
4

>  <Num_RotatableBonds> (69)
3

>  <Name> (69)
Arranon (Nelarabine).cdx

$$$$
Bleomycin sulfate.cdx
csChFnd80/08041714322D

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Bleomycin sulfate

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S1214

>  <Synonyms> (70)
Blenoxane

>  <Target> (70)
DNA/RNA Synthesis

>  <Form> (70)
Sulfate

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

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9041-93-4

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>  <Name> (70)
Bleomycin sulfate.cdx

$$$$
Clofarabine.cdx
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>  <Mol_ID> (71)
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Clolar, Evoltra

>  <Target> (71)
DNA/RNA Synthesis

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Free Base

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

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123318-82-1

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>  <Name> (71)
Clofarabine.cdx

$$$$
Dexrazoxane Hydrochloride.cdx
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  1  2  1  0  0  0  0
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 13 19  2  0  0  0  0
M  END
>  <Mol_ID> (72)
72

>  <Formula> (72)
C11H17ClN4O4

>  <MolWeight> (72)
304.73008

>  <Item Name> (72)
Dexrazoxane Hydrochloride

>  <Catalog Number> (72)
S1222

>  <Synonyms> (72)
Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (72)
Others

>  <Form> (72)
Hydrochloride

>  <URL> (72)
http://www.selleckchem.com/products/Dexrazoxane-Hydrochloride.html

>  <CAS Number> (72)
149003-01-0

>  <ALogP> (72)
-1.722

>  <HBA_Count> (72)
4

>  <HBD_Count> (72)
2

>  <Num_RotatableBonds> (72)
3

>  <Name> (72)
Dexrazoxane Hydrochloride.cdx

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/08041714322D

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   11.9151   11.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (73)
73

>  <Formula> (73)
C27H30ClNO11

>  <MolWeight> (73)
579.9802

>  <Item Name> (73)
Epirubicin Hydrochloride

>  <Catalog Number> (73)
S1223

>  <Synonyms> (73)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (73)
Topoisomerase

>  <Form> (73)
Hydrochloride

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

>  <CAS Number> (73)
56390-09-1

>  <ALogP> (73)
0.338

>  <HBA_Count> (73)
6

>  <HBD_Count> (73)
5

>  <Num_RotatableBonds> (73)
5

>  <Name> (73)
Ellence (Epirubicin Hydrochloride).cdx

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/08041714322D

 15 13  0  0  0  0  0  0  0  0999 V2000
    7.6418    1.5200    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
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    9.7961    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 14  1  6  0  0  0
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M  END
>  <Mol_ID> (74)
74

>  <Formula> (74)
C8H14N2O4Pt

>  <MolWeight> (74)
397.28576

>  <Item Name> (74)
Oxaliplatin (Eloxatin)

>  <Catalog Number> (74)
S1224

>  <Synonyms> (74)
Eloxatin

>  <Target> (74)
DNA/RNA Synthesis

>  <Form> (74)
Free Base

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

>  <CAS Number> (74)
61825-94-3

>  <ALogP> (74)
-3.423

>  <HBA_Count> (74)
0

>  <HBD_Count> (74)
2

>  <Num_RotatableBonds> (74)
1

>  <Name> (74)
Eloxatin (Oxaliplatin).cdx

$$$$
Etoposide.cdx
csChFnd80/08041714322D

 47 53  0  0  0  0  0  0  0  0999 V2000
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 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (75)
75

>  <Formula> (75)
C29H32O13

>  <MolWeight> (75)
588.55658

>  <Item Name> (75)
Etoposide (VP-16)
Etoposide

>  <Catalog Number> (75)
S1225

>  <Synonyms> (75)
Vepesid

>  <Target> (75)
Topoisomerase

>  <Form> (75)
Free Base

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

>  <CAS Number> (75)
33419-42-0

>  <ALogP> (75)
0.935

>  <HBA_Count> (75)
10

>  <HBD_Count> (75)
3

>  <Num_RotatableBonds> (75)
5

>  <Name> (75)
Etoposide.cdx

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/08041714322D

 35 38  0  0  0  0  0  0  0  0999 V2000
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 18 13  1  0  0  0  0
 11 19  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 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 33  1  0  0  0  0
 33 28  1  0  0  0  0
 12 34  2  0  0  0  0
M  END
>  <Mol_ID> (76)
76

>  <Formula> (76)
C28H28ClNO4S

>  <MolWeight> (76)
510.04422

>  <Item Name> (76)
Evista (Raloxifene Hydrochloride)

>  <Catalog Number> (76)
S1227

>  <Synonyms> (76)
Raloxifene Hydrochloride, keoxifene

>  <Target> (76)
Estrogen/progestogen Receptor

>  <Form> (76)
Hydrochloride

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

>  <CAS Number> (76)
82640-04-8

>  <ALogP> (76)
6.843

>  <HBA_Count> (76)
2

>  <HBD_Count> (76)
2

>  <Num_RotatableBonds> (76)
7

>  <Name> (76)
Evista (Raloxifene Hydrochloride).cdx

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/08041714322D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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 12 13  1  0  0  0  0
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 12  7  1  6  0  0  0
 15 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 14 24  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (77)
77

>  <Formula> (77)
C10H13FN5O7P

>  <MolWeight> (77)
365.2116842

>  <Item Name> (77)
Fludarabine Phosphate (Fludara)

>  <Catalog Number> (77)
S1229

>  <Synonyms> (77)
N/A

>  <Target> (77)
DNA/RNA Synthesis

>  <Form> (77)
Phosphate

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

>  <CAS Number> (77)
75607-67-9

>  <ALogP> (77)
-1.384

>  <HBA_Count> (77)
5

>  <HBD_Count> (77)
3

>  <Num_RotatableBonds> (77)
4

>  <Name> (77)
Fludara (Fludarabine Phosphate).cdx

$$$$
Topotecan.cdx
csChFnd80/08041714322D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4247    7.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    2.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3130    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8804    0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2830    1.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 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 12  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 17 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 16  1  0  0  0  0
 25 28  2  0  0  0  0
 24 29  1  6  0  0  0
 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (78)
78

>  <Formula> (78)
C23H24ClN3O5

>  <MolWeight> (78)
457.90676

>  <Item Name> (78)
Topotecan HCl

>  <Catalog Number> (78)
S1231

>  <Synonyms> (78)
Hycamtin, NSC 609699

>  <Target> (78)
Topoisomerase

>  <Form> (78)
Hydrochloride

>  <URL> (78)
http://www.selleckchem.com/products/Topotecan-Hydrochloride.html

>  <CAS Number> (78)
119413-54-6

>  <ALogP> (78)
1.959

>  <HBA_Count> (78)
4

>  <HBD_Count> (78)
1

>  <Num_RotatableBonds> (78)
3

>  <Name> (78)
Topotecan.cdx

$$$$
Letrozole.cdx
csChFnd80/08041714322D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.2115    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4240    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    7.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    7.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  8  1  0  0  0  0
 10 11  3  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Mol_ID> (79)
79

>  <Formula> (79)
C17H11N5

>  <MolWeight> (79)
285.30274

>  <Item Name> (79)
Letrozole

>  <Catalog Number> (79)
S1235

>  <Synonyms> (79)
Femara, Piroxicam

>  <Target> (79)
Aromatase

>  <Form> (79)
Free Base

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

>  <CAS Number> (79)
112809-51-5

>  <ALogP> (79)
2.749

>  <HBA_Count> (79)
2

>  <HBD_Count> (79)
0

>  <Num_RotatableBonds> (79)
3

>  <Name> (79)
Letrozole.cdx

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/08041714322D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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C6H6N6O2

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Temozolomide

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S1237

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Methazolastone, Temodar, Temodal

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DNA/RNA Synthesis

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Free Base

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85622-93-1

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Methazolastone (Temozolomide).cdx

$$$$
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C15H17NO2

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Agomelatine

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Valdoxan, Melitor, Thymanax

>  <Target> (81)
5-HT Receptor

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Free Base

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

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138112-76-2

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Agomelatine.cdx

$$$$
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csChFnd80/08041714322D

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C23H21N5O3S

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N/A

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

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csChFnd80/08041714322D

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83

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C12H9F3N2O2

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Leflunomide

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S1247

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Arava

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Dehydrogenase

>  <Form> (83)
Free Base

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

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75706-12-6

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2.156

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leflunomide.cdx

$$$$
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csChFnd80/08041714322D

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Androgen Receptor, P450

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$$$$
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2745    6.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2816    7.9361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (85)
85

>  <Formula> (85)
C20H25NO2

>  <MolWeight> (85)
311.418

>  <Item Name> (85)
Dienogest

>  <Catalog Number> (85)
S1251

>  <Synonyms> (85)
Natazia

>  <Target> (85)
Estrogen/progestogen Receptor

>  <Form> (85)
Free Base

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

>  <CAS Number> (85)
65928-58-7

>  <ALogP> (85)
3.046

>  <HBA_Count> (85)
1

>  <HBD_Count> (85)
0

>  <Num_RotatableBonds> (85)
1

>  <Name> (85)
Dienogest.cdx

$$$$
nepafenac.cdx
csChFnd80/08041714322D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
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  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (86)
86

>  <Formula> (86)
C15H14N2O2

>  <MolWeight> (86)
254.28386

>  <Item Name> (86)
Nepafenac

>  <Catalog Number> (86)
S1255

>  <Synonyms> (86)
Nevanac

>  <Target> (86)
COX

>  <Form> (86)
Free Base

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

>  <CAS Number> (86)
78281-72-8

>  <ALogP> (86)
1.524

>  <HBA_Count> (86)
2

>  <HBD_Count> (86)
2

>  <Num_RotatableBonds> (86)
4

>  <Name> (86)
nepafenac.cdx

$$$$
Posaconazole.cdx
csChFnd80/08041714322D

 51 57  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (87)
87

>  <Formula> (87)
C37H42F2N8O4

>  <MolWeight> (87)
700.7773864

>  <Item Name> (87)
Posaconazole

>  <Catalog Number> (87)
S1257

>  <Synonyms> (87)
Noxafil

>  <Target> (87)
P450 (e.g. CYP17)

>  <Form> (87)
Free Base

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

>  <CAS Number> (87)
171228-49-2

>  <ALogP> (87)
5.096

>  <HBA_Count> (87)
6

>  <HBD_Count> (87)
1

>  <Num_RotatableBonds> (87)
12

>  <Name> (87)
Posaconazole.cdx

$$$$
prasugrel.cdx
csChFnd80/08041714322D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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M  END
>  <Mol_ID> (88)
88

>  <Formula> (88)
C20H20FNO3S

>  <MolWeight> (88)
373.4411032

>  <Item Name> (88)
Prasugrel (Effient)

>  <Catalog Number> (88)
S1258

>  <Synonyms> (88)
Effient, Efient, Prasita

>  <Target> (88)
P2 Receptor

>  <Form> (88)
Free Base

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

>  <CAS Number> (88)
150322-43-3

>  <ALogP> (88)
3.801

>  <HBA_Count> (88)
3

>  <HBD_Count> (88)
0

>  <Num_RotatableBonds> (88)
6

>  <Name> (88)
prasugrel.cdx

$$$$
Ramelteon.cdx
csChFnd80/08041714322D

 19 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (89)
89

>  <Formula> (89)
C16H21NO2

>  <MolWeight> (89)
259.34344

>  <Item Name> (89)
Ramelteon (TAK-375)

>  <Catalog Number> (89)
S1259

>  <Synonyms> (89)
Rozerem, TAK-375

>  <Target> (89)
MT Receptor

>  <Form> (89)
Free Base

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

>  <CAS Number> (89)
196597-26-9

>  <ALogP> (89)
2.826

>  <HBA_Count> (89)
2

>  <HBD_Count> (89)
1

>  <Num_RotatableBonds> (89)
4

>  <Name> (89)
Ramelteon.cdx

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (90)
90

>  <Formula> (90)
C22H23ClF3N

>  <MolWeight> (90)
393.8729296

>  <Item Name> (90)
AMG-073 HCl (Cinacalcet hydrochloride)

>  <Catalog Number> (90)
S1260

>  <Synonyms> (90)
Mimpara, Sensipar

>  <Target> (90)
CaSR

>  <Form> (90)
Hydrochloride

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

>  <CAS Number> (90)
364782-34-3

>  <ALogP> (90)
6.338

>  <HBA_Count> (90)
0

>  <HBD_Count> (90)
1

>  <Num_RotatableBonds> (90)
7

>  <Name> (90)
Cinacalcet Hydrochloride.cdx

$$$$
Celecoxib.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (91)
91

>  <Formula> (91)
C17H14F3N3O2S

>  <MolWeight> (91)
381.3721696

>  <Item Name> (91)
Celecoxib

>  <Catalog Number> (91)
S1261

>  <Synonyms> (91)
Celebrex, Celebra

>  <Target> (91)
COX

>  <Form> (91)
Free Base

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

>  <CAS Number> (91)
169590-42-5

>  <ALogP> (91)
4.428

>  <HBA_Count> (91)
3

>  <HBD_Count> (91)
1

>  <Num_RotatableBonds> (91)
4

>  <Name> (91)
Celecoxib.cdx

$$$$
BMS-708163.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (92)
92

>  <Formula> (92)
C20H17ClF4N4O4S

>  <MolWeight> (92)
520.8849928

>  <Item Name> (92)
BMS-708163 (Avagacestat)

>  <Catalog Number> (92)
S1262

>  <Synonyms> (92)
N/A

>  <Target> (92)
Gamma-secretase

>  <Form> (92)
Free Base

>  <URL> (92)
http://www.selleckchem.com/products/BMS-708163.html

>  <CAS Number> (92)
1146699-66-2

>  <ALogP> (92)
3.364

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6

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1

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>  <Name> (92)
BMS-708163.cdx

$$$$
PLX-4032.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (93)
93

>  <Formula> (93)
C23H18ClF2N3O3S

>  <MolWeight> (93)
489.9221264

>  <Item Name> (93)
Vemurafenib (PLX4032, RG7204)

>  <Catalog Number> (93)
S1267

>  <Synonyms> (93)
RG7204

>  <Target> (93)
Raf

>  <Form> (93)
Free Base

>  <URL> (93)
http://www.selleckchem.com/products/PLX-4032.html

>  <CAS Number> (93)
918504-65-1

>  <ALogP> (93)
4.953

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4

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2

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7

>  <Name> (93)
PLX-4032.cdx

$$$$
Adapalene.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (94)
94

>  <Formula> (94)
C28H28O3

>  <MolWeight> (94)
412.52012

>  <Item Name> (94)
Adapalene

>  <Catalog Number> (94)
S1276

>  <Synonyms> (94)
Differin

>  <Target> (94)
Retinoid Receptor

>  <Form> (94)
Free Base

>  <URL> (94)
http://www.selleckchem.com/products/Adapalene.html

>  <CAS Number> (94)
106685-40-9

>  <ALogP> (94)
6.279

>  <HBA_Count> (94)
2

>  <HBD_Count> (94)
0

>  <Num_RotatableBonds> (94)
4

>  <Name> (94)
Adapalene.cdx

$$$$
Altretamine.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (95)
95

>  <Formula> (95)
C9H18N6

>  <MolWeight> (95)
210.27942

>  <Item Name> (95)
Altretamine (Hexalen)

>  <Catalog Number> (95)
S1278

>  <Synonyms> (95)
Hexalen

>  <Target> (95)
DNA alkylator

>  <Form> (95)
Free Base

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

>  <CAS Number> (95)
645-05-6

>  <ALogP> (95)
1.995

>  <HBA_Count> (95)
3

>  <HBD_Count> (95)
0

>  <Num_RotatableBonds> (95)
3

>  <Name> (95)
Altretamine.cdx

$$$$
Amisulpride.cdx
csChFnd80/08041714322D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (96)
96

>  <Formula> (96)
C17H27N3O4S

>  <MolWeight> (96)
369.47898

>  <Item Name> (96)
Amisulpride

>  <Catalog Number> (96)
S1280

>  <Synonyms> (96)
Solian

>  <Target> (96)
Dopamine Receptor

>  <Form> (96)
Free Base

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

>  <CAS Number> (96)
71675-85-9

>  <ALogP> (96)
1.127

>  <HBA_Count> (96)
4

>  <HBD_Count> (96)
2

>  <Num_RotatableBonds> (96)
7

>  <Name> (96)
Amisulpride.cdx

$$$$
Aniracetam.cdx
csChFnd80/08041714322D

 16 17  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (97)
97

>  <Formula> (97)
C12H13NO3

>  <MolWeight> (97)
219.23652

>  <Item Name> (97)
Aniracetam

>  <Catalog Number> (97)
S1281

>  <Synonyms> (97)
Draganon, Sarpul, Ampamet

>  <Target> (97)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (97)
Free Base

>  <URL> (97)
http://www.selleckchem.com/products/Aniracetam.html

>  <CAS Number> (97)
72432-10-1

>  <ALogP> (97)
1.267

>  <HBA_Count> (97)
3

>  <HBD_Count> (97)
0

>  <Num_RotatableBonds> (97)
2

>  <Name> (97)
Aniracetam.cdx

$$$$
Asenapine maleate.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (98)
98

>  <Formula> (98)
C21H20ClNO5

>  <MolWeight> (98)
401.8402

>  <Item Name> (98)
Asenapine maleate

>  <Catalog Number> (98)
S1283

>  <Synonyms> (98)
Saphris

>  <Target> (98)
Adrenergic Receptor, 5-HT Receptor

>  <Form> (98)
Maleate

>  <URL> (98)
http://www.selleckchem.com/products/Asenapine.html

>  <CAS Number> (98)
65576-45-6, 135883-08-8 (Maleic acid)

>  <ALogP> (98)
0.883

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3

>  <HBD_Count> (98)
0

>  <Num_RotatableBonds> (98)
2

>  <Name> (98)
Asenapine maleate.cdx

$$$$
Benazepril hydrochloride.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (99)
99

>  <Formula> (99)
C24H29ClN2O5

>  <MolWeight> (99)
460.95046

>  <Item Name> (99)
Benazepril hydrochloride

>  <Catalog Number> (99)
S1284

>  <Synonyms> (99)
Lotensin

>  <Target> (99)
RAAS

>  <Form> (99)
Hydrochloride

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

>  <CAS Number> (99)
86541-74-4

>  <ALogP> (99)
1.003

>  <HBA_Count> (99)
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1

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>  <Name> (99)
Benazepril hydrochloride.cdx

$$$$
Budesonide.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (100)
100

>  <Formula> (100)
C25H34O6

>  <MolWeight> (100)
430.53386

>  <Item Name> (100)
Budesonide

>  <Catalog Number> (100)
S1286

>  <Synonyms> (100)
Rhinocort, Pulmicort , Entocort, Symbicort, Noex. Entocort EC

>  <Target> (100)
Glucocorticoid Receptor

>  <Form> (100)
Free Base

>  <URL> (100)
http://www.selleckchem.com/products/Budesonide.html

>  <CAS Number> (100)
51333-22-3

>  <ALogP> (100)
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>  <Name> (100)
Budesonide.cdx

$$$$
Bumetanide.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (101)
101

>  <Formula> (101)
C17H20N2O5S

>  <MolWeight> (101)
364.4161

>  <Item Name> (101)
Bumetanide

>  <Catalog Number> (101)
S1287

>  <Synonyms> (101)
Bumex

>  <Target> (101)
Others

>  <Form> (101)
Free Base

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

>  <CAS Number> (101)
28395-03-1

>  <ALogP> (101)
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4

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>  <Name> (101)
Bumetanide.cdx

$$$$
Carmofur.cdx
csChFnd80/08041714322D

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 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (102)
102

>  <Formula> (102)
C11H16FN3O3

>  <MolWeight> (102)
257.2614432

>  <Item Name> (102)
Carmofur

>  <Catalog Number> (102)
S1289

>  <Synonyms> (102)
HCFU

>  <Target> (102)
Antimetabolites

>  <Form> (102)
Free Base

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

>  <CAS Number> (102)
61422-45-5

>  <ALogP> (102)
1.125

>  <HBA_Count> (102)
3

>  <HBD_Count> (102)
2

>  <Num_RotatableBonds> (102)
5

>  <Name> (102)
Carmofur.cdx

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/08041714322D

 29 29  0  0  0  0  0  0  0  0999 V2000
    9.6727    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8851    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (103)
103

>  <Formula> (103)
C21H27Cl3N2O3

>  <MolWeight> (103)
461.80968

>  <Item Name> (103)
Cetirizine Dihydrochloride

>  <Catalog Number> (103)
S1291

>  <Synonyms> (103)
Zyrtec, Reactine

>  <Target> (103)
Histamine Receptor

>  <Form> (103)
Dihydrochloride

>  <URL> (103)
http://www.selleckchem.com/products/Cetirizine-di-hcl.html

>  <CAS Number> (103)
83881-52-1

>  <ALogP> (103)
1.217

>  <HBA_Count> (103)
2

>  <HBD_Count> (103)
0

>  <Num_RotatableBonds> (103)
8

>  <Name> (103)
CETIRIZINE DI HCL.cdx

$$$$
Cilnidipine.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (104)
104

>  <Formula> (104)
C27H28N2O7

>  <MolWeight> (104)
492.52042

>  <Item Name> (104)
Cilnidipine

>  <Catalog Number> (104)
S1293

>  <Synonyms> (104)
FRC 8653

>  <Target> (104)
Calcium Channel

>  <Form> (104)
Free Base

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

>  <CAS Number> (104)
132203-70-4

>  <ALogP> (104)
3.686

>  <HBA_Count> (104)
5

>  <HBD_Count> (104)
1

>  <Num_RotatableBonds> (104)
12

>  <Name> (104)
Cilnidipine.cdx

$$$$
DIETHYLSTILBESTROL (diethylstilbestrol).cdx
csChFnd80/08041714322D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (105)
105

>  <Formula> (105)
C18H20O2

>  <MolWeight> (105)
268.3502

>  <Item Name> (105)
Diethylstilbestrol (Stilbestrol)

>  <Catalog Number> (105)
S1859

>  <Synonyms> (105)
diethylstilboestrol, DES, Stilbestrol, Agostilben

>  <Target> (105)
Estrogen/progestogen Receptor

>  <Form> (105)
Free Base

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

>  <CAS Number> (105)
56-53-1

>  <ALogP> (105)
5.137

>  <HBA_Count> (105)
0

>  <HBD_Count> (105)
2

>  <Num_RotatableBonds> (105)
4

>  <Name> (105)
DIETHYLSTILBESTROL (diethylstilbestrol).cdx

$$$$
Diltiazem HCl.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (106)
106

>  <Formula> (106)
C22H27ClN2O4S

>  <MolWeight> (106)
450.97878

>  <Item Name> (106)
Diltiazem HCl (Tiazac)

>  <Catalog Number> (106)
S1865

>  <Synonyms> (106)
Cardizem

>  <Target> (106)
Calcium Channel

>  <Form> (106)
Hydrochloride

>  <URL> (106)
http://www.selleckchem.com/products/Diltiazem-HCl(Tiazac).html

>  <CAS Number> (106)
33286-22-5

>  <ALogP> (106)
3.475

>  <HBA_Count> (106)
4

>  <HBD_Count> (106)
0

>  <Num_RotatableBonds> (106)
7

>  <Name> (106)
Diltiazem HCl.cdx

$$$$
Diphenhydramine hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (107)
107

>  <Formula> (107)
C17H22ClNO

>  <MolWeight> (107)
291.81568

>  <Item Name> (107)
Diphenhydramine HCl (Benadryl)

>  <Catalog Number> (107)
S1866

>  <Synonyms> (107)
Dimedrol

>  <Target> (107)
Histamine Receptor

>  <Form> (107)
Hydrochloride

>  <URL> (107)
http://www.selleckchem.com/products/Diphenhydramine-hydrochloride(Benadryl).html

>  <CAS Number> (107)
147-24-0

>  <ALogP> (107)
3.766

>  <HBA_Count> (107)
1

>  <HBD_Count> (107)
0

>  <Num_RotatableBonds> (107)
6

>  <Name> (107)
Diphenhydramine hydrochloride.cdx

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/08041714322D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (108)
108

>  <Formula> (108)
C21H24ClNO

>  <MolWeight> (108)
341.87436

>  <Item Name> (108)
Dapoxetine hydrochloride (Priligy)

>  <Catalog Number> (108)
S1869

>  <Synonyms> (108)
Priligy, LY-210448 hydrochloride

>  <Target> (108)
5-HT Receptor

>  <Form> (108)
Hydrochloride

>  <URL> (108)
http://www.selleckchem.com/products/Dapoxetine-hydrochloride(Priligy).html

>  <CAS Number> (108)
129938-20-1

>  <ALogP> (108)
4.917

>  <HBA_Count> (108)
1

>  <HBD_Count> (108)
0

>  <Num_RotatableBonds> (108)
6

>  <Name> (108)
Dapoxetine hydrochloride.cdx

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (109)
109

>  <Formula> (109)
C10H8Cl3N3O

>  <MolWeight> (109)
292.54902

>  <Item Name> (109)
Anagrelide hydrochloride

>  <Catalog Number> (109)
S3172

>  <Synonyms> (109)
N/A

>  <Target> (109)
PDE

>  <Form> (109)
Hydrochloride

>  <URL> (109)
http://www.selleckchem.com/products/anagrelide-hydrochloride.html

>  <CAS Number> (109)
58579-51-4

>  <ALogP> (109)
2.347

>  <HBA_Count> (109)
2

>  <HBD_Count> (109)
1

>  <Num_RotatableBonds> (109)
0

>  <Name> (109)
Anagrelide hydrochloride.cdx

$$$$
Antipyrine.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (110)
110

>  <Formula> (110)
C11H12N2O

>  <MolWeight> (110)
188.22578

>  <Item Name> (110)
Antipyrine

>  <Catalog Number> (110)
S3173

>  <Synonyms> (110)
N/A

>  <Target> (110)
COX

>  <Form> (110)
Free Base

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

>  <CAS Number> (110)
60-80-0

>  <ALogP> (110)
1.218

>  <HBA_Count> (110)
1

>  <HBD_Count> (110)
0

>  <Num_RotatableBonds> (110)
1

>  <Name> (110)
Antipyrine.cdx

$$$$
Felodipine.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (111)
111

>  <Formula> (111)
C18H19Cl2NO4

>  <MolWeight> (111)
384.25376

>  <Item Name> (111)
Felodipine (Plendil)

>  <Catalog Number> (111)
S1885

>  <Synonyms> (111)
Renedil, Feloday

>  <Target> (111)
NULL

>  <Form> (111)
Free Base

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

>  <CAS Number> (111)
72509-76-3

>  <ALogP> (111)
3.549

>  <HBA_Count> (111)
4

>  <HBD_Count> (111)
1

>  <Num_RotatableBonds> (111)
6

>  <Name> (111)
Felodipine.cdx

$$$$
Deflazacort.cdx
csChFnd80/08041714322D

 36 40  0  0  0  0  0  0  0  0999 V2000
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 14 24  1  1  0  0  0
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M  END
>  <Mol_ID> (112)
112

>  <Formula> (112)
C25H31NO6

>  <MolWeight> (112)
441.51674

>  <Item Name> (112)
Deflazacort (Calcort)

>  <Catalog Number> (112)
S1888

>  <Synonyms> (112)
Cortax, Decortil, Deflanil

>  <Target> (112)
Glucocorticoid Receptor

>  <Form> (112)
Free Base

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

>  <CAS Number> (112)
14484-47-0

>  <ALogP> (112)
1.67

>  <HBA_Count> (112)
6

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1

>  <Num_RotatableBonds> (112)
4

>  <Name> (112)
Deflazacort.cdx

$$$$
Nizatidine.cdx
csChFnd80/08041714322D

 21 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (113)
113

>  <Formula> (113)
C12H21N5O2S2

>  <MolWeight> (113)
331.45744

>  <Item Name> (113)
Nizatidine

>  <Catalog Number> (113)
S1890

>  <Synonyms> (113)
Axid

>  <Target> (113)
Histamine Receptor

>  <Form> (113)
Free Base

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

>  <CAS Number> (113)
76963-41-2

>  <ALogP> (113)
0.643

>  <HBA_Count> (113)
1

>  <HBD_Count> (113)
2

>  <Num_RotatableBonds> (113)
10

>  <Name> (113)
Nizatidine.cdx

$$$$
Dyclonine hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (114)
114

>  <Formula> (114)
C18H28ClNO2

>  <MolWeight> (114)
325.87342

>  <Item Name> (114)
Dyclonine hydrochloride

>  <Catalog Number> (114)
S2041

>  <Synonyms> (114)
N/A

>  <Target> (114)
Sodium Channel

>  <Form> (114)
Hydrochloride

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

>  <CAS Number> (114)
536-43-6

>  <ALogP> (114)
4.435

>  <HBA_Count> (114)
2

>  <HBD_Count> (114)
0

>  <Num_RotatableBonds> (114)
8

>  <Name> (114)
Dyclonine hydrochloride.cdx

$$$$
CARBILEV (carbidopa).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (115)
115

>  <Formula> (115)
C10H14N2O4

>  <MolWeight> (115)
226.22916

>  <Item Name> (115)
Carbidopa

>  <Catalog Number> (115)
S1891

>  <Synonyms> (115)
Lodosyn

>  <Target> (115)
Decarboxylase

>  <Form> (115)
Free Base

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

>  <CAS Number> (115)
28860-95-9

>  <ALogP> (115)
0.364

>  <HBA_Count> (115)
1

>  <HBD_Count> (115)
4

>  <Num_RotatableBonds> (115)
4

>  <Name> (115)
CARBILEV (carbidopa).cdx

$$$$
VALSARTAN (valsartan).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (116)
116

>  <Formula> (116)
C24H29N5O3

>  <MolWeight> (116)
435.51876

>  <Item Name> (116)
Valsartan (Diovan)

>  <Catalog Number> (116)
S1894

>  <Synonyms> (116)
N/A

>  <Target> (116)
RAAS

>  <Form> (116)
Free Base

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

>  <CAS Number> (116)
137862-53-4

>  <ALogP> (116)
4.538

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5

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1

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10

>  <Name> (116)
VALSARTAN (valsartan).cdx

$$$$

csChFnd80/08041714322D

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M  END
>  <Mol_ID> (117)
117

>  <Formula> (117)
C24H40N8O4

>  <MolWeight> (117)
504.6256

>  <Item Name> (117)
Dipyridamole (Persantine)

>  <Catalog Number> (117)
S1895

>  <Synonyms> (117)
Permole

>  <Target> (117)
PDE

>  <Form> (117)
Free Base

>  <URL> (117)
http://www.selleckchem.com/products/Dipyridamole(Permole,-Persantine).html

>  <CAS Number> (117)
58-32-2

>  <ALogP> (117)
2.483

>  <HBA_Count> (117)
4

>  <HBD_Count> (117)
4

>  <Num_RotatableBonds> (117)
12

$$$$
Hydroxyurea.cdx
csChFnd80/08041714322D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (118)
118

>  <Formula> (118)
CH4N2O2

>  <MolWeight> (118)
76.05466

>  <Item Name> (118)
Hydroxyurea (Cytodrox)

>  <Catalog Number> (118)
S1896

>  <Synonyms> (118)
Hydrea, Biosupressin

>  <Target> (118)
DNA/RNA Synthesis

>  <Form> (118)
Free Base

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

>  <CAS Number> (118)
127-07-1

>  <ALogP> (118)
-1.03

>  <HBA_Count> (118)
1

>  <HBD_Count> (118)
2

>  <Num_RotatableBonds> (118)
0

>  <Name> (118)
Hydroxyurea.cdx

$$$$
IOSAT (potassium iodide).cdx
csChFnd80/08041714322D

  2  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <Mol_ID> (119)
119

>  <Formula> (119)
IK

>  <MolWeight> (119)
166.00277

>  <Item Name> (119)
Potassium iodide

>  <Catalog Number> (119)
S1897

>  <Synonyms> (119)
N/A

>  <Target> (119)
Others

>  <Form> (119)
Inorganic salt

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

>  <CAS Number> (119)
7681-11-0

>  <ALogP> (119)
-3.113

>  <HBA_Count> (119)
0

>  <HBD_Count> (119)
0

>  <Num_RotatableBonds> (119)
0

>  <Name> (119)
IOSAT (potassium iodide).cdx

$$$$
Tropisetron hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (120)
120

>  <Formula> (120)
C17H21ClN2O2

>  <MolWeight> (120)
320.81384

>  <Item Name> (120)
Tropisetron HCl

>  <Catalog Number> (120)
S1898

>  <Synonyms> (120)
Navoban

>  <Target> (120)
5-HT Receptor

>  <Form> (120)
Hydrochloride

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

>  <CAS Number> (120)
105826-92-4

>  <ALogP> (120)
2.366

>  <HBA_Count> (120)
3

>  <HBD_Count> (120)
0

>  <Num_RotatableBonds> (120)
3

>  <Name> (120)
Tropisetron hydrochloride.cdx

$$$$
Nicotinamide.cdx
csChFnd80/08041714322D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (121)
121

>  <Formula> (121)
C6H6N2O

>  <MolWeight> (121)
122.12464

>  <Item Name> (121)
Nicotinamide (Vitamin B3)

>  <Catalog Number> (121)
S1899

>  <Synonyms> (121)
Niacinamide, Nicotinic acid amide

>  <Target> (121)
NULL

>  <Form> (121)
Free Base

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

>  <CAS Number> (121)
98-92-0

>  <ALogP> (121)
-0.319

>  <HBA_Count> (121)
2

>  <HBD_Count> (121)
1

>  <Num_RotatableBonds> (121)
1

>  <Name> (121)
Nicotinamide.cdx

$$$$
Vitamin B12.cdx
csChFnd80/08041714322D

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Vitamin B12

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S1902

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Cobalamin, vitamin B-12, Cyanocobalamin

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Vitamin

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Free Base

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68-19-9

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Vitamin B12.cdx

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/08041714322D

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123

>  <Formula> (123)
C14H10Cl2NNaO2

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318.13047

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Diclofenac Sodium

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S1903

>  <Synonyms> (123)
Voltaren, Solaraze, Ecofenac

>  <Target> (123)
COX

>  <Form> (123)
Sodium Salt

>  <URL> (123)
http://www.selleckchem.com/products/Diclofenac-sodium.html

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15307-79-6

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ARTHROTEC (diclofenac sodium).cdx

$$$$
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csChFnd80/08041714322D

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124

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C6H9N3O3

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Metronidazole (Flagyl)

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S1907

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Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587

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DNA/RNA Synthesis

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Free Base

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443-48-1

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3

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FLAGYL (metronidazole).cdx

$$$$
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csChFnd80/08041714322D

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>  <Mol_ID> (125)
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>  <Formula> (125)
C11H11F3N2O3

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Flutamide (Eulexin)

>  <Catalog Number> (125)
S1908

>  <Synonyms> (125)
Flutamin, Drogenil

>  <Target> (125)
P450

>  <Form> (125)
Free Base

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

>  <CAS Number> (125)
13311-84-7

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2.916

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1

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Flutamide .cdx

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (126)
126

>  <Formula> (126)
C24H25FNNaO4

>  <MolWeight> (126)
433.4477732

>  <Item Name> (126)
Fluvastatin sodium (Lescol)

>  <Catalog Number> (126)
S1909

>  <Synonyms> (126)
Vastin

>  <Target> (126)
HMG-CoA Reductase

>  <Form> (126)
Sodium

>  <URL> (126)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

>  <CAS Number> (126)
93957-55-2

>  <ALogP> (126)
2.77

>  <HBA_Count> (126)
0

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2

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8

>  <Name> (126)
FLUVASTATIN SODIUM.cdx

$$$$
GANTANOL (sulfamethoxazole).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (127)
127

>  <Formula> (127)
C10H11N3O3S

>  <MolWeight> (127)
253.27764

>  <Item Name> (127)
Sulfamethoxazole

>  <Catalog Number> (127)
S1915

>  <Synonyms> (127)
Gantanol

>  <Target> (127)
Antifection

>  <Form> (127)
Free Base

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

>  <CAS Number> (127)
723-46-6

>  <ALogP> (127)
0.709

>  <HBA_Count> (127)
4

>  <HBD_Count> (127)
2

>  <Num_RotatableBonds> (127)
3

>  <Name> (127)
GANTANOL (sulfamethoxazole).cdx

$$$$
GANTRISIN (sulfisoxazole).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (128)
128

>  <Formula> (128)
C11H13N3O3S

>  <MolWeight> (128)
267.30422

>  <Item Name> (128)
Sulfisoxazole

>  <Catalog Number> (128)
S1916

>  <Synonyms> (128)
Sulfafurazole, Gantrisin Pediatric

>  <Target> (128)
Antifection

>  <Form> (128)
Free Base

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

>  <CAS Number> (128)
127-69-5

>  <ALogP> (128)
0.918

>  <HBA_Count> (128)
4

>  <HBD_Count> (128)
2

>  <Num_RotatableBonds> (128)
3

>  <Name> (128)
GANTRISIN (sulfisoxazole).cdx

$$$$

csChFnd80/08041714322D

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>  <Mol_ID> (129)
129

>  <Formula> (129)
C25H30ClN3

>  <MolWeight> (129)
407.9788

>  <Item Name> (129)
Crystal violet

>  <Catalog Number> (129)
S1917

>  <Synonyms> (129)
Gentian violet, Hexamethyl pararosaniline chloride

>  <Target> (129)
Others

>  <Form> (129)
quaternary-N chloride salt

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

>  <CAS Number> (129)
548-62-9

>  <ALogP> (129)
2.25

>  <HBA_Count> (129)
0

>  <HBD_Count> (129)
0

>  <Num_RotatableBonds> (129)
4

$$$$
HALDOL (haloperidol).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (130)
130

>  <Formula> (130)
C21H23ClFNO2

>  <MolWeight> (130)
375.8642232

>  <Item Name> (130)
Haloperidol (Haldol)

>  <Catalog Number> (130)
S1920

>  <Synonyms> (130)
Aloperidin, Bioperidolo, Brotopon, Dozic, Duraperidol, Einalon S

>  <Target> (130)
Dopamine Receptor

>  <Form> (130)
Free Base

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

>  <CAS Number> (130)
52-86-8

>  <ALogP> (130)
3.887

>  <HBA_Count> (130)
1

>  <HBD_Count> (130)
0

>  <Num_RotatableBonds> (130)
6

>  <Name> (130)
HALDOL (haloperidol).cdx

$$$$
HEDULIN (phenindione).cdx
csChFnd80/08041714322D

 17 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (131)
131

>  <Formula> (131)
C15H10O2

>  <MolWeight> (131)
222.2387

>  <Item Name> (131)
Phenindione (Rectadione)

>  <Catalog Number> (131)
S1921

>  <Synonyms> (131)
Dindevan, Rectadione

>  <Target> (131)
Vitamin

>  <Form> (131)
Free Base

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

>  <CAS Number> (131)
83-12-5

>  <ALogP> (131)
2.819

>  <HBA_Count> (131)
2

>  <HBD_Count> (131)
0

>  <Num_RotatableBonds> (131)
1

>  <Name> (131)
HEDULIN (phenindione).cdx

$$$$
Irsogladine.cdx
csChFnd80/08041714322D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (132)
132

>  <Formula> (132)
C9H7Cl2N5

>  <MolWeight> (132)
256.09138

>  <Item Name> (132)
Irsogladine

>  <Catalog Number> (132)
S1929

>  <Synonyms> (132)
N/A

>  <Target> (132)
AChR,PDE

>  <Form> (132)
Free Base

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

>  <CAS Number> (132)
57381-26-7

>  <ALogP> (132)
2.443

>  <HBA_Count> (132)
3

>  <HBD_Count> (132)
2

>  <Num_RotatableBonds> (132)
1

>  <Name> (132)
Irsogladine.cdx

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/08041714322D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (133)
133

>  <Formula> (133)
C21H27FO6

>  <MolWeight> (133)
394.4338832

>  <Item Name> (133)
Triamcinolone (Aristocort)

>  <Catalog Number> (133)
S1933

>  <Synonyms> (133)
Kenacort, Tri-Nasal, Triaderm, Azmacort, Trilone, Volon A, Tristoject, Fougera, Tricortone

>  <Target> (133)
Glucocorticoid Receptor

>  <Form> (133)
Free Base

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

>  <CAS Number> (133)
124-94-7

>  <ALogP> (133)
0.422

>  <HBA_Count> (133)
2

>  <HBD_Count> (133)
3

>  <Num_RotatableBonds> (133)
2

>  <Name> (133)
KENACORT (triamcinolone).cdx

$$$$
Azilsartan MedoxoMil.cdx
csChFnd80/08041714322D

 42 47  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (134)
134

>  <Formula> (134)
C30H24N4O8

>  <MolWeight> (134)
568.53356

>  <Item Name> (134)
Azilsartan Medoxomil (TAK-491)

>  <Catalog Number> (134)
S3057

>  <Synonyms> (134)
N/A

>  <Target> (134)
RAAS

>  <Form> (134)
Free Base

>  <URL> (134)
http://www.selleckchem.com/products/azilsartan-medoxomil-tak-491.html

>  <CAS Number> (134)
863031-21-4

>  <ALogP> (134)
5.27

>  <HBA_Count> (134)
10

>  <HBD_Count> (134)
1

>  <Num_RotatableBonds> (134)
10

>  <Name> (134)
Azilsartan MedoxoMil.cdx

$$$$
Medetomidine hcl.cdx
csChFnd80/08041714322D

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 10  1  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
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 15  9  1  0  0  0  0
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 13 10  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
>  <Mol_ID> (135)
135

>  <Formula> (135)
C13H17ClN2

>  <MolWeight> (135)
236.74048

>  <Item Name> (135)
Medetomidine HCl

>  <Catalog Number> (135)
S3060

>  <Synonyms> (135)
N/A

>  <Target> (135)
Adrenergic Receptor

>  <Form> (135)
HCl

>  <URL> (135)
http://www.selleckchem.com/products/medetomidine-hcl.html

>  <CAS Number> (135)
86347-15-1

>  <ALogP> (135)
3.515

>  <HBA_Count> (135)
1

>  <HBD_Count> (135)
1

>  <Num_RotatableBonds> (135)
2

>  <Name> (135)
Medetomidine hcl.cdx

$$$$
Prucalopride.cdx
csChFnd80/08041714322D

 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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 13  6  1  0  0  0  0
 18  7  1  0  0  0  0
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 22 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (136)
136

>  <Formula> (136)
C18H26ClN3O3

>  <MolWeight> (136)
367.87034

>  <Item Name> (136)
Prucalopride

>  <Catalog Number> (136)
S2875

>  <Synonyms> (136)
N/A

>  <Target> (136)
5-HT Receptor

>  <Form> (136)
Free Base

>  <URL> (136)
http://www.selleckchem.com/products/prucalopride.html

>  <CAS Number> (136)
179474-81-8

>  <ALogP> (136)
1.056

>  <HBA_Count> (136)
3

>  <HBD_Count> (136)
2

>  <Num_RotatableBonds> (136)
6

>  <Name> (136)
Prucalopride.cdx

$$$$
Cilostazol.cdx
csChFnd80/08041714322D

 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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  6  1  1  0  0  0  0
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 10  5  1  0  0  0  0
  2 11  2  0  0  0  0
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 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (137)
137

>  <Formula> (137)
C20H27N5O2

>  <MolWeight> (137)
369.46068

>  <Item Name> (137)
Cilostazol

>  <Catalog Number> (137)
S1294

>  <Synonyms> (137)
Pletal

>  <Target> (137)
PDE

>  <Form> (137)
Free Base

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

>  <CAS Number> (137)
73963-72-1

>  <ALogP> (137)
3.23

>  <HBA_Count> (137)
5

>  <HBD_Count> (137)
1

>  <Num_RotatableBonds> (137)
7

>  <Name> (137)
Cilostazol.cdx

$$$$
Floxuridine.cdx
csChFnd80/08041714322D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (138)
138

>  <Formula> (138)
C9H11FN2O5

>  <MolWeight> (138)
246.1924432

>  <Item Name> (138)
Floxuridine

>  <Catalog Number> (138)
S1299

>  <Synonyms> (138)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP

>  <Target> (138)
DNA/RNA Synthesis

>  <Form> (138)
Free Base

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

>  <CAS Number> (138)
50-91-9

>  <ALogP> (138)
-1.775

>  <HBA_Count> (138)
3

>  <HBD_Count> (138)
3

>  <Num_RotatableBonds> (138)
2

>  <Name> (138)
Floxuridine.cdx

$$$$
Ftorafur.cdx
csChFnd80/08041714322D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (139)
139

>  <Formula> (139)
C8H9FN2O3

>  <MolWeight> (139)
200.1670632

>  <Item Name> (139)
Tegafur (FT-207, NSC 148958)

>  <Catalog Number> (139)
S1300

>  <Synonyms> (139)
N/A

>  <Target> (139)
DNA/RNA Synthesis

>  <Form> (139)
Free Base

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

>  <CAS Number> (139)
17902-23-7

>  <ALogP> (139)
-0.625

>  <HBA_Count> (139)
3

>  <HBD_Count> (139)
1

>  <Num_RotatableBonds> (139)
1

>  <Name> (139)
Ftorafur.cdx

$$$$
Ifosfamide.cdx
csChFnd80/08041714322D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (140)
140

>  <Formula> (140)
C7H15Cl2N2O2P

>  <MolWeight> (140)
261.085961

>  <Item Name> (140)
Ifosfamide

>  <Catalog Number> (140)
S1302

>  <Synonyms> (140)
Mitoxana, Ifex

>  <Target> (140)
DNA/RNA Synthesis

>  <Form> (140)
Free Base

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

>  <CAS Number> (140)
3778-73-2

>  <ALogP> (140)
0.144

>  <HBA_Count> (140)
2

>  <HBD_Count> (140)
1

>  <Num_RotatableBonds> (140)
5

>  <Name> (140)
Ifosfamide.cdx

$$$$
Megestrol Acetate.cdx
csChFnd80/08041714322D

 31 34  0  0  0  0  0  0  0  0999 V2000
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Megace, Megace ES

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Androgen Receptor

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Free Base

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595-33-5

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$$$$
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Streptozocin, Zanosar, STZ

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DNA alkylator

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Free Base

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Streptozocin.cdx

$$$$
Dexamethasone.cdx
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Decadron

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IL Receptor

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Free Base

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$$$$
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M  END
>  <Mol_ID> (145)
145

>  <Formula> (145)
C24H29N5O8S

>  <MolWeight> (145)
547.58076

>  <Item Name> (145)
Doxazosin mesylate

>  <Catalog Number> (145)
S1324

>  <Synonyms> (145)
Cardura, Carduran

>  <Target> (145)
Adrenergic Receptor

>  <Form> (145)
Mesylate

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

>  <CAS Number> (145)
77883-43-3

>  <ALogP> (145)
2.071

>  <HBA_Count> (145)
7

>  <HBD_Count> (145)
1

>  <Num_RotatableBonds> (145)
4

>  <Name> (145)
Doxazosin mesylate.cdx

$$$$
Etodolac.cdx
csChFnd80/08041714322D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (146)
146

>  <Formula> (146)
C17H21NO3

>  <MolWeight> (146)
287.35354

>  <Item Name> (146)
Etodolac (Lodine)

>  <Catalog Number> (146)
S1328

>  <Synonyms> (146)
Lodine, Lodine XL

>  <Target> (146)
COX
COX

>  <Form> (146)
Free Base

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

>  <CAS Number> (146)
41340-25-4

>  <ALogP> (146)
3.723

>  <HBA_Count> (146)
2

>  <HBD_Count> (146)
1

>  <Num_RotatableBonds> (146)
4

>  <Name> (146)
Etodolac.cdx

$$$$
Etomidate.cdx
csChFnd80/08041714322D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0189    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (147)
147

>  <Formula> (147)
C14H16N2O2

>  <MolWeight> (147)
244.28904

>  <Item Name> (147)
Etomidate

>  <Catalog Number> (147)
S1329

>  <Synonyms> (147)
Amidate

>  <Target> (147)
GABA Receptor

>  <Form> (147)
Free Base

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

>  <CAS Number> (147)
33125-97-2

>  <ALogP> (147)
2.379

>  <HBA_Count> (147)
3

>  <HBD_Count> (147)
0

>  <Num_RotatableBonds> (147)
5

>  <Name> (147)
Etomidate.cdx

$$$$
Fluconazole.cdx
csChFnd80/08041714322D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (148)
148

>  <Formula> (148)
C13H12F2N6O

>  <MolWeight> (148)
306.2707864

>  <Item Name> (148)
Fluconazole

>  <Catalog Number> (148)
S1331

>  <Synonyms> (148)
Diflucan, Trican, Alfumet

>  <Target> (148)
P450 (e.g. CYP17)

>  <Form> (148)
Free Base

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

>  <CAS Number> (148)
86386-73-4

>  <ALogP> (148)
0.75

>  <HBA_Count> (148)
4

>  <HBD_Count> (148)
0

>  <Num_RotatableBonds> (148)
5

>  <Name> (148)
Fluconazole.cdx

$$$$
Flumazenil.cdx
csChFnd80/08041714322D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (149)
149

>  <Formula> (149)
C15H14FN3O3

>  <MolWeight> (149)
303.2883632

>  <Item Name> (149)
Flumazenil

>  <Catalog Number> (149)
S1332

>  <Synonyms> (149)
Flumazepil, Ro 15-1788, Anexate, Lanexat, Mazicon, Roma

>  <Target> (149)
GABA Receptor

>  <Form> (149)
Free Base

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

>  <CAS Number> (149)
78755-81-4

>  <ALogP> (149)
1.583

>  <HBA_Count> (149)
4

>  <HBD_Count> (149)
0

>  <Num_RotatableBonds> (149)
3

>  <Name> (149)
Flumazenil.cdx

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/08041714322D

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

>  <Formula> (150)
C17H19ClF3NO

>  <MolWeight> (150)
345.7870696

>  <Item Name> (150)
Fluoxetine  HCl

>  <Catalog Number> (150)
S1333

>  <Synonyms> (150)
Prozac, Sarafem

>  <Target> (150)
5-HT Receptor

>  <Form> (150)
Hydrochloride

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

>  <CAS Number> (150)
56296-78-7

>  <ALogP> (150)
4.415

>  <HBA_Count> (150)
1

>  <HBD_Count> (150)
1

>  <Num_RotatableBonds> (150)
7

>  <Name> (150)
Fluoxetine hydrochloride.cdx

$$$$
Gatifloxacin.cdx
csChFnd80/08041714322D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 12  2  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (151)
151

>  <Formula> (151)
C19H22FN3O4

>  <MolWeight> (151)
375.3940832

>  <Item Name> (151)
Gatifloxacin

>  <Catalog Number> (151)
S1340

>  <Synonyms> (151)
Gatiflo,Tequin and Zymar

>  <Target> (151)
Topoisomerase

>  <Form> (151)
Free Base

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

>  <CAS Number> (151)
112811-59-3

>  <ALogP> (151)
-0.909

>  <HBA_Count> (151)
3

>  <HBD_Count> (151)
1

>  <Num_RotatableBonds> (151)
4

>  <Name> (151)
Gatifloxacin.cdx

$$$$
Genistein.cdx
csChFnd80/08041714322D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    4.8951    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <Mol_ID> (152)
152

>  <Formula> (152)
C15H10O5

>  <MolWeight> (152)
270.2369

>  <Item Name> (152)
Genistein

>  <Catalog Number> (152)
S1342

>  <Synonyms> (152)
N/A

>  <Target> (152)
Topoisomerase
EGFR

>  <Form> (152)
Free Base

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

>  <CAS Number> (152)
446-72-0

>  <ALogP> (152)
2.14

>  <HBA_Count> (152)
2

>  <HBD_Count> (152)
3

>  <Num_RotatableBonds> (152)
1

>  <Name> (152)
Genistein.cdx

$$$$
Glimepiride.cdx
csChFnd80/08041714322D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.5406    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3820    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7984    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0066    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 12 10  1  1  0  0  0
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 17 12  1  0  0  0  0
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 22 23  1  0  0  0  0
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 29 22  1  0  0  0  0
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 29 33  2  0  0  0  0
 23 34  2  0  0  0  0
M  END
>  <Mol_ID> (153)
153

>  <Formula> (153)
C24H34N4O5S

>  <MolWeight> (153)
490.61556

>  <Item Name> (153)
Glimepiride

>  <Catalog Number> (153)
S1344

>  <Synonyms> (153)
Amaryl, Glista OD

>  <Target> (153)
DPP-4

>  <Form> (153)
Free Base

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

>  <CAS Number> (153)
93479-97-1

>  <ALogP> (153)
3.781

>  <HBA_Count> (153)
5

>  <HBD_Count> (153)
3

>  <Num_RotatableBonds> (153)
7

>  <Name> (153)
Glimepiride.cdx

$$$$
Ketoconazole.cdx
csChFnd80/08041714322D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6764   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3341   13.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (154)
154

>  <Formula> (154)
C26H28Cl2N4O4

>  <MolWeight> (154)
531.43092

>  <Item Name> (154)
Ketoconazole

>  <Catalog Number> (154)
S1353

>  <Synonyms> (154)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (154)
P450

>  <Form> (154)
Free Base

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

>  <CAS Number> (154)
65277-42-1

>  <ALogP> (154)
3.61

>  <HBA_Count> (154)
5

>  <HBD_Count> (154)
0

>  <Num_RotatableBonds> (154)
7

>  <Name> (154)
Ketoconazole.cdx

$$$$
Lansoprazole.cdx
csChFnd80/08041714322D

 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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>  <Mol_ID> (155)
155

>  <Formula> (155)
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Lansoprazole

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S1354

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Prevacid, Prevacid NapraPAC, Prevacid SoluTab

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Proton Pump

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Free Base

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

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103577-45-3

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Lansoprazole.cdx

$$$$
Levetiracetam.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (156)
156

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C8H14N2O2

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Levetiracetam

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S1356

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Keppra, Keppra XR

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Calcium Channel

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Free Base

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

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102767-28-2

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-0.304

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Levetiracetam.cdx

$$$$
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csChFnd80/08041714322D

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>  <Mol_ID> (157)
157

>  <Formula> (157)
C22H23ClN2O2

>  <MolWeight> (157)
382.88322

>  <Item Name> (157)
Loratadine

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S1358

>  <Synonyms> (157)
Alavert, Claritin

>  <Target> (157)
Histamine Receptor

>  <Form> (157)
Free Base

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

>  <CAS Number> (157)
79794-75-5

>  <ALogP> (157)
5

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3

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0

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Loratadine(Alavert, Claritin).cdx

$$$$
ON-01910.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (158)
158

>  <Formula> (158)
C21H24NNaO8S

>  <MolWeight> (158)
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>  <Item Name> (158)
Rigosertib (ON-01910)

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S1362

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ON-01910

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PLK

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Sodium Salt

>  <URL> (158)
http://www.selleckchem.com/products/ON-01910.html

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1225497-78-8

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ON-01910.cdx

$$$$
EpothiloneB.cdx
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csChFnd80/08041714322D

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S1367

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AS1413, Xanafide, Quinamed

>  <Target> (160)
Topoisomerase

>  <Form> (160)
Free Base

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>  <CAS Number> (160)
69408-81-7

>  <ALogP> (160)
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Amonafide.cdx

$$$$
Acitretin.cdx
csChFnd80/08041714322D

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161

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Soriatane

>  <Target> (161)
Retinoid Receptor

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Free Base

>  <URL> (161)
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>  <CAS Number> (161)
55079-83-9

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Acitretin.cdx

$$$$
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Abl,Lyn

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M  END
>  <Mol_ID> (163)
163

>  <Formula> (163)
C21H26O2

>  <MolWeight> (163)
310.42994

>  <Item Name> (163)
Gestodene

>  <Catalog Number> (163)
S1376

>  <Synonyms> (163)
N/A

>  <Target> (163)
Estrogen/progestogen Receptor

>  <Form> (163)
Free Base

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

>  <CAS Number> (163)
60282-87-3

>  <ALogP> (163)
4.462

>  <HBA_Count> (163)
1

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0

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1

>  <Name> (163)
Gestodene.cdx

$$$$
Drospirenone.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (164)
164

>  <Formula> (164)
C24H30O3

>  <MolWeight> (164)
366.4932

>  <Item Name> (164)
Drospirenone

>  <Catalog Number> (164)
S1377

>  <Synonyms> (164)
Angeliq

>  <Target> (164)
Estrogen/progestogen Receptor

>  <Form> (164)
Free Base

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

>  <CAS Number> (164)
67392-87-4

>  <ALogP> (164)
3.383

>  <HBA_Count> (164)
3

>  <HBD_Count> (164)
0

>  <Num_RotatableBonds> (164)
0

>  <Name> (164)
Drospirenone.cdx

$$$$
Isotretinoin.cdx
csChFnd80/08041714322D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (165)
165

>  <Formula> (165)
C20H28O2

>  <MolWeight> (165)
300.43512

>  <Item Name> (165)
Isotretinoin

>  <Catalog Number> (165)
S1379

>  <Synonyms> (165)
Accutane, Amnesteem, Claravis, Sotret

>  <Target> (165)
Hydroxylase

>  <Form> (165)
Free Base

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

>  <CAS Number> (165)
4759-48-2

>  <ALogP> (165)
5.551

>  <HBA_Count> (165)
1

>  <HBD_Count> (165)
0

>  <Num_RotatableBonds> (165)
5

>  <Name> (165)
Isotretinoin.cdx

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (166)
166

>  <Formula> (166)
C37H48N4O5

>  <MolWeight> (166)
628.80082

>  <Item Name> (166)
Lopinavir (ABT-378)

>  <Catalog Number> (166)
S1380

>  <Synonyms> (166)
ABT-378

>  <Target> (166)
HIV Protease

>  <Form> (166)
Free Base

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

>  <CAS Number> (166)
192725-17-0

>  <ALogP> (166)
4.926

>  <HBA_Count> (166)
4

>  <HBD_Count> (166)
4

>  <Num_RotatableBonds> (166)
15

>  <Name> (166)
LOPINAVIR (lopinavir).cdx

$$$$
Meropenem.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (167)
167

>  <Formula> (167)
C17H25N3O5S

>  <MolWeight> (167)
383.4625

>  <Item Name> (167)
Meropenem

>  <Catalog Number> (167)
S1381

>  <Synonyms> (167)
Merrem, Meronem

>  <Target> (167)
Antifection

>  <Form> (167)
Free Base

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

>  <CAS Number> (167)
96036-03-2

>  <ALogP> (167)
-4.129

>  <HBA_Count> (167)
3

>  <HBD_Count> (167)
2

>  <Num_RotatableBonds> (167)
5

>  <Name> (167)
Meropenem.cdx

$$$$
Mianserin hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (168)
168

>  <Formula> (168)
C18H21ClN2

>  <MolWeight> (168)
300.82574

>  <Item Name> (168)
Mianserin hydrochloride

>  <Catalog Number> (168)
S1382

>  <Synonyms> (168)
Bolvidon, Norval, Tolvon

>  <Target> (168)
Histamine Receptor(HT receptor)

>  <Form> (168)
Hydrochloride

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

>  <CAS Number> (168)
21535-47-7

>  <ALogP> (168)
4.088

>  <HBA_Count> (168)
0

>  <HBD_Count> (168)
0

>  <Num_RotatableBonds> (168)
0

>  <Name> (168)
Mianserin hydrochloride.cdx

$$$$
Mosapride citrate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (169)
169

>  <Formula> (169)
C27H33ClFN3O10

>  <MolWeight> (169)
614.0164232

>  <Item Name> (169)
Mosapride citrate

>  <Catalog Number> (169)
S1385

>  <Synonyms> (169)
TAK-370, AS-4370, Gasmot

>  <Target> (169)
5-HT Receptor

>  <Form> (169)
Citrate

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

>  <CAS Number> (169)
112885-42-4

>  <ALogP> (169)
-1.422

>  <HBA_Count> (169)
6

>  <HBD_Count> (169)
2

>  <Num_RotatableBonds> (169)
12

>  <Name> (169)
Mosapride citrate.cdx

$$$$
Nafamostat mesylate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (170)
170

>  <Formula> (170)
C21H25N5O8S2

>  <MolWeight> (170)
539.5819

>  <Item Name> (170)
Nafamostat mesylate

>  <Catalog Number> (170)
S1386

>  <Synonyms> (170)
Futhan, FUT-175

>  <Target> (170)
Proteasome

>  <Form> (170)
Dimesylate

>  <URL> (170)
http://www.selleckchem.com/products/Nafamostat-mesylate.html

>  <CAS Number> (170)
82956-11-4

>  <ALogP> (170)
1.364

>  <HBA_Count> (170)
2

>  <HBD_Count> (170)
3

>  <Num_RotatableBonds> (170)
6

>  <Name> (170)
Nafamostat mesylate.cdx

$$$$
Omeprazole.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (171)
171

>  <Formula> (171)
C17H19N3O3S

>  <MolWeight> (171)
345.41606

>  <Item Name> (171)
Omeprazole (Prilosec)

>  <Catalog Number> (171)
S1389

>  <Synonyms> (171)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (171)
Proton Pump, ATPase

>  <Form> (171)
Free Base

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

>  <CAS Number> (171)
73590-58-6

>  <ALogP> (171)
2.904

>  <HBA_Count> (171)
5

>  <HBD_Count> (171)
1

>  <Num_RotatableBonds> (171)
5

>  <Name> (171)
Omeprazole.cdx

$$$$
Ondansetron hydrochloride.cdx
csChFnd80/08041714322D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (172)
172

>  <Formula> (172)
C18H20ClN3O

>  <MolWeight> (172)
329.8239

>  <Item Name> (172)
Ondansetron hydrochloride (Zofran)

>  <Catalog Number> (172)
S1390

>  <Synonyms> (172)
Ondemet, Emeset, Emetron

>  <Target> (172)
5-HT Receptor

>  <Form> (172)
Hydrochloride

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

>  <CAS Number> (172)
99614-01-4

>  <ALogP> (172)
3.016

>  <HBA_Count> (172)
2

>  <HBD_Count> (172)
0

>  <Num_RotatableBonds> (172)
2

>  <Name> (172)
Ondansetron hydrochloride.cdx

$$$$
Pelitinib.cdx
csChFnd80/08041714322D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (173)
173

>  <Formula> (173)
C24H23ClFN5O2

>  <MolWeight> (173)
467.9231232

>  <Item Name> (173)
Pelitinib (EKB-569)

>  <Catalog Number> (173)
S1392

>  <Synonyms> (173)
WAY-EKB 569

>  <Target> (173)
EGFR

>  <Form> (173)
Free Base

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

>  <CAS Number> (173)
257933-82-7

>  <ALogP> (173)
4.455

>  <HBA_Count> (173)
3

>  <HBD_Count> (173)
2

>  <Num_RotatableBonds> (173)
8

>  <Name> (173)
Pelitinib.cdx

$$$$
Pizotifen malate.cdx
csChFnd80/08041714322D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (174)
174

>  <Formula> (174)
C23H27NO5S

>  <MolWeight> (174)
429.52918

>  <Item Name> (174)
Pizotifen malate

>  <Catalog Number> (174)
S1394

>  <Synonyms> (174)
Sandomigran, pizotyline

>  <Target> (174)
5-HT Receptor

>  <Form> (174)
Malate

>  <URL> (174)
http://www.selleckchem.com/products/Pizotifen-malate.html

>  <CAS Number> (174)
5189-11-7

>  <ALogP> (174)
0.292

>  <HBA_Count> (174)
2

>  <HBD_Count> (174)
1

>  <Num_RotatableBonds> (174)
3

>  <Name> (174)
Pizotifen malate.cdx

$$$$
resveratrol.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (175)
175

>  <Formula> (175)
C14H12O3

>  <MolWeight> (175)
228.24328

>  <Item Name> (175)
Resveratrol

>  <Catalog Number> (175)
S1396

>  <Synonyms> (175)
N/A

>  <Target> (175)
Sirtuin

>  <Form> (175)
Free Base

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

>  <CAS Number> (175)
501-36-0

>  <ALogP> (175)
3.09

>  <HBA_Count> (175)
0

>  <HBD_Count> (175)
3

>  <Num_RotatableBonds> (175)
2

>  <Name> (175)
resveratrol.cdx

$$$$
Rocuronium bromide.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (176)
176

>  <Formula> (176)
C32H53BrN2O4

>  <MolWeight> (176)
609.67822

>  <Item Name> (176)
Rocuronium bromide

>  <Catalog Number> (176)
S1397

>  <Synonyms> (176)
Zemuron, Esmeron

>  <Target> (176)
AChR

>  <Form> (176)
Bromide

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

>  <CAS Number> (176)
119302-91-9

>  <ALogP> (176)
0.282

>  <HBA_Count> (176)
3

>  <HBD_Count> (176)
1

>  <Num_RotatableBonds> (176)
6

>  <Name> (176)
Rocuronium bromide.cdx

$$$$
Stavudine.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (177)
177

>  <Formula> (177)
C10H12N2O4

>  <MolWeight> (177)
224.21328

>  <Item Name> (177)
Stavudine (d4T)

>  <Catalog Number> (177)
S1398

>  <Synonyms> (177)
Zerit

>  <Target> (177)
Reverse Transcriptase

>  <Form> (177)
Free Base

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

>  <CAS Number> (177)
3056-17-5

>  <ALogP> (177)
-0.515

>  <HBA_Count> (177)
3

>  <HBD_Count> (177)
2

>  <Num_RotatableBonds> (177)
2

>  <Name> (177)
Stavudine.cdx

$$$$

csChFnd80/08041714322D

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>  <Mol_ID> (178)
178

>  <Formula> (178)
C23H34N5O14P

>  <MolWeight> (178)
635.514921

>  <Item Name> (178)
Tenofovir Disoproxil Fumarate

>  <Catalog Number> (178)
S1400

>  <Synonyms> (178)
Viread

>  <Target> (178)
Reverse Transcriptase

>  <Form> (178)
Fumarate

>  <URL> (178)
http://www.selleckchem.com/products/Tenofovir-Disoproxil-Fumarate.html

>  <CAS Number> (178)
202138-50-9

>  <ALogP> (178)
1.729

>  <HBA_Count> (178)
14

>  <HBD_Count> (178)
1

>  <Num_RotatableBonds> (178)
19

$$$$
Tenofovir(PMPA).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (179)
179

>  <Formula> (179)
C9H14N5O4P

>  <MolWeight> (179)
287.212321

>  <Item Name> (179)
Tenofovir (Viread)

>  <Catalog Number> (179)
S1401

>  <Synonyms> (179)
Viread

>  <Target> (179)
Reverse Transcriptase

>  <Form> (179)
Free Base

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

>  <CAS Number> (179)
147127-20-6

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Tenofovir(PMPA).cdx

$$$$
S1130.cdx
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>  <Mol_ID> (180)
180

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C20H19BrN4O3

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443.29386

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YM155 (Sepantronium Bromide)

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S1130

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N/A

>  <Target> (180)
Survivin

>  <Form> (180)
Bromide

>  <URL> (180)
http://www.selleckchem.com/products/YM155.html

>  <CAS Number> (180)
781661-94-7

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-0.733

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0

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5

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S1130.cdx

$$$$
Tigecycline.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (181)
181

>  <Formula> (181)
C29H39N5O8

>  <MolWeight> (181)
585.64866

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Tigecycline

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>  <Synonyms> (181)
Tygacil, GAR-936, WAY-GAR-936, TBG-MINO

>  <Target> (181)
Antifection

>  <Form> (181)
Free Base

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

>  <CAS Number> (181)
220620-09-7

>  <ALogP> (181)
-0.381

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4

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6

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Tigecycline.cdx

$$$$
Trilostane.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (182)
182

>  <Formula> (182)
C20H27NO3

>  <MolWeight> (182)
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S1404

>  <Synonyms> (182)
Vetoryl

>  <Target> (182)
Dehydrogenase

>  <Form> (182)
Free Base

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

>  <CAS Number> (182)
13647-35-3

>  <ALogP> (182)
2.434

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1

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2

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Trilostane.cdx

$$$$
Vecuronium Bromide.cdx
csChFnd80/08041714322D

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    9.6953    3.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3891    8.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4026    9.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7637   10.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0550    8.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    5.5903    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.9448    4.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    4.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0448    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8825    4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8755    2.2942    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 12  7  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
  8 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 11 28  1  1  0  0  0
 10 29  1  6  0  0  0
 16 30  1  6  0  0  0
 15 31  1  1  0  0  0
 18 32  1  1  0  0  0
 17 33  1  6  0  0  0
 23 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 22 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 38  1  0  0  0  0
 38 44  1  0  0  0  0
M  END
>  <Mol_ID> (183)
183

>  <Formula> (183)
C34H57BrN2O4

>  <MolWeight> (183)
637.73138

>  <Item Name> (183)
Vecuronium Bromide

>  <Catalog Number> (183)
S1405

>  <Synonyms> (183)
Norcuron, Org NC 45

>  <Target> (183)
AChR

>  <Form> (183)
Bromide

>  <URL> (183)
http://www.selleckchem.com/products/Vecuronium-Bromide.html#

>  <CAS Number> (183)
50700-72-6

>  <ALogP> (183)
1.73

>  <HBA_Count> (183)
4

>  <HBD_Count> (183)
0

>  <Num_RotatableBonds> (183)
6

>  <Name> (183)
Vecuronium Bromide.cdx

$$$$
Linezolid.cdx
csChFnd80/08041714322D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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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    6.3757    7.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8819    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5795    6.5743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9747    6.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6722    7.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6722    5.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
  7 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18  7  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (184)
184

>  <Formula> (184)
C16H20FN3O4

>  <MolWeight> (184)
337.3461032

>  <Item Name> (184)
Linezolid (Zyvox)

>  <Catalog Number> (184)
S1408

>  <Synonyms> (184)
Zyvoxid, Zyvoxam

>  <Target> (184)
Antifection

>  <Form> (184)
Free Base

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

>  <CAS Number> (184)
165800-03-3

>  <ALogP> (184)
0.894

>  <HBA_Count> (184)
4

>  <HBD_Count> (184)
1

>  <Num_RotatableBonds> (184)
4

>  <Name> (184)
Linezolid.cdx

$$$$
Alfuzosin HCl.cdx
csChFnd80/08041714322D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4207    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0042    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    3.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.2545    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4786    1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0903    1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4884    1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9901    3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9021    4.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
>  <Mol_ID> (185)
185

>  <Formula> (185)
C19H28ClN5O4

>  <MolWeight> (185)
425.90972

>  <Item Name> (185)
Alfuzosin hydrochloride (Uroxatral)

>  <Catalog Number> (185)
S1409

>  <Synonyms> (185)
Uroxatral

>  <Target> (185)
Adrenergic Receptor

>  <Form> (185)
Hydrochloride

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

>  <CAS Number> (185)
81403-68-1

>  <ALogP> (185)
1.8

>  <HBA_Count> (185)
6

>  <HBD_Count> (185)
2

>  <Num_RotatableBonds> (185)
8

>  <Name> (185)
Alfuzosin HCl.cdx

$$$$
Clopidogrel bisulfate.cdx
csChFnd80/08041714322D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  7 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (186)
186

>  <Formula> (186)
C16H18ClNO6S2

>  <MolWeight> (186)
419.90022

>  <Item Name> (186)
Clopidogrel (Plavix)

>  <Catalog Number> (186)
S1415

>  <Synonyms> (186)
Iscover

>  <Target> (186)
P2 Receptor

>  <Form> (186)
Sulfate

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

>  <CAS Number> (186)
120202-66-6

>  <ALogP> (186)
3.128

>  <HBA_Count> (186)
2

>  <HBD_Count> (186)
0

>  <Num_RotatableBonds> (186)
4

>  <Name> (186)
Clopidogrel bisulfate.cdx

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/08041714322D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9360    1.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (187)
187

>  <Formula> (187)
C5H10ClNO3

>  <MolWeight> (187)
167.5908

>  <Item Name> (187)
5-Aminolevulinic acid hydrochloride

>  <Catalog Number> (187)
S2553

>  <Synonyms> (187)
Levulan, ALA

>  <Target> (187)
Others

>  <Form> (187)
Hydrochloride

>  <URL> (187)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

>  <CAS Number> (187)
5451-09-2

>  <ALogP> (187)
-3.318

>  <HBA_Count> (187)
2

>  <HBD_Count> (187)
1

>  <Num_RotatableBonds> (187)
4

>  <Name> (187)
5-Aminolevulinic acid hydrochloride.cdx

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/08041714322D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (188)
188

>  <Formula> (188)
C24H35Cl2N3O4

>  <MolWeight> (188)
500.4584

>  <Item Name> (188)
Ranolazine dihydrochloride

>  <Catalog Number> (188)
S1425

>  <Synonyms> (188)
RS 43285-193, RS-43285, Ranexa, renolazine

>  <Target> (188)
Calcium Channel

>  <Form> (188)
Dihydrochloride

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

>  <CAS Number> (188)
95635-56-6

>  <ALogP> (188)
3.755

>  <HBA_Count> (188)
3

>  <HBD_Count> (188)
2

>  <Num_RotatableBonds> (188)
9

>  <Name> (188)
Ranolazine dihydrochloride.cdx

$$$$
Repaglinide.cdx
csChFnd80/08041714322D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (189)
189

>  <Formula> (189)
C27H36N2O4

>  <MolWeight> (189)
452.58574

>  <Item Name> (189)
Repaglinide

>  <Catalog Number> (189)
S1426

>  <Synonyms> (189)
Prandin, GlucoNorm, NovoNorm

>  <Target> (189)
Potassium Channel

>  <Form> (189)
Free Base

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

>  <CAS Number> (189)
135062-02-1

>  <ALogP> (189)
5.307

>  <HBA_Count> (189)
3

>  <HBD_Count> (189)
1

>  <Num_RotatableBonds> (189)
10

>  <Name> (189)
Repaglinide.cdx

$$$$
Rolipram.cdx
csChFnd80/08041714322D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (190)
190

>  <Formula> (190)
C16H21NO3

>  <MolWeight> (190)
275.34284

>  <Item Name> (190)
Rolipram

>  <Catalog Number> (190)
S1430

>  <Synonyms> (190)
N/A

>  <Target> (190)
PDE

>  <Form> (190)
Free Base

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

>  <CAS Number> (190)
61413-54-5

>  <ALogP> (190)
2.349

>  <HBA_Count> (190)
3

>  <HBD_Count> (190)
1

>  <Num_RotatableBonds> (190)
4

>  <Name> (190)
Rolipram.cdx

$$$$
Sildenafil citrate.cdx
csChFnd80/08041714322D

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 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
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 35 46  2  0  0  0  0
M  END
>  <Mol_ID> (191)
191

>  <Formula> (191)
C28H38N6O11S

>  <MolWeight> (191)
666.69992

>  <Item Name> (191)
Sildenafil citrate

>  <Catalog Number> (191)
S1431

>  <Synonyms> (191)
Viagra, Revatio

>  <Target> (191)
PDE

>  <Form> (191)
Citrate

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

>  <CAS Number> (191)
171599-83-0

>  <ALogP> (191)
-2.107

>  <HBA_Count> (191)
9

>  <HBD_Count> (191)
1

>  <Num_RotatableBonds> (191)
12

>  <Name> (191)
Sildenafil citrate.cdx

$$$$

csChFnd80/08041714322D

 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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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 18  2  0  0  0  0
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 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
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 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> (192)
192

>  <Formula> (192)
C18H27N3O6S

>  <MolWeight> (192)
413.48848

>  <Item Name> (192)
Sumatriptan succinate

>  <Catalog Number> (192)
S1432

>  <Synonyms> (192)
Imigran, mitrex, Imitrex, Suminat, Sumitrex

>  <Target> (192)
5-HT Receptor

>  <Form> (192)
Succinate

>  <URL> (192)
http://www.selleckchem.com/products/Sumatriptan-succinate.html

>  <CAS Number> (192)
103628-48-4

>  <ALogP> (192)
-1.958

>  <HBA_Count> (192)
4

>  <HBD_Count> (192)
2

>  <Num_RotatableBonds> (192)
9

$$$$
Tianeptine sodium salt.cdx
csChFnd80/08041714322D

 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
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   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
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    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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    2.3605    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    2.3091    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8964    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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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
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  2  0  0  0  0
  7 12  1  0  0  0  0
  6 13  2  0  0  0  0
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  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  2  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  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> (193)
193

>  <Formula> (193)
C21H24ClN2NaO4S

>  <MolWeight> (193)
458.93403

>  <Item Name> (193)
Tianeptine sodium

>  <Catalog Number> (193)
S1436

>  <Synonyms> (193)
Stablon, Coaxil, Tatinol

>  <Target> (193)
5-HT Receptor

>  <Form> (193)
Sodium Salt

>  <URL> (193)
http://www.selleckchem.com/products/Tianeptine-sodium-salt.html

>  <CAS Number> (193)
30123-17-2

>  <ALogP> (193)
2.453

>  <HBA_Count> (193)
2

>  <HBD_Count> (193)
1

>  <Num_RotatableBonds> (193)
8

>  <Name> (193)
Tianeptine sodium salt.cdx

$$$$
Topiramate.cdx
csChFnd80/08041714322D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7240    3.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4240    1.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    1.8233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5240    3.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    4.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (194)
194

>  <Formula> (194)
C12H21NO8S

>  <MolWeight> (194)
339.36204

>  <Item Name> (194)
Topiramate

>  <Catalog Number> (194)
S1438

>  <Synonyms> (194)
Topamax

>  <Target> (194)
Carbonic Anhydrase

>  <Form> (194)
Free Base

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

>  <CAS Number> (194)
97240-79-4

>  <ALogP> (194)
-1.932

>  <HBA_Count> (194)
6

>  <HBD_Count> (194)
1

>  <Num_RotatableBonds> (194)
3

>  <Name> (194)
Topiramate.cdx

$$$$
Tranilast.cdx
csChFnd80/08041714322D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073    6.0706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    7.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1073    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2146    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2122    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (195)
195

>  <Formula> (195)
C18H17NO5

>  <MolWeight> (195)
327.33128

>  <Item Name> (195)
Tranilast (SB 252218)

>  <Catalog Number> (195)
S1439

>  <Synonyms> (195)
Rizaben, MK 341, Tranpro

>  <Target> (195)
Immunology & Inflammation related

>  <Form> (195)
Free Base

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

>  <CAS Number> (195)
53902-12-8
53902-12-8

>  <ALogP> (195)
2.679

>  <HBA_Count> (195)
4

>  <HBD_Count> (195)
1

>  <Num_RotatableBonds> (195)
6

>  <Name> (195)
Tranilast.cdx

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/08041714322D

 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
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (196)
196

>  <Formula> (196)
C17H28ClNO2

>  <MolWeight> (196)
313.86272

>  <Item Name> (196)
Venlafaxine HCl

>  <Catalog Number> (196)
S1441

>  <Synonyms> (196)
Effexor, Efexor

>  <Target> (196)
5-HT Receptor

>  <Form> (196)
Hydrochloride

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

>  <CAS Number> (196)
99300-78-4

>  <ALogP> (196)
3.404

>  <HBA_Count> (196)
1

>  <HBD_Count> (196)
0

>  <Num_RotatableBonds> (196)
5

>  <Name> (196)
Venlafaxine hydrochloride.cdx

$$$$
Voriconazole.cdx
csChFnd80/08041714322D

 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
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M  END
>  <Mol_ID> (197)
197

>  <Formula> (197)
C16H14F3N5O

>  <MolWeight> (197)
349.3104696

>  <Item Name> (197)
Voriconazole

>  <Catalog Number> (197)
S1442

>  <Synonyms> (197)
Vfend

>  <Target> (197)
P450

>  <Form> (197)
Free Base

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

>  <CAS Number> (197)
137234-62-9

>  <ALogP> (197)
2.071

>  <HBA_Count> (197)
4

>  <HBD_Count> (197)
0

>  <Num_RotatableBonds> (197)
5

>  <Name> (197)
Voriconazole.cdx

$$$$
Zileuton.cdx
csChFnd80/08041714322D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (198)
198

>  <Formula> (198)
C11H12N2O2S

>  <MolWeight> (198)
236.29018

>  <Item Name> (198)
Zileuton

>  <Catalog Number> (198)
S1443

>  <Synonyms> (198)
ZYFLO

>  <Target> (198)
Lipoxygenase

>  <Form> (198)
Free Base

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

>  <CAS Number> (198)
111406-87-2

>  <ALogP> (198)
2.184

>  <HBA_Count> (198)
1

>  <HBD_Count> (198)
1

>  <Num_RotatableBonds> (198)
2

>  <Name> (198)
Zileuton.cdx

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/08041714322D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.3575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7575    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6248    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2934    4.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (199)
199

>  <Formula> (199)
C21H22Cl2N4OS

>  <MolWeight> (199)
449.39658

>  <Item Name> (199)
Ziprasidone hydrochloride

>  <Catalog Number> (199)
S1444

>  <Synonyms> (199)
Geodon, Zeldox

>  <Target> (199)
5-HT Receptor,Dopamine Receptor

>  <Form> (199)
Hydrochloride

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

>  <CAS Number> (199)
122883-93-6

>  <ALogP> (199)
4.641

>  <HBA_Count> (199)
2

>  <HBD_Count> (199)
1

>  <Num_RotatableBonds> (199)
4

>  <Name> (199)
Ziprasidone hydrochloride.cdx

$$$$
Zonisamide.cdx
csChFnd80/08041714322D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (200)
200

>  <Formula> (200)
C8H8N2O3S

>  <MolWeight> (200)
212.22572

>  <Item Name> (200)
Zonisamide

>  <Catalog Number> (200)
S1445

>  <Synonyms> (200)
Zonegran

>  <Target> (200)
Sodium Channel

>  <Form> (200)
Free Base

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

>  <CAS Number> (200)
68291-97-4

>  <ALogP> (200)
0.411

>  <HBA_Count> (200)
4

>  <HBD_Count> (200)
1

>  <Num_RotatableBonds> (200)
2

>  <Name> (200)
Zonisamide.cdx

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/08041714322D

 37 40  0  0  0  0  0  0  0  0999 V2000
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Kinesin

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PDE

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205

>  <Formula> (205)
C17H19FN4O4

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362.3555632

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Marbofloxacin

>  <Catalog Number> (205)
S1464

>  <Synonyms> (205)
Marbocyl, Zeniquin

>  <Target> (205)
Topoisomerase

>  <Form> (205)
Free Base

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

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115550-35-1

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-2.038

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Marbofloxacin.cdx

$$$$
Doxercalciferol.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (206)
206

>  <Formula> (206)
C28H44O2

>  <MolWeight> (206)
412.64776

>  <Item Name> (206)
Doxercalciferol (Hectorol)

>  <Catalog Number> (206)
S1467

>  <Synonyms> (206)
Hectorol

>  <Target> (206)
Vitamin

>  <Form> (206)
Free Base

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

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54573-75-0

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6.337

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Doxercalciferol.cdx

$$$$
Alfacalcidol.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (207)
207

>  <Formula> (207)
C27H44O2

>  <MolWeight> (207)
400.63706

>  <Item Name> (207)
Alfacalcidol

>  <Catalog Number> (207)
S1468

>  <Synonyms> (207)
Alpha D3, Etalpha

>  <Target> (207)
Vitamin

>  <Form> (207)
Free Base

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

>  <CAS Number> (207)
41294-56-8

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6.53

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0

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2

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>  <Name> (207)
Alfacalcidol.cdx

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/08041714322D

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208

>  <Formula> (208)
C21H25ClFN3O4

>  <MolWeight> (208)
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>  <Item Name> (208)
Moxifloxacin hydrochloride

>  <Catalog Number> (208)
S1465

>  <Synonyms> (208)
Avelox, Avalox

>  <Target> (208)
Topoisomerase

>  <Form> (208)
Hydrochloride

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

>  <CAS Number> (208)
186826-86-8

>  <ALogP> (208)
-0.32

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>  <Name> (208)
Moxifloxacin hydrochloride.cdx

$$$$
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209

>  <Formula> (209)
C18H18N2O3

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TSU-68 (SU6668, Orantinib)

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S1470

>  <Synonyms> (209)
SU6668

>  <Target> (209)
VEGFR, PDGFR , FGFR

>  <Form> (209)
Free Base

>  <URL> (209)
http://www.selleckchem.com/products/TSU-68(SU6668).html

>  <CAS Number> (209)
252916-29-3

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2.868

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>  <Name> (209)
TSU-68 (SU6668).cdx

$$$$
FCE28073.cdx
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210

>  <Formula> (210)
C18H23FN2O5S

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398.4490232

>  <Item Name> (210)
Safinamide Mesylate (FCE28073)

>  <Catalog Number> (210)
S1472

>  <Synonyms> (210)
FCE-28073(R-isomer), PNU-151774E, NW-1015

>  <Target> (210)
MAO

>  <Form> (210)
Mesylate

>  <URL> (210)
http://www.selleckchem.com/products/Safinamide-mesilate.html

>  <CAS Number> (210)
202825-46-5

>  <ALogP> (210)
2.064

>  <HBA_Count> (210)
2

>  <HBD_Count> (210)
2

>  <Num_RotatableBonds> (210)
7

>  <Name> (210)
FCE28073.cdx

$$$$
AS-703026.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (211)
211

>  <Formula> (211)
C15H15FIN3O3

>  <MolWeight> (211)
431.2007732

>  <Item Name> (211)
Pimasertib (AS-703026)

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S1475

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N/A

>  <Target> (211)
MEK

>  <Form> (211)
Free Base

>  <URL> (211)
http://www.selleckchem.com/products/AS703026.html

>  <CAS Number> (211)
1236699-92-5

>  <ALogP> (211)
1.171

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2

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4

>  <Num_RotatableBonds> (211)
6

>  <Name> (211)
AS-703026.cdx

$$$$
VX-222.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (212)
212

>  <Formula> (212)
C25H35NO4S

>  <MolWeight> (212)
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>  <Item Name> (212)
VX-222 (VCH-222, Lomibuvir)

>  <Catalog Number> (212)
S1480

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VCH222

>  <Target> (212)
HCV Protease

>  <Form> (212)
Free Base

>  <URL> (212)
http://www.selleckchem.com/products/VX-222.html

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1026785-55-6

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>  <Name> (212)
VX-222.cdx

$$$$
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  1  7  1  0  0  0  0
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 13  6  1  0  0  0  0
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 23 24  2  0  0  0  0
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 29 30  2  0  0  0  0
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 22 18  1  1  0  0  0
 26 37  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
>  <Mol_ID> (213)
213

>  <Formula> (213)
C32H34Cl3F2N3O2

>  <MolWeight> (213)
636.9870664

>  <Item Name> (213)
LY335979 (Zosuquidar trihydrochloride)

>  <Catalog Number> (213)
S1481

>  <Synonyms> (213)
RS-33295-198

>  <Target> (213)
P-gp

>  <Form> (213)
Trihydrochloride

>  <URL> (213)
http://www.selleckchem.com/products/LY335979.html

>  <CAS Number> (213)
167465-36-3

>  <ALogP> (213)
5.845

>  <HBA_Count> (213)
2

>  <HBD_Count> (213)
1

>  <Num_RotatableBonds> (213)
6

>  <Name> (213)
LY-335979.cdx

$$$$
BMS-790052.cdx
csChFnd80/08041714322D

 54 59  0  0  0  0  0  0  0  0999 V2000
   12.5495    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9495    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6495    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6817    5.3551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   25.2855    3.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6501    2.9438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.3520    2.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5837    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9483    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 12  7  1  0  0  0  0
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 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  6  0  0  0
 21 35  1  0  0  0  0
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 38 39  1  0  0  0  0
 36 40  1  0  0  0  0
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 41 46  1  6  0  0  0
 46 47  1  0  0  0  0
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 51 53  2  0  0  0  0
 52 54  1  0  0  0  0
 35 39  1  6  0  0  0
 23 27  1  6  0  0  0
M  END
>  <Mol_ID> (214)
214

>  <Formula> (214)
C40H50N8O6

>  <MolWeight> (214)
738.875

>  <Item Name> (214)
Daclatasvir (BMS-790052)

>  <Catalog Number> (214)
S1482

>  <Synonyms> (214)
N/A

>  <Target> (214)
HCV Protease

>  <Form> (214)
Free Base

>  <URL> (214)
http://www.selleckchem.com/products/BMS-790052.html

>  <CAS Number> (214)
1009119-64-5

>  <ALogP> (214)
5.048

>  <HBA_Count> (214)
8

>  <HBD_Count> (214)
4

>  <Num_RotatableBonds> (214)
13

>  <Name> (214)
BMS-790052.cdx

$$$$
Iloperidone.cdx
csChFnd80/08041714322D

 31 34  0  0  0  0  0  0  0  0999 V2000
   11.8900    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1024    7.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3149    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3149    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1024   10.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231   10.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231   11.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818   10.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  1 10  1  0  0  0  0
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 30 26  1  0  0  0  0
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M  END
>  <Mol_ID> (215)
215

>  <Formula> (215)
C24H27FN2O4

>  <MolWeight> (215)
426.4805832

>  <Item Name> (215)
Iloperidone (Fanapt)

>  <Catalog Number> (215)
S1483

>  <Synonyms> (215)
Fanapta, Zomaril

>  <Target> (215)
5-HT Receptor

>  <Form> (215)
Free Base

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

>  <CAS Number> (215)
133454-47-4

>  <ALogP> (215)
4.016

>  <HBA_Count> (215)
5

>  <HBD_Count> (215)
0

>  <Num_RotatableBonds> (215)
8

>  <Name> (215)
Iloperidone.cdx

$$$$
Naratriptan Hydrochloride.cdx
csChFnd80/08041714322D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    2.0611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    5.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6064    5.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0391    7.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1023    8.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7329    8.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3002    6.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5334    9.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 10 11  1  0  0  0  0
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 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (216)
216

>  <Formula> (216)
C17H26ClN3O2S

>  <MolWeight> (216)
371.92524

>  <Item Name> (216)
Naratriptan HCl

>  <Catalog Number> (216)
S1488

>  <Synonyms> (216)
Amerge, Naramig

>  <Target> (216)
5-HT Receptor

>  <Form> (216)
Hydrochloride

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

>  <CAS Number> (216)
143388-64-1

>  <ALogP> (216)
2.435

>  <HBA_Count> (216)
2

>  <HBD_Count> (216)
2

>  <Num_RotatableBonds> (216)
5

>  <Name> (216)
Naratriptan Hydrochloride.cdx

$$$$
AP24534.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (217)
217

>  <Formula> (217)
C29H27F3N6O

>  <MolWeight> (217)
532.5594896

>  <Item Name> (217)
Ponatinib (AP24534)

>  <Catalog Number> (217)
S1490

>  <Synonyms> (217)
N/A

>  <Target> (217)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

>  <Form> (217)
Free Base

>  <URL> (217)
http://www.selleckchem.com/products/AP24534.html

>  <CAS Number> (217)
943319-70-8

>  <ALogP> (217)
4.884

>  <HBA_Count> (217)
3

>  <HBD_Count> (217)
1

>  <Num_RotatableBonds> (217)
7

>  <Name> (217)
AP24534.cdx

$$$$
Fludarabine.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (218)
218

>  <Formula> (218)
C10H12FN5O4

>  <MolWeight> (218)
285.2317832

>  <Item Name> (218)
Fludarabine (Fludara)

>  <Catalog Number> (218)
S1491

>  <Synonyms> (218)
F-ara-A, NSC 118218

>  <Target> (218)
STAT, DNA/RNA Synthesis

>  <Form> (218)
Free Base

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

>  <CAS Number> (218)
21679-14-1

>  <ALogP> (218)
-1.312

>  <HBA_Count> (218)
4

>  <HBD_Count> (218)
4

>  <Num_RotatableBonds> (218)
2

>  <Name> (218)
Fludarabine.cdx

$$$$
LY2228820.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (219)
219

>  <Formula> (219)
C26H37FN6O6S2

>  <MolWeight> (219)
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>  <Item Name> (219)
LY2228820

>  <Catalog Number> (219)
S1494

>  <Synonyms> (219)
N/A

>  <Target> (219)
p38 MAPK

>  <Form> (219)
Dimesylate

>  <URL> (219)
http://www.selleckchem.com/products/LY2228820.html

>  <CAS Number> (219)
862507-23-1

>  <ALogP> (219)
5.117

>  <HBA_Count> (219)
3

>  <HBD_Count> (219)
2

>  <Num_RotatableBonds> (219)
5

>  <Name> (219)
LY2228820.cdx

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (220)
220

>  <Formula> (220)
C22H29FO5

>  <MolWeight> (220)
392.4610632

>  <Item Name> (220)
Betamethasone (Celestone)

>  <Catalog Number> (220)
S1500

>  <Synonyms> (220)
Celestone, Betadexamethasone, Flubenisolone, Sch-4831, NCS-39470

>  <Target> (220)
Glucocorticoid Receptor

>  <Form> (220)
Free Base

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

>  <CAS Number> (220)
378-44-9

>  <ALogP> (220)
1.708

>  <HBA_Count> (220)
2

>  <HBD_Count> (220)
2

>  <Num_RotatableBonds> (220)
2

>  <Name> (220)
CELESTONE (betamethasone).cdx

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (221)
221

>  <Formula> (221)
C23H31NO7

>  <MolWeight> (221)
433.49474

>  <Item Name> (221)
Mycophenolate mofetil (CellCept)

>  <Catalog Number> (221)
S1501

>  <Synonyms> (221)
CellCept, RS 61443, TM-MMF

>  <Target> (221)
Dehydrogenase

>  <Form> (221)
Free Base

>  <URL> (221)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

>  <CAS Number> (221)
128794-94-5

>  <ALogP> (221)
3.209

>  <HBA_Count> (221)
6

>  <HBD_Count> (221)
1

>  <Num_RotatableBonds> (221)
10

>  <Name> (221)
CELLCEPT (mycophenolate mofetil).cdx

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/08041714322D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (222)
222

>  <Formula> (222)
C10H14N4O4

>  <MolWeight> (222)
254.24256

>  <Item Name> (222)
Dyphylline (Dilor)

>  <Catalog Number> (222)
S1504

>  <Synonyms> (222)
Neothylline, Lufyllin, diprophylline

>  <Target> (222)
PDE

>  <Form> (222)
Free Base

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

>  <CAS Number> (222)
479-18-5

>  <ALogP> (222)
-1.151

>  <HBA_Count> (222)
3

>  <HBD_Count> (222)
2

>  <Num_RotatableBonds> (222)
3

>  <Name> (222)
NEOTHYLLINE (dyphylline).cdx

$$$$
AZACTAM (aztreonam).cdx
csChFnd80/08041714322D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (223)
223

>  <Formula> (223)
C13H17N5O8S2

>  <MolWeight> (223)
435.43278

>  <Item Name> (223)
Aztreonam (Azactam, Cayston)

>  <Catalog Number> (223)
S1505

>  <Synonyms> (223)
Monobactam, SQ 26776, Squibb 26776

>  <Target> (223)
Antifection

>  <Form> (223)
Free Base

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

>  <CAS Number> (223)
78110-38-0

>  <ALogP> (223)
-1.035

>  <HBA_Count> (223)
6

>  <HBD_Count> (223)
2

>  <Num_RotatableBonds> (223)
7

>  <Name> (223)
AZACTAM (aztreonam).cdx

$$$$
CIALIS (tadalafil).cdx
csChFnd80/08041714322D

 30 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (224)
224

>  <Formula> (224)
C22H19N3O4

>  <MolWeight> (224)
389.40396

>  <Item Name> (224)
Tadalafil (Cialis)

>  <Catalog Number> (224)
S1512

>  <Synonyms> (224)
IC 351

>  <Target> (224)
PDE

>  <Form> (224)
Free Base

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

>  <CAS Number> (224)
171596-29-5

>  <ALogP> (224)
2.183

>  <HBA_Count> (224)
4

>  <HBD_Count> (224)
1

>  <Num_RotatableBonds> (224)
1

>  <Name> (224)
CIALIS (tadalafil).cdx

$$$$
NEORAL (cyclosporine).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (225)
225

>  <Formula> (225)
C62H111N11O12

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1202.61124

>  <Item Name> (225)
Cyclosporine (Neoral)

>  <Catalog Number> (225)
S1514

>  <Synonyms> (225)
Sandimmune, Gengraf, Restasis, Atopica, Sangcya

>  <Target> (225)
phosphatase

>  <Form> (225)
Free Base

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

>  <CAS Number> (225)
79217-60-0

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4.333

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11

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5

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15

>  <Name> (225)
NEORAL (cyclosporine).cdx

$$$$
SB 939.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (226)
226

>  <Formula> (226)
C20H30N4O2

>  <MolWeight> (226)
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>  <Item Name> (226)
SB939 (Pracinostat)

>  <Catalog Number> (226)
S1515

>  <Synonyms> (226)
N/A

>  <Target> (226)
HDAC

>  <Form> (226)
Free Base

>  <URL> (226)
http://www.selleckchem.com/products/SB939.html

>  <CAS Number> (226)
929016-96-6

>  <ALogP> (226)
3.71

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2

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1

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10

>  <Name> (226)
SB 939.cdx

$$$$
XL-765.cdx
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PI3K, mTOR

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Free Base

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XL-765.cdx

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Flt

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AC220.cdx

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C10H8N2O2S2Zn

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Zinc Pyrithione

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Proton Pump

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Milnacipran HCl

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5-HT Receptor

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HCl

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Milnacipran hydrochloride.cdx

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M  END
>  <Mol_ID> (231)
231

>  <Formula> (231)
C28H31BrN2O2

>  <MolWeight> (231)
507.46194

>  <Item Name> (231)
Darifenacin HBr

>  <Catalog Number> (231)
S3144

>  <Synonyms> (231)
N/A

>  <Target> (231)
AChR

>  <Form> (231)
HBr

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

>  <CAS Number> (231)
133099-07-7

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5.048

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>  <Name> (231)
Darifenacin hydrobromide.cdx

$$$$
Tripelennamine hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (232)
232

>  <Formula> (232)
C16H22ClN3

>  <MolWeight> (232)
291.81898

>  <Item Name> (232)
Tripelennamine HCl

>  <Catalog Number> (232)
S3146

>  <Synonyms> (232)
N/A

>  <Target> (232)
Histamine Receptor

>  <Form> (232)
HCl

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

>  <CAS Number> (232)
154-69-8

>  <ALogP> (232)
3.484

>  <HBA_Count> (232)
1

>  <HBD_Count> (232)
0

>  <Num_RotatableBonds> (232)
6

>  <Name> (232)
Tripelennamine hydrochloride.cdx

$$$$
Febuxostat.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (233)
233

>  <Formula> (233)
C16H16N2O3S

>  <MolWeight> (233)
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>  <Item Name> (233)
Febuxostat (Uloric)

>  <Catalog Number> (233)
S1547

>  <Synonyms> (233)
Adenuric

>  <Target> (233)
Others

>  <Form> (233)
Free Base

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

>  <CAS Number> (233)
144060-53-7

>  <ALogP> (233)
3.468

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3

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0

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5

>  <Name> (233)
Febuxostat.cdx

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/08041714322D

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234

>  <Formula> (234)
C21H25ClO6

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>  <Item Name> (234)
Dapagliflozin

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BMS-512148

>  <Target> (234)
SGLT

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Free Base

>  <URL> (234)
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>  <CAS Number> (234)
461432-26-8

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>  <Name> (234)
Dapagliflozin (BMS-512148).cdx

$$$$
Pimobendan.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (235)
235

>  <Formula> (235)
C19H18N4O2

>  <MolWeight> (235)
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>  <Item Name> (235)
Pimobendan (Vetmedin)

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Acardi, pimobendane

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PDE

>  <Form> (235)
Free Base

>  <URL> (235)
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74150-27-9

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>  <Name> (235)
Pimobendan.cdx

$$$$
ABELCET (amphotericin b).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (236)
236

>  <Formula> (236)
C47H73NO17

>  <MolWeight> (236)
924.07902

>  <Item Name> (236)
Amphotericin B

>  <Catalog Number> (236)
S1636

>  <Synonyms> (236)
N/A

>  <Target> (236)
Antifection

>  <Form> (236)
Free Base

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

>  <CAS Number> (236)
1397-89-3

>  <ALogP> (236)
-2.617

>  <HBA_Count> (236)
6

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10

>  <Num_RotatableBonds> (236)
3

>  <Name> (236)
ABELCET (amphotericin b).cdx

$$$$
Azelastine hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (237)
237

>  <Formula> (237)
C22H25Cl2N3O

>  <MolWeight> (237)
418.3594

>  <Item Name> (237)
Azelastine hydrochloride (Astelin)

>  <Catalog Number> (237)
S2552

>  <Synonyms> (237)
Allergodil, Rhinolast, Astelin, Optilas, Optivar

>  <Target> (237)
Histamine Receptor

>  <Form> (237)
Hydrochloride

>  <URL> (237)
http://www.selleckchem.com/products/Azelastine-hydrochloride-Astelin.html

>  <CAS Number> (237)
79307-93-0

>  <ALogP> (237)
4.476

>  <HBA_Count> (237)
2

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0

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3

>  <Name> (237)
Azelastine hydrochloride.cdx

$$$$
Clarithromycin.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (238)
238

>  <Formula> (238)
C38H69NO13

>  <MolWeight> (238)
747.95336

>  <Item Name> (238)
Clarithromycin (Biaxin, Klacid)

>  <Catalog Number> (238)
S2555

>  <Synonyms> (238)
Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari

>  <Target> (238)
P450

>  <Form> (238)
Free Base

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

>  <CAS Number> (238)
81103-11-9

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2.2

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Clarithromycin.cdx

$$$$
EX527.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (239)
239

>  <Formula> (239)
C13H13ClN2O

>  <MolWeight> (239)
248.70812

>  <Item Name> (239)
EX 527

>  <Catalog Number> (239)
S1541

>  <Synonyms> (239)
SEN0014196

>  <Target> (239)
Sirtuin

>  <Form> (239)
Free Base

>  <URL> (239)
http://www.selleckchem.com/products/EX-527.html

>  <CAS Number> (239)
49843-98-3

>  <ALogP> (239)
3.149

>  <HBA_Count> (239)
1

>  <HBD_Count> (239)
2

>  <Num_RotatableBonds> (239)
1

>  <Name> (239)
EX527.cdx

$$$$
Ampicillin sodium.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (240)
240

>  <Formula> (240)
C16H18N3NaO4S

>  <MolWeight> (240)
371.38659

>  <Item Name> (240)
Ampicillin sodium

>  <Catalog Number> (240)
S3170

>  <Synonyms> (240)
N/A

>  <Target> (240)
Antifection

>  <Form> (240)
Sodium

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

>  <CAS Number> (240)
69-52-3

>  <ALogP> (240)
-1.292

>  <HBA_Count> (240)
2

>  <HBD_Count> (240)
2

>  <Num_RotatableBonds> (240)
4

>  <Name> (240)
Ampicillin sodium.cdx

$$$$
VX-809.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (241)
241

>  <Formula> (241)
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>  <MolWeight> (241)
452.4069264

>  <Item Name> (241)
VX-809 (Lumacaftor)

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S1565

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N/A

>  <Target> (241)
CFTR

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Free Base

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>  <CAS Number> (241)
936727-05-8

>  <ALogP> (241)
6.411

>  <HBA_Count> (241)
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>  <Name> (241)
VX-809.cdx

$$$$
ALVESCO (ciclesonide).cdx
csChFnd80/08041714322D

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242

>  <Formula> (242)
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>  <Item Name> (242)
Pomalidomide

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S1567

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CC-4047

>  <Target> (242)
TNF-alpha, COX

>  <Form> (242)
Free Base

>  <URL> (242)
http://www.selleckchem.com/products/Pomalidomide(CC-4047).html

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19171-19-8

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ALVESCO (ciclesonide).cdx

$$$$
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csChFnd80/08041714322D

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   10.8951    3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1032    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116    2.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5197    1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  3 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (243)
243

>  <Formula> (243)
C21H21NO2S

>  <MolWeight> (243)
351.46194

>  <Item Name> (243)
Tazarotene (Avage)

>  <Catalog Number> (243)
S1569

>  <Synonyms> (243)
Tazorac, Avage, Zora

>  <Target> (243)
Retinoid Receptor
Retinoid Receptor

>  <Form> (243)
Free Base

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

>  <CAS Number> (243)
118292-40-3

>  <ALogP> (243)
4.951

>  <HBA_Count> (243)
3

>  <HBD_Count> (243)
0

>  <Num_RotatableBonds> (243)
5

>  <Name> (243)
AVAGE (tazarotene).cdx

$$$$
Fasudil HCl.cdx
csChFnd80/08041714322D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1480    2.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    1.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248    2.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
>  <Mol_ID> (244)
244

>  <Formula> (244)
C14H18ClN3O2S

>  <MolWeight> (244)
327.82962

>  <Item Name> (244)
Fasudil HCl (HA-1077)

>  <Catalog Number> (244)
S1573

>  <Synonyms> (244)
AT-877

>  <Target> (244)
ROCK

>  <Form> (244)
Hydrochloride

>  <URL> (244)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

>  <CAS Number> (244)
105628-07-7

>  <ALogP> (244)
0.57

>  <HBA_Count> (244)
3

>  <HBD_Count> (244)
1

>  <Num_RotatableBonds> (244)
2

>  <Name> (244)
Fasudil HCl.cdx

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/08041714322D

 39 43  0  0  0  0  0  0  0  0999 V2000
    8.3036    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    8.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    8.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3532    8.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5614    7.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    5.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4707    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9550    7.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    6.5085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    5.4681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    8.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   10.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   10.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    4.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    3.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    2.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5614    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7738    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    6.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7738    8.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 14  1  0  0  0  0
 31 39  1  0  0  0  0
M  END
>  <Mol_ID> (245)
245

>  <Formula> (245)
C31H37N5O3

>  <MolWeight> (245)
527.65718

>  <Item Name> (245)
BIRB 796 (Doramapimod)

>  <Catalog Number> (245)
S1574

>  <Synonyms> (245)
N/A

>  <Target> (245)
p38 MAPK

>  <Form> (245)
Free Base

>  <URL> (245)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

>  <CAS Number> (245)
285983-48-4

>  <ALogP> (245)
5.907

>  <HBA_Count> (245)
4

>  <HBD_Count> (245)
2

>  <Num_RotatableBonds> (245)
8

>  <Name> (245)
BIRB 796 (Doramapimod).cdx

$$$$
Candesartan.cdx
csChFnd80/08041714322D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.4384    4.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    3.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6509    2.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633    3.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633    4.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6509    5.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0715    2.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0715    1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4964    1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4964    2.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    5.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    4.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    4.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166    5.5034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9840    6.8348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5840    6.8348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1514    5.5034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    5.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5020    2.9971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    6.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397    7.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    7.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    8.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    2.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 14  1  0  0  0  0
 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
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (246)
246

>  <Formula> (246)
C24H20N6O3

>  <MolWeight> (246)
440.454

>  <Item Name> (246)
Candesartan (Atacand)

>  <Catalog Number> (246)
S1578

>  <Synonyms> (246)
Atacand, Blopress, Amias, Ratacand

>  <Target> (246)
RAAS

>  <Form> (246)
Free Base

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

>  <CAS Number> (246)
139481-59-7

>  <ALogP> (246)
4.626

>  <HBA_Count> (246)
6

>  <HBD_Count> (246)
1

>  <Num_RotatableBonds> (246)
7

>  <Name> (246)
Candesartan.cdx

$$$$
Altrenogest.cdx
csChFnd80/08041714322D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (247)
247

>  <Formula> (247)
C21H26O2

>  <MolWeight> (247)
310.42994

>  <Item Name> (247)
Altrenogest

>  <Catalog Number> (247)
S3167

>  <Synonyms> (247)
N/A

>  <Target> (247)
Estrogen/progestogen Receptor

>  <Form> (247)
Free Base

>  <URL> (247)
http://www.selleckchem.com/products/altrenogest.html

>  <CAS Number> (247)
850-52-2

>  <ALogP> (247)
3.561

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1

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0

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>  <Name> (247)
Altrenogest.cdx

$$$$
Apixaban.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (248)
248

>  <Formula> (248)
C25H25N5O4

>  <MolWeight> (248)
459.4971

>  <Item Name> (248)
Apixaban

>  <Catalog Number> (248)
S1593

>  <Synonyms> (248)
N/A

>  <Target> (248)
Factor Xa

>  <Form> (248)
Free Base

>  <URL> (248)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

>  <CAS Number> (248)
503612-47-3

>  <ALogP> (248)
2.865

>  <HBA_Count> (248)
5

>  <HBD_Count> (248)
1

>  <Num_RotatableBonds> (248)
5

>  <Name> (248)
Apixaban.cdx

$$$$
Semagacestat.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (249)
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>  <Formula> (249)
C19H27N3O4

>  <MolWeight> (249)
361.43538

>  <Item Name> (249)
Semagacestat (LY450139)

>  <Catalog Number> (249)
S1594

>  <Synonyms> (249)
LY-450139, LY450139

>  <Target> (249)
Gamma-secretase

>  <Form> (249)
Free Base

>  <URL> (249)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

>  <CAS Number> (249)
425386-60-3

>  <ALogP> (249)
0.632

>  <HBA_Count> (249)
3

>  <HBD_Count> (249)
3

>  <Num_RotatableBonds> (249)
5

>  <Name> (249)
Semagacestat.cdx

$$$$
Reserpine.cdx
csChFnd80/08041714322D

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250

>  <Formula> (250)
C33H40N2O9

>  <MolWeight> (250)
608.6787

>  <Item Name> (250)
Reserpine

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S1601

>  <Synonyms> (250)
N/A

>  <Target> (250)
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>  <Form> (250)
Free Base

>  <URL> (250)
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>  <CAS Number> (250)
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>  <Name> (250)
Reserpine.cdx

$$$$
Furosemide.cdx
csChFnd80/08041714322D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7087    9.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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 11 15  1  0  0  0  0
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  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21  9  1  0  0  0  0
M  END
>  <Mol_ID> (251)
251

>  <Formula> (251)
C12H11ClN2O5S

>  <MolWeight> (251)
330.74414

>  <Item Name> (251)
Furosemide (Lasix)

>  <Catalog Number> (251)
S1603

>  <Synonyms> (251)
Lasix, Frusemide

>  <Target> (251)
Sodium Channel

>  <Form> (251)
Free Base

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

>  <CAS Number> (251)
54-31-9

>  <ALogP> (251)
1.403

>  <HBA_Count> (251)
4

>  <HBD_Count> (251)
2

>  <Num_RotatableBonds> (251)
5

>  <Name> (251)
Furosemide.cdx

$$$$
CEFDINIR (cefdinir).cdx
csChFnd80/08041714322D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.8404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8404    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.0528    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3875    3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    2.5117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  8 14  2  0  0  0  0
  1 15  1  6  0  0  0
  7 16  1  6  0  0  0
  7 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (252)
252

>  <Formula> (252)
C14H13N5O5S2

>  <MolWeight> (252)
395.41352

>  <Item Name> (252)
Cefdinir (Omnicef)

>  <Catalog Number> (252)
S1605

>  <Synonyms> (252)
FK-482, BMY-28488, PD 134393, CI-983

>  <Target> (252)
Antifection

>  <Form> (252)
Free Base

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

>  <CAS Number> (252)
91832-40-5

>  <ALogP> (252)
-0.172

>  <HBA_Count> (252)
5

>  <HBD_Count> (252)
2

>  <Num_RotatableBonds> (252)
5

>  <Name> (252)
CEFDINIR (cefdinir).cdx

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/08041714322D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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 13  8  1  0  0  0  0
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 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
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 18 19  2  0  0  0  0
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  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (253)
253

>  <Formula> (253)
C22H17ClN2

>  <MolWeight> (253)
344.83678

>  <Item Name> (253)
Clotrimazole (Canesten)

>  <Catalog Number> (253)
S1606

>  <Synonyms> (253)
Lotrimin, Mycelex, Canesten

>  <Target> (253)
Antifection

>  <Form> (253)
Free Base

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

>  <CAS Number> (253)
23593-75-1

>  <ALogP> (253)
5.222

>  <HBA_Count> (253)
1

>  <HBD_Count> (253)
0

>  <Num_RotatableBonds> (253)
4

>  <Name> (253)
LOTRIMIN (clotrimazole).cdx

$$$$
MAXALT (rizatriptan benzoate).cdx
csChFnd80/08041714322D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.2471    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5495    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8269    1.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9930    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4179    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4179    5.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    6.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4137    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9972    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (254)
254

>  <Formula> (254)
C22H25N5O2

>  <MolWeight> (254)
391.4662

>  <Item Name> (254)
Rizatriptan Benzoate (Maxalt)

>  <Catalog Number> (254)
S1607

>  <Synonyms> (254)
MK-462, Maxalt

>  <Target> (254)
NULL

>  <Form> (254)
Benzoate

>  <URL> (254)
http://www.selleckchem.com/products/Rizatriptan-Benzoate(Maxalt).html

>  <CAS Number> (254)
145202-66-0

>  <ALogP> (254)
0.492

>  <HBA_Count> (254)
3

>  <HBD_Count> (254)
1

>  <Num_RotatableBonds> (254)
6

>  <Name> (254)
MAXALT (rizatriptan benzoate).cdx

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/08041714322D

 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
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    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
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    1.2124    5.8463    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
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (255)
255

>  <Formula> (255)
C9H13BrN2O2

>  <MolWeight> (255)
261.11572

>  <Item Name> (255)
Pyridostigmine Bromide (Mestinon)

>  <Catalog Number> (255)
S1608

>  <Synonyms> (255)
Mestinon, Regonol

>  <Target> (255)
AChR

>  <Form> (255)
Bromide

>  <URL> (255)
http://www.selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

>  <CAS Number> (255)
101-26-8

>  <ALogP> (255)
-1.014

>  <HBA_Count> (255)
2

>  <HBD_Count> (255)
0

>  <Num_RotatableBonds> (255)
2

>  <Name> (255)
MESTINON (pyridostigmine bromide).cdx

$$$$
METHIMAZOLE (methimazole).cdx
csChFnd80/08041714322D

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  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (256)
256

>  <Formula> (256)
C4H6N2S

>  <MolWeight> (256)
114.16884

>  <Item Name> (256)
Methimazole (Tapazole, Northyx)

>  <Catalog Number> (256)
S1609

>  <Synonyms> (256)
Basolan, Metazolo, Thiamazole

>  <Target> (256)
Others

>  <Form> (256)
Free Base

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

>  <CAS Number> (256)
60-56-0

>  <ALogP> (256)
0.414

>  <HBA_Count> (256)
0

>  <HBD_Count> (256)
1

>  <Num_RotatableBonds> (256)
0

>  <Name> (256)
METHIMAZOLE (methimazole).cdx

$$$$
METOLAZONE (metolazone).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (257)
257

>  <Formula> (257)
C16H16ClN3O3S

>  <MolWeight> (257)
365.83454

>  <Item Name> (257)
Metolazone (Zaroxolyn)

>  <Catalog Number> (257)
S1610

>  <Synonyms> (257)
Mykrox, Zaroxolyn, Diulo

>  <Target> (257)
Others

>  <Form> (257)
Free Base

>  <URL> (257)
http://www.selleckchem.com/products/Metolazone(Zaroxolyn).html

>  <CAS Number> (257)
17560-51-9

>  <ALogP> (257)
2.463

>  <HBA_Count> (257)
3

>  <HBD_Count> (257)
2

>  <Num_RotatableBonds> (257)
2

>  <Name> (257)
METOLAZONE (metolazone).cdx

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/08041714322D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (258)
258

>  <Formula> (258)
C29H35NO2

>  <MolWeight> (258)
429.5937

>  <Item Name> (258)
Mifepristone (Mifeprex)

>  <Catalog Number> (258)
S2606

>  <Synonyms> (258)
RU-486, Mifegyne

>  <Target> (258)
Estrogen/progestogen Receptor

>  <Form> (258)
Free Base

>  <URL> (258)
http://www.selleckchem.com/products/Mifepristone(Mifeprex).html

>  <CAS Number> (258)
84371-65-3

>  <ALogP> (258)
5.655

>  <HBA_Count> (258)
1

>  <HBD_Count> (258)
0

>  <Num_RotatableBonds> (258)
3

>  <Name> (258)
MIFEPREX (mifepristone).cdx

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/08041714322D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (259)
259

>  <Formula> (259)
C8H5F3N2OS

>  <MolWeight> (259)
234.1983096

>  <Item Name> (259)
Riluzole (Rilutek)

>  <Catalog Number> (259)
S1614

>  <Synonyms> (259)
PK-26124, RP-54274, Rilutek

>  <Target> (259)
Sodium Channel

>  <Form> (259)
Free Base

>  <URL> (259)
http://www.selleckchem.com/products/Riluzole(Rilutek).html

>  <CAS Number> (259)
1744-22-5

>  <ALogP> (259)
3.828

>  <HBA_Count> (259)
2

>  <HBD_Count> (259)
1

>  <Num_RotatableBonds> (259)
2

>  <Name> (259)
RILUZOLE (riluzole).cdx

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (260)
260

>  <Formula> (260)
C23H27FN4O2

>  <MolWeight> (260)
410.4844832

>  <Item Name> (260)
Risperidone (Risperdal)

>  <Catalog Number> (260)
S1615

>  <Synonyms> (260)
R 64 766, Risperdal

>  <Target> (260)
5-HT Receptor

>  <Form> (260)
Free Base

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

>  <CAS Number> (260)
106266-06-2

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3.317

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4

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0

>  <Num_RotatableBonds> (260)
4

>  <Name> (260)
RISPERIDONE (risperidone).cdx

$$$$
Artemether.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (261)
261

>  <Formula> (261)
C16H26O5

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298.37464

>  <Item Name> (261)
Artemether

>  <Catalog Number> (261)
S2264

>  <Synonyms> (261)
SM-224, CGP 56696

>  <Target> (261)
Antifection

>  <Form> (261)
Free Base

>  <URL> (261)
http://www.selleckchem.com/products/Artemether(SM-224).html

>  <CAS Number> (261)
71963-77-4

>  <ALogP> (261)
2.029

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5

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0

>  <Num_RotatableBonds> (261)
1

>  <Name> (261)
Artemether.cdx

$$$$
SULLA (sulfameter).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (262)
262

>  <Formula> (262)
C11H12N4O3S

>  <MolWeight> (262)
280.30298

>  <Item Name> (262)
Sulfameter (Bayrena)

>  <Catalog Number> (262)
S1618

>  <Synonyms> (262)
Sulfamethoxydiazine, Sulfametin, Sulfametorine, Sulfamethoxine, AHR-857, Berlicid

>  <Target> (262)
DHFR

>  <Form> (262)
Free Base

>  <URL> (262)
http://www.selleckchem.com/products/Sulfameter(Bayrena).html

>  <CAS Number> (262)
651-06-9

>  <ALogP> (262)
0.297

>  <HBA_Count> (262)
5

>  <HBD_Count> (262)
2

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4

>  <Name> (262)
SULLA (sulfameter).cdx

$$$$
Prilocaine.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (263)
263

>  <Formula> (263)
C13H20N2O

>  <MolWeight> (263)
220.3107

>  <Item Name> (263)
Prilocaine

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S1619

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N/A

>  <Target> (263)
Sodium Channel

>  <Form> (263)
Free Base

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

>  <CAS Number> (263)
721-50-6

>  <ALogP> (263)
2.263

>  <HBA_Count> (263)
1

>  <HBD_Count> (263)
2

>  <Num_RotatableBonds> (263)
5

>  <Name> (263)
Prilocaine.cdx

$$$$
FERNISONE (prednisone).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (264)
264

>  <Formula> (264)
C21H26O5

>  <MolWeight> (264)
358.42814

>  <Item Name> (264)
Prednisone (Adasone)

>  <Catalog Number> (264)
S1622

>  <Synonyms> (264)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (264)
Glucocorticoid Receptor

>  <Form> (264)
Free Base

>  <URL> (264)
http://www.selleckchem.com/products/Prednisone.html

>  <CAS Number> (264)
53-03-2

>  <ALogP> (264)
1.217

>  <HBA_Count> (264)
3

>  <HBD_Count> (264)
1

>  <Num_RotatableBonds> (264)
2

>  <Name> (264)
FERNISONE (prednisone).cdx

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (265)
265

>  <Formula> (265)
C5H9NO3S

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>  <Item Name> (265)
Acetylcysteine

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S1623

>  <Synonyms> (265)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

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AChR

>  <Form> (265)
Free Base

>  <URL> (265)
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616-91-1

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-0.578

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2

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1

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3

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ACETADOTE (acetylcysteine).cdx

$$$$
ALESSE (ethinyl estradiol).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (266)
266

>  <Formula> (266)
C20H24O2

>  <MolWeight> (266)
296.40336

>  <Item Name> (266)
Ethinyl Estradiol

>  <Catalog Number> (266)
S1625

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Ethynylestradiol

>  <Target> (266)
Estrogen/progestogen Receptor

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Free Base

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

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57-63-6

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4.886

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0

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ALESSE (ethinyl estradiol).cdx

$$$$
Naproxen sodium.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (267)
267

>  <Formula> (267)
C14H13NaO3

>  <MolWeight> (267)
252.24099

>  <Item Name> (267)
Naproxen Sodium

>  <Catalog Number> (267)
S1626

>  <Synonyms> (267)
Anaprox, Naprelan

>  <Target> (267)
COX

>  <Form> (267)
Sodium Salt

>  <URL> (267)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

>  <CAS Number> (267)
26159-34-2

>  <ALogP> (267)
1.375

>  <HBA_Count> (267)
1

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0

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3

>  <Name> (267)
Naproxen sodium.cdx

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (268)
268

>  <Formula> (268)
C12H9N3O5S

>  <MolWeight> (268)
307.28196

>  <Item Name> (268)
Nitazoxanide (Alinia, Annita)

>  <Catalog Number> (268)
S1627

>  <Synonyms> (268)
Daxon, Dexidex, Kidonax, Pacovanton, Paramix, Nitax, Zox, Nitazox, Toza

>  <Target> (268)
Others

>  <Form> (268)
Free Base

>  <URL> (268)
http://www.selleckchem.com/products/Nitazoxanide(Alinia).html

>  <CAS Number> (268)
55981-09-4

>  <ALogP> (268)
1.398

>  <HBA_Count> (268)
4

>  <HBD_Count> (268)
1

>  <Num_RotatableBonds> (268)
5

>  <Name> (268)
ALINIA (nitazoxanide).cdx

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (269)
269

>  <Formula> (269)
C24H31FO6

>  <MolWeight> (269)
434.4977432

>  <Item Name> (269)
Triamcinolone Acetonide

>  <Catalog Number> (269)
S1628

>  <Synonyms> (269)
Azmacort

>  <Target> (269)
Glucocorticoid Receptor

>  <Form> (269)
Free Base

>  <URL> (269)
http://www.selleckchem.com/products/Triamcinolone-Acetonide.html

>  <CAS Number> (269)
76-25-5

>  <ALogP> (269)
1.157

>  <HBA_Count> (269)
4

>  <HBD_Count> (269)
2

>  <Num_RotatableBonds> (269)
2

>  <Name> (269)
ALLERNAZE (triamcinolone acetonide).cdx

$$$$
ALLI (orlistat).cdx
csChFnd80/08041714322D

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 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (270)
270

>  <Formula> (270)
C29H53NO5

>  <MolWeight> (270)
495.73482

>  <Item Name> (270)
Orlistat (Alli, Xenical)

>  <Catalog Number> (270)
S1629

>  <Synonyms> (270)
Tetrahydrolipstatin

>  <Target> (270)
Lipase

>  <Form> (270)
Free Base

>  <URL> (270)
http://www.selleckchem.com/products/Orlistat(Alli).html

>  <CAS Number> (270)
96829-58-2

>  <ALogP> (270)
8.333

>  <HBA_Count> (270)
5

>  <HBD_Count> (270)
1

>  <Num_RotatableBonds> (270)
23

>  <Name> (270)
ALLI (orlistat).cdx

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/08041714322D

 10 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (271)
271

>  <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

$$$$
ACCOLATE (zafirlukast).cdx
csChFnd80/08041714322D

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    9.3726    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1272   10.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 18 14  1  0  0  0  0
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M  END
>  <Mol_ID> (272)
272

>  <Formula> (272)
C31H33N3O6S

>  <MolWeight> (272)
575.67522

>  <Item Name> (272)
Zafirlukast (Accolate)

>  <Catalog Number> (272)
S1633

>  <Synonyms> (272)
Accolate, Accoleit, Vanticon

>  <Target> (272)
LTR

>  <Form> (272)
Free Base

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

>  <CAS Number> (272)
107753-78-6

>  <ALogP> (272)
6.299

>  <HBA_Count> (272)
6

>  <HBD_Count> (272)
2

>  <Num_RotatableBonds> (272)
9

>  <Name> (272)
ACCOLATE (zafirlukast).cdx

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/08041714322D

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

>  <Formula> (273)
C13H18O2

>  <MolWeight> (273)
206.28082

>  <Item Name> (273)
Ibuprofen (Advil)

>  <Catalog Number> (273)
S1638

>  <Synonyms> (273)
Brufen, Nurofen, Motrin

>  <Target> (273)
COX

>  <Form> (273)
Free Base

>  <URL> (273)
http://www.selleckchem.com/products/Ibuprofen(Advil).html

>  <CAS Number> (273)
15687-27-1

>  <ALogP> (273)
3.607

>  <HBA_Count> (273)
1

>  <HBD_Count> (273)
0

>  <Num_RotatableBonds> (273)
4

>  <Name> (273)
ACHES-N-PAIN (ibuprofen).cdx

$$$$
ALBENZA (albendazole).cdx
csChFnd80/08041714322D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (274)
274

>  <Formula> (274)
C12H15N3O2S

>  <MolWeight> (274)
265.3314

>  <Item Name> (274)
Albendazole (Albenza)

>  <Catalog Number> (274)
S1640

>  <Synonyms> (274)
Albenza, Eskazole, Zentel, Andazol

>  <Target> (274)
Microtubule Associated

>  <Form> (274)
Free Base

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

>  <CAS Number> (274)
54965-21-8

>  <ALogP> (274)
3.065

>  <HBA_Count> (274)
3

>  <HBD_Count> (274)
2

>  <Num_RotatableBonds> (274)
5

>  <Name> (274)
ALBENZA (albendazole).cdx

$$$$
ALDOCLOR-250 (chlorothiazide).cdx
csChFnd80/08041714322D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (275)
275

>  <Formula> (275)
C7H6ClN3O4S2

>  <MolWeight> (275)
295.72324

>  <Item Name> (275)
Chlorothiazide

>  <Catalog Number> (275)
S1641

>  <Synonyms> (275)
Diuril, Chlotride

>  <Target> (275)
Others

>  <Form> (275)
Free Base

>  <URL> (275)
http://www.selleckchem.com/products/Chlorothiazide(Diuril).html

>  <CAS Number> (275)
58-94-6

>  <ALogP> (275)
-0.177

>  <HBA_Count> (275)
5

>  <HBD_Count> (275)
2

>  <Num_RotatableBonds> (275)
1

>  <Name> (275)
ALDOCLOR-250 (chlorothiazide).cdx

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/08041714322D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    1.2082    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (276)
276

>  <Formula> (276)
C24H40O4

>  <MolWeight> (276)
392.572

>  <Item Name> (276)
Ursodiol (Actigal Urso)

>  <Catalog Number> (276)
S1643

>  <Synonyms> (276)
Ursodeoxycholic acid, UDCA, Ursosan, Ursofalk, Urso Forte, Udiliv

>  <Target> (276)
Others

>  <Form> (276)
Free Base

>  <URL> (276)
http://www.selleckchem.com/products/Ursodiol(Actigal).html

>  <CAS Number> (276)
128-13-2

>  <ALogP> (276)
4.014

>  <HBA_Count> (276)
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>  <Num_RotatableBonds> (276)
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ACTIGALL (ursodiol).cdx

$$$$
ACTIN-N (nitrofurazone).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (277)
277

>  <Formula> (277)
C6H6N4O4

>  <MolWeight> (277)
198.13624

>  <Item Name> (277)
Nitrofurazone (Nitrofural)

>  <Catalog Number> (277)
S1644

>  <Synonyms> (277)
Nitrofural, Furacilin, ACTIN-N, Otofuran

>  <Target> (277)
Antifection

>  <Form> (277)
Free Base

>  <URL> (277)
http://www.selleckchem.com/products/Nitrofurazone(ACTIN-N).html

>  <CAS Number> (277)
59-87-0

>  <ALogP> (277)
0.223

>  <HBA_Count> (277)
3

>  <HBD_Count> (277)
2

>  <Num_RotatableBonds> (277)
3

>  <Name> (277)
ACTIN-N (nitrofurazone).cdx

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (278)
278

>  <Formula> (278)
C16H14O3

>  <MolWeight> (278)
254.28056

>  <Item Name> (278)
Ketoprofen (Actron)

>  <Catalog Number> (278)
S1645

>  <Synonyms> (278)
Orudis, Oruvail

>  <Target> (278)
COX

>  <Form> (278)
Free Base

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

>  <CAS Number> (278)
22071-15-4

>  <ALogP> (278)
3.361

>  <HBA_Count> (278)
2

>  <HBD_Count> (278)
0

>  <Num_RotatableBonds> (278)
4

>  <Name> (278)
ACTRON (ketoprofen).cdx

$$$$
Adenosine.cdx
csChFnd80/08041714322D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (279)
279

>  <Formula> (279)
C10H13N5O4

>  <MolWeight> (279)
267.24132

>  <Item Name> (279)
Adenosine (Adenocard)

>  <Catalog Number> (279)
S1647

>  <Synonyms> (279)
Adenocard

>  <Target> (279)
Others

>  <Form> (279)
Free Base

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

>  <CAS Number> (279)
58-61-7

>  <ALogP> (279)
-1.881

>  <HBA_Count> (279)
4

>  <HBD_Count> (279)
4

>  <Num_RotatableBonds> (279)
2

>  <Name> (279)
Adenosine.cdx

$$$$
Artemisinin.cdx
csChFnd80/08041714322D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (280)
280

>  <Formula> (280)
C15H22O5

>  <MolWeight> (280)
282.33218

>  <Item Name> (280)
Artemisinin

>  <Catalog Number> (280)
S1282

>  <Synonyms> (280)
Qinghaosu

>  <Target> (280)
Antifection

>  <Form> (280)
Free Base

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

>  <CAS Number> (280)
63968-64-9

>  <ALogP> (280)
1.998

>  <HBA_Count> (280)
5

>  <HBD_Count> (280)
0

>  <Num_RotatableBonds> (280)
0

>  <Name> (280)
Artemisinin.cdx

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/08041714322D

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   11.5718    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3676    5.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0694    6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3243    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  2 15  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 16  1  0  0  0  0
 18 21  2  0  0  0  0
 16 15  1  1  0  0  0
M  END
>  <Mol_ID> (281)
281

>  <Formula> (281)
C16H21N3O2

>  <MolWeight> (281)
287.35684

>  <Item Name> (281)
Zolmitriptan (Zomig)

>  <Catalog Number> (281)
S1649

>  <Synonyms> (281)
Zomig, Zomigon, AscoTopand, Zomigoro

>  <Target> (281)
5-HT Receptor

>  <Form> (281)
Free Base

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

>  <CAS Number> (281)
139264-17-8

>  <ALogP> (281)
2.457

>  <HBA_Count> (281)
2

>  <HBD_Count> (281)
2

>  <Num_RotatableBonds> (281)
5

>  <Name> (281)
ZOMIG (zolmitriptan).cdx

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/08041714322D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3376    4.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    5.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9015    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    1.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6619    2.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4878    3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9644    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0486    2.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 10  5  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (282)
282

>  <Formula> (282)
C10H14N2O5

>  <MolWeight> (282)
242.22856

>  <Item Name> (282)
Telbivudine (Sebivo, Tyzeka)

>  <Catalog Number> (282)
S1651

>  <Synonyms> (282)
N/A

>  <Target> (282)
Reverse Transcriptase

>  <Form> (282)
Free Base

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

>  <CAS Number> (282)
3424-98-4

>  <ALogP> (282)
-1.238

>  <HBA_Count> (282)
3

>  <HBD_Count> (282)
3

>  <Num_RotatableBonds> (282)
2

>  <Name> (282)
TYZEKA (telbivudine).cdx

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/08041714322D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (283)
283

>  <Formula> (283)
C13H12O2

>  <MolWeight> (283)
200.23318

>  <Item Name> (283)
Monobenzone (Benoquin)

>  <Catalog Number> (283)
S1652

>  <Synonyms> (283)
Benoquin

>  <Target> (283)
Tyrosinase

>  <Form> (283)
Free Base

>  <URL> (283)
http://www.selleckchem.com/products/Monobenzone(Benoquin).html

>  <CAS Number> (283)
103-16-2

>  <ALogP> (283)
3.155

>  <HBA_Count> (283)
1

>  <HBD_Count> (283)
1

>  <Num_RotatableBonds> (283)
3

>  <Name> (283)
BENOQUIN (monobenzone).cdx

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/08041714322D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (284)
284

>  <Formula> (284)
C20H28O2

>  <MolWeight> (284)
300.43512

>  <Item Name> (284)
All-trans Retinoic Acid (Tretinoin)

>  <Catalog Number> (284)
S1653

>  <Synonyms> (284)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (284)
Retinoid Receptor

>  <Form> (284)
Free Base

>  <URL> (284)
http://www.selleckchem.com/products/Tretinoin(Aberela).html

>  <CAS Number> (284)
302-79-4

>  <ALogP> (284)
5.551

>  <HBA_Count> (284)
1

>  <HBD_Count> (284)
0

>  <Num_RotatableBonds> (284)
5

>  <Name> (284)
ATRALIN (tretinoin).cdx

$$$$
AZOLID (phenylbutazone).cdx
csChFnd80/08041714322D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.5403    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    3.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    6.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    1.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    6.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8801    1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (285)
285

>  <Formula> (285)
C19H20N2O2

>  <MolWeight> (285)
308.3743

>  <Item Name> (285)
Phenylbutazone (Butazolidin, Butatron)

>  <Catalog Number> (285)
S1654

>  <Synonyms> (285)
Bute, Butazolidin, Butatron

>  <Target> (285)
COX

>  <Form> (285)
Free Base

>  <URL> (285)
http://www.selleckchem.com/products/Phenylbutazone(Butazolidin).html

>  <CAS Number> (285)
50-33-9

>  <ALogP> (285)
3.954

>  <HBA_Count> (285)
2

>  <HBD_Count> (285)
0

>  <Num_RotatableBonds> (285)
5

>  <Name> (285)
AZOLID (phenylbutazone).cdx

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/08041714322D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 14 11  1  0  0  0  0
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 11 10  1  6  0  0  0
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 17 18  2  0  0  0  0
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 29 24  1  0  0  0  0
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M  END
>  <Mol_ID> (286)
286

>  <Formula> (286)
C24H21F2NO3

>  <MolWeight> (286)
409.4252464

>  <Item Name> (286)
Ezetimibe (Zetia)

>  <Catalog Number> (286)
S1655

>  <Synonyms> (286)
Zetia, Ezetrol

>  <Target> (286)
Others

>  <Form> (286)
Free Base

>  <URL> (286)
http://www.selleckchem.com/products/Ezetimibe(Zetia).html

>  <CAS Number> (286)
163222-33-1

>  <ALogP> (286)
4.633

>  <HBA_Count> (286)
1

>  <HBD_Count> (286)
2

>  <Num_RotatableBonds> (286)
6

>  <Name> (286)
EZETIMIBE (ezetimibe).cdx

$$$$
TIKOSYN (dofetilide).cdx
csChFnd80/08041714322D

 29 30  0  0  0  0  0  0  0  0999 V2000
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (287)
287

>  <Formula> (287)
C19H27N3O5S2

>  <MolWeight> (287)
441.56478

>  <Item Name> (287)
Dofetilide (Tikosyn)

>  <Catalog Number> (287)
S1658

>  <Synonyms> (287)
Tikosyn, UK68798

>  <Target> (287)
Potassium Channel

>  <Form> (287)
Free Base

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

>  <CAS Number> (287)
115256-11-6

>  <ALogP> (287)
1.679

>  <HBA_Count> (287)
5

>  <HBD_Count> (287)
2

>  <Num_RotatableBonds> (287)
11

>  <Name> (287)
TIKOSYN (dofetilide).cdx

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/08041714322D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (288)
288

>  <Formula> (288)
C19H21N3O5

>  <MolWeight> (288)
371.38714

>  <Item Name> (288)
Isradipine (Dynacirc)

>  <Catalog Number> (288)
S1662

>  <Synonyms> (288)
DynaCirc, Prescal, PN-200-110, Clivoten, Esradin

>  <Target> (288)
Calcium Channel

>  <Form> (288)
Free Base

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

>  <CAS Number> (288)
75695-93-1

>  <ALogP> (288)
2.168

>  <HBA_Count> (288)
7

>  <HBD_Count> (288)
1

>  <Num_RotatableBonds> (288)
6

>  <Name> (288)
DYNACIRC (isradipine).cdx

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/08041714322D

 23 26  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (289)
289

>  <Formula> (289)
C18H22O2

>  <MolWeight> (289)
270.36608

>  <Item Name> (289)
Estrone

>  <Catalog Number> (289)
S1665

>  <Synonyms> (289)
Oestrone

>  <Target> (289)
Estrogen/progestogen Receptor

>  <Form> (289)
Free Base

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

>  <CAS Number> (289)
53-16-7

>  <ALogP> (289)
3.938

>  <HBA_Count> (289)
1

>  <HBD_Count> (289)
1

>  <Num_RotatableBonds> (289)
0

>  <Name> (289)
ESTROGENIC SUBSTANCE (estrone).cdx

$$$$
ANCOBON (flucytosine).cdx
csChFnd80/08041714322D

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    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (290)
290

>  <Formula> (290)
C4H4FN3O

>  <MolWeight> (290)
129.0924632

>  <Item Name> (290)
Flucytosine (Ancobon)

>  <Catalog Number> (290)
S1666

>  <Synonyms> (290)
5-fluorocytosine, Ancotil

>  <Target> (290)
Antifection

>  <Form> (290)
Free Base

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

>  <CAS Number> (290)
2022-85-7

>  <ALogP> (290)
-1.048

>  <HBA_Count> (290)
2

>  <HBD_Count> (290)
2

>  <Num_RotatableBonds> (290)
0

>  <Name> (290)
ANCOBON (flucytosine).cdx

$$$$
ALREX (loteprednol etabonate).cdx
csChFnd80/08041714322D

 35 38  0  0  0  0  0  0  0  0999 V2000
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    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    5.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114    8.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 14 27  1  1  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (291)
291

>  <Formula> (291)
C24H31ClO7

>  <MolWeight> (291)
466.95174

>  <Item Name> (291)
Loteprednol etabonate

>  <Catalog Number> (291)
S1669

>  <Synonyms> (291)
Alrex, Lotemax

>  <Target> (291)
Glucocorticoid Receptor

>  <Form> (291)
Free Base

>  <URL> (291)
http://www.selleckchem.com/products/Loteprednol-etabonate.html

>  <CAS Number> (291)
82034-46-6

>  <ALogP> (291)
3.865

>  <HBA_Count> (291)
6

>  <HBD_Count> (291)
1

>  <Num_RotatableBonds> (291)
7

>  <Name> (291)
ALREX (loteprednol etabonate).cdx

$$$$
AMINOCAPROIC ACID (aminocaproic acid).cdx
csChFnd80/08041714322D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (292)
292

>  <Formula> (292)
C6H13NO2

>  <MolWeight> (292)
131.17292

>  <Item Name> (292)
£¨6-£©¦Å-Aminocaproic acid

>  <Catalog Number> (292)
S1671

>  <Synonyms> (292)
Amicar, ¦Å-amino caproic acid, ¦Å-Ahx, 6-aminohexanoic acid

>  <Target> (292)
Others

>  <Form> (292)
Free Base

>  <URL> (292)
http://www.selleckchem.com/products/Aminocaproic-acid(Amicar).html

>  <CAS Number> (292)
60-32-2

>  <ALogP> (292)
-2.164

>  <HBA_Count> (292)
1

>  <HBD_Count> (292)
1

>  <Num_RotatableBonds> (292)
5

>  <Name> (292)
AMINOCAPROIC ACID (aminocaproic acid).cdx

$$$$
Pregnenolone.cdx
csChFnd80/08041714322D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (293)
293

>  <Formula> (293)
C21H32O2

>  <MolWeight> (293)
316.47758

>  <Item Name> (293)
Pregnenolone

>  <Catalog Number> (293)
S1914

>  <Synonyms> (293)
N/A

>  <Target> (293)
Estrogen/progestogen Receptor

>  <Form> (293)
Free Base

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

>  <CAS Number> (293)
145-13-1

>  <ALogP> (293)
3.624

>  <HBA_Count> (293)
1

>  <HBD_Count> (293)
1

>  <Num_RotatableBonds> (293)
1

>  <Name> (293)
Pregnenolone.cdx

$$$$
AMINOPHYLLINE (aminophylline).cdx
csChFnd80/08041714322D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.7540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3829    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    7.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    9.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    9.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    8.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    6.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    9.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   10.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    5.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    0.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    2.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    2.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -0.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    2.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -1.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
 10 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  2  0  0  0  0
 20 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (294)
294

>  <Formula> (294)
C16H24N10O4

>  <MolWeight> (294)
420.42636

>  <Item Name> (294)
Aminophylline (Truphylline)

>  <Catalog Number> (294)
S1673

>  <Synonyms> (294)
Somopphyllin, Aminocadol, Phyllocontin

>  <Target> (294)
PDE

>  <Form> (294)
Ethylenediamine

>  <URL> (294)
http://www.selleckchem.com/products/Aminophylline(Truphylline).html

>  <CAS Number> (294)
317-34-0

>  <ALogP> (294)
-2.089

>  <HBA_Count> (294)
6

>  <HBD_Count> (294)
4

>  <Num_RotatableBonds> (294)
1

>  <Name> (294)
AMINOPHYLLINE (aminophylline).cdx

$$$$
Amorolfine Hydrochloride.cdx
csChFnd80/08041714322D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.6289    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.9875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6784    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    3.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0991    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 20 22  1  1  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (295)
295

>  <Formula> (295)
C21H36ClNO

>  <MolWeight> (295)
353.96964

>  <Item Name> (295)
Amorolfine Hydrochloride

>  <Catalog Number> (295)
S1676

>  <Synonyms> (295)
Amorolfin, Curanail, Loceryl, Locetar, Odenil

>  <Target> (295)
Antifection

>  <Form> (295)
Hydrochloride

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

>  <CAS Number> (295)
78613-38-4

>  <ALogP> (295)
5.681

>  <HBA_Count> (295)
1

>  <HBD_Count> (295)
0

>  <Num_RotatableBonds> (295)
6

>  <Name> (295)
Amorolfine Hydrochloride.cdx

$$$$
AMPHICOL (chloramphenicol).cdx
csChFnd80/08041714322D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (296)
296

>  <Formula> (296)
C11H12Cl2N2O5

>  <MolWeight> (296)
323.12938

>  <Item Name> (296)
Chloramphenicol (Chloromycetin)

>  <Catalog Number> (296)
S1677

>  <Synonyms> (296)
Alficetyn, Chlornitromycin, Chloromycetin

>  <Target> (296)
Antifection

>  <Form> (296)
Free Base

>  <URL> (296)
http://www.selleckchem.com/products/Chloramphenicol(Chloromycetin).html

>  <CAS Number> (296)
56-75-7

>  <ALogP> (296)
1.025

>  <HBA_Count> (296)
1

>  <HBD_Count> (296)
3

>  <Num_RotatableBonds> (296)
6

>  <Name> (296)
AMPHICOL (chloramphenicol).cdx

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (297)
297

>  <Formula> (297)
C10H20N2S4

>  <MolWeight> (297)
296.5392

>  <Item Name> (297)
Disulfiram (Antabuse)

>  <Catalog Number> (297)
S1680

>  <Synonyms> (297)
Antabuse, Antabus

>  <Target> (297)
Dehydrogenase

>  <Form> (297)
Free Base

>  <URL> (297)
http://www.selleckchem.com/products/Disulfiram(Antabuse).html

>  <CAS Number> (297)
97-77-8

>  <ALogP> (297)
5.6

>  <HBA_Count> (297)
0

>  <HBD_Count> (297)
0

>  <Num_RotatableBonds> (297)
9

>  <Name> (297)
ANTABUSE (disulfiram).cdx

$$$$
APRISO (mesalamine).cdx
csChFnd80/08041714322D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (298)
298

>  <Formula> (298)
C7H7NO3

>  <MolWeight> (298)
153.13538

>  <Item Name> (298)
Mesalamine (Lialda)

>  <Catalog Number> (298)
S1681

>  <Synonyms> (298)
Apriso, 5-aminosalicylic acid, Mesalazine, Asacol, Pentasa, Canasa

>  <Target> (298)
I¦ÊB/IKK

>  <Form> (298)
Free Base

>  <URL> (298)
http://www.selleckchem.com/products/Mesalamine(Lialda).html

>  <CAS Number> (298)
89-57-6

>  <ALogP> (298)
0.471

>  <HBA_Count> (298)
1

>  <HBD_Count> (298)
2

>  <Num_RotatableBonds> (298)
1

>  <Name> (298)
APRISO (mesalamine).cdx

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (299)
299

>  <Formula> (299)
C20H30BrNO3

>  <MolWeight> (299)
412.3611

>  <Item Name> (299)
Ipratropium bromide

>  <Catalog Number> (299)
S1683

>  <Synonyms> (299)
Atrovent, Apovent, Aerovent

>  <Target> (299)
AChR

>  <Form> (299)
Bromide

>  <URL> (299)
http://www.selleckchem.com/products/Ipratropium-bromide.html

>  <CAS Number> (299)
22254-24-6

>  <ALogP> (299)
-1.326

>  <HBA_Count> (299)
2

>  <HBD_Count> (299)
1

>  <Num_RotatableBonds> (299)
6

>  <Name> (299)
ATROVENT HFA (ipratropium bromide).cdx

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (300)
300

>  <Formula> (300)
C28H37FO7

>  <MolWeight> (300)
504.5875832

>  <Item Name> (300)
Betamethasone Dipropionate (Diprolene)

>  <Catalog Number> (300)
S1688

>  <Synonyms> (300)
Diprospan, Diprolene, Diprosone, Diprolene AF

>  <Target> (300)
Glucocorticoid Receptor

>  <Form> (300)
Free Base

>  <URL> (300)
http://www.selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

>  <CAS Number> (300)
5593-20-4

>  <ALogP> (300)
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1

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8

>  <Name> (300)
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (301)
301

>  <Formula> (301)
C22H28O5

>  <MolWeight> (301)
372.45472

>  <Item Name> (301)
Betapar (Meprednisone)

>  <Catalog Number> (301)
S1689

>  <Synonyms> (301)
Betanisona

>  <Target> (301)
Glucocorticoid Receptor

>  <Form> (301)
Free Base

>  <URL> (301)
http://www.selleckchem.com/products/Betapar(Meprednisone).html

>  <CAS Number> (301)
1247-42-3

>  <ALogP> (301)
1.536

>  <HBA_Count> (301)
3

>  <HBD_Count> (301)
1

>  <Num_RotatableBonds> (301)
2

>  <Name> (301)
BETAPAR (meprednisone).cdx

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (302)
302

>  <Formula> (302)
C27H37FO6

>  <MolWeight> (302)
476.5774832

>  <Item Name> (302)
Betamethasone valerate (Betnovate)

>  <Catalog Number> (302)
S1690

>  <Synonyms> (302)
Betnovate, Celestone, Betaderm, Luxiq

>  <Target> (302)
Glucocorticoid Receptor

>  <Form> (302)
Free Base

>  <URL> (302)
http://www.selleckchem.com/products/Betamethasone-valerate(Betnovate).html

>  <CAS Number> (302)
2152-44-5

>  <ALogP> (302)
3.666

>  <HBA_Count> (302)
4

>  <HBD_Count> (302)
2

>  <Num_RotatableBonds> (302)
7

>  <Name> (302)
BETATREX (betamethasone valerate).cdx

$$$$
BILTRICIDE (praziquantel).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (303)
303

>  <Formula> (303)
C19H24N2O2

>  <MolWeight> (303)
312.40606

>  <Item Name> (303)
Praziquantel (Biltricide)

>  <Catalog Number> (303)
S1691

>  <Synonyms> (303)
Droncit

>  <Target> (303)
Antifection

>  <Form> (303)
Free Base

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

>  <CAS Number> (303)
55268-74-1

>  <ALogP> (303)
2.477

>  <HBA_Count> (303)
2

>  <HBD_Count> (303)
0

>  <Num_RotatableBonds> (303)
1

>  <Name> (303)
BILTRICIDE (praziquantel).cdx

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (304)
304

>  <Formula> (304)
C6H14O6S2

>  <MolWeight> (304)
246.30176

>  <Item Name> (304)
Busulfan (Myleran, Busulfex)

>  <Catalog Number> (304)
S1692

>  <Synonyms> (304)
Myleran, Busulfex

>  <Target> (304)
NULL

>  <Form> (304)
Free Base

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

>  <CAS Number> (304)
55-98-1

>  <ALogP> (304)
-0.289

>  <HBA_Count> (304)
2

>  <HBD_Count> (304)
0

>  <Num_RotatableBonds> (304)
7

>  <Name> (304)
BUSULFEX (busulfan).cdx

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (305)
305

>  <Formula> (305)
C9H11F2N3O4

>  <MolWeight> (305)
263.1981464

>  <Item Name> (305)
Gemcitabine (Gemzar)

>  <Catalog Number> (305)
S1714

>  <Synonyms> (305)
Gemzar

>  <Target> (305)
Autophagy,DNA/RNA Synthesis

>  <Form> (305)
Free Base

>  <URL> (305)
http://www.selleckchem.com/products/Gemcitabine(Gemzar).html

>  <CAS Number> (305)
95058-81-4

>  <ALogP> (305)
-1.394

>  <HBA_Count> (305)
3

>  <HBD_Count> (305)
3

>  <Num_RotatableBonds> (305)
2

>  <Name> (305)
GEMCITABINE (gemcitabine).cdx

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/08041714322D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (306)
306

>  <Formula> (306)
C15H12N2O

>  <MolWeight> (306)
236.26858

>  <Item Name> (306)
Carbamazepine (Carbatrol)

>  <Catalog Number> (306)
S1693

>  <Synonyms> (306)
Equetro, Tegretol, Biston

>  <Target> (306)
Autophagy,Sodium Channel

>  <Form> (306)
Free Base

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

>  <CAS Number> (306)
298-46-4

>  <ALogP> (306)
2.679

>  <HBA_Count> (306)
1

>  <HBD_Count> (306)
1

>  <Num_RotatableBonds> (306)
0

>  <Name> (306)
CARBAMAZEPINE (carbamazepine).cdx

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/08041714322D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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 14 24  1  1  0  0  0
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 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (307)
307

>  <Formula> (307)
C21H30O5

>  <MolWeight> (307)
362.4599

>  <Item Name> (307)
Hydrocortisone (Cortisol)

>  <Catalog Number> (307)
S1696

>  <Synonyms> (307)
Cortisol

>  <Target> (307)
Glucocorticoid Receptor

>  <Form> (307)
Free Base

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

>  <CAS Number> (307)
50-23-7

>  <ALogP> (307)
1.283

>  <HBA_Count> (307)
2

>  <HBD_Count> (307)
2

>  <Num_RotatableBonds> (307)
2

>  <Name> (307)
CETACORT (hydrocortisone).cdx

$$$$
DESOWEN (desonide).cdx
csChFnd80/08041714322D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (308)
308

>  <Formula> (308)
C24H32O6

>  <MolWeight> (308)
416.50728

>  <Item Name> (308)
Desonide

>  <Catalog Number> (308)
S1701

>  <Synonyms> (308)
Locapred, Topifug, Tridesilon

>  <Target> (308)
Glucocorticoid Receptor

>  <Form> (308)
Free Base

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

>  <CAS Number> (308)
638-94-8

>  <ALogP> (308)
1.028

>  <HBA_Count> (308)
4

>  <HBD_Count> (308)
2

>  <Num_RotatableBonds> (308)
2

>  <Name> (308)
DESOWEN (desonide).cdx

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/08041714322D

 17 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (309)
309

>  <Formula> (309)
C10H12N4O3

>  <MolWeight> (309)
236.22728

>  <Item Name> (309)
Didanosine (Videx)

>  <Catalog Number> (309)
S1702

>  <Synonyms> (309)
Videx EC

>  <Target> (309)
NULL

>  <Form> (309)
Free Base

>  <URL> (309)
http://www.selleckchem.com/products/Didanosine(Videx).html

>  <CAS Number> (309)
69655-05-6

>  <ALogP> (309)
-0.844

>  <HBA_Count> (309)
4

>  <HBD_Count> (309)
2

>  <Num_RotatableBonds> (309)
2

>  <Name> (309)
DIDANOSINE (didanosine).cdx

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/08041714322D

 21 18  0  0  0  0  0  0  0  0999 V2000
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    4.1976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (310)
310

>  <Formula> (310)
C16H31NaO4

>  <MolWeight> (310)
310.40471

>  <Item Name> (310)
Divalproex sodium

>  <Catalog Number> (310)
S1703

>  <Synonyms> (310)
Depakote, Epival

>  <Target> (310)
HDAC

>  <Form> (310)
Sodium Salt

>  <URL> (310)
http://www.selleckchem.com/products/Divalproex-sodium.html

>  <CAS Number> (310)
76584-70-8

>  <ALogP> (310)
4.025

>  <HBA_Count> (310)
1

>  <HBD_Count> (310)
0

>  <Num_RotatableBonds> (310)
10

>  <Name> (310)
DIVALPROEX (divalproex sodium).cdx

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/08041714322D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 10 19  1  6  0  0  0
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 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (311)
311

>  <Formula> (311)
C21H30O2

>  <MolWeight> (311)
314.4617

>  <Item Name> (311)
Progesterone (Prometrium)

>  <Catalog Number> (311)
S1705

>  <Synonyms> (311)
Prometrium, Agolutin, Corlutin

>  <Target> (311)
Estrogen/progestogen Receptor

>  <Form> (311)
Free Base

>  <URL> (311)
http://www.selleckchem.com/products/Progesterone(Prometrium).html

>  <CAS Number> (311)
57-83-0

>  <ALogP> (311)
3.86

>  <HBA_Count> (311)
2

>  <HBD_Count> (311)
0

>  <Num_RotatableBonds> (311)
1

>  <Name> (311)
ENDOMETRIN (progesterone).cdx

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/08041714322D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  5  1  6  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (312)
312

>  <Formula> (312)
C8H11N3O3S

>  <MolWeight> (312)
229.25624

>  <Item Name> (312)
Lamivudine (Epivir)

>  <Catalog Number> (312)
S1706

>  <Synonyms> (312)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV

>  <Target> (312)
Reverse Transcriptase

>  <Form> (312)
Free Base

>  <URL> (312)
http://www.selleckchem.com/products/Lamivudine(Epivir).html

>  <CAS Number> (312)
134678-17-4

>  <ALogP> (312)
-0.59

>  <HBA_Count> (312)
3

>  <HBD_Count> (312)
2

>  <Num_RotatableBonds> (312)
2

>  <Name> (312)
EPIVIR (lamivudine).cdx

$$$$
ESIDRIX (hydrochlorothiazide).cdx
csChFnd80/08041714322D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.0100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.2149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
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 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
M  END
>  <Mol_ID> (313)
313

>  <Formula> (313)
C7H8ClN3O4S2

>  <MolWeight> (313)
297.73912

>  <Item Name> (313)
Hydrochlorothiazide

>  <Catalog Number> (313)
S1708

>  <Synonyms> (313)
Aquazide H,Carozide,Diaqua,Esidrix,Ezide,HydroPar,HydroDIURIL,Hydrocot,Hydrokraft,Loqua,Oretic

>  <Target> (313)
Others

>  <Form> (313)
Free Base

>  <URL> (313)
http://www.selleckchem.com/products/Hydrochlorothiazide.html

>  <CAS Number> (313)
58-93-5

>  <ALogP> (313)
-0.28

>  <HBA_Count> (313)
4

>  <HBD_Count> (313)
3

>  <Num_RotatableBonds> (313)
1

>  <Name> (313)
ESIDRIX (hydrochlorothiazide).cdx

$$$$
estradiol.cdx
csChFnd80/08041714322D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
M  END
>  <Mol_ID> (314)
314

>  <Formula> (314)
C18H24O2

>  <MolWeight> (314)
272.38196

>  <Item Name> (314)
Estradiol

>  <Catalog Number> (314)
S1709

>  <Synonyms> (314)
17¦Â-estradiol, oestradiol, 17¦Â-Oestradiol, ¦Â-Estradiol

>  <Target> (314)
Estrogen/progestogen Receptor

>  <Form> (314)
Free Base

>  <URL> (314)
http://www.selleckchem.com/products/Estradiol.html

>  <CAS Number> (314)
50-28-2

>  <ALogP> (314)
3.838

>  <HBA_Count> (314)
0

>  <HBD_Count> (314)
2

>  <Num_RotatableBonds> (314)
0

>  <Name> (314)
estradiol.cdx

$$$$
EXJADE (deferasirox).cdx
csChFnd80/08041714322D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9165    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5260    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2409    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (315)
315

>  <Formula> (315)
C21H15N3O4

>  <MolWeight> (315)
373.3615

>  <Item Name> (315)
Deferasirox (Exjade)

>  <Catalog Number> (315)
S1712

>  <Synonyms> (315)
Exjade, ICL-670, ICL-670A, CGP-72670

>  <Target> (315)
P450 (e.g. CYP17)

>  <Form> (315)
Free Base

>  <URL> (315)
http://www.selleckchem.com/products/Deferasirox(Exjade).html

>  <CAS Number> (315)
201530-41-8

>  <ALogP> (315)
4.063

>  <HBA_Count> (315)
3

>  <HBD_Count> (315)
2

>  <Num_RotatableBonds> (315)
4

>  <Name> (315)
EXJADE (deferasirox).cdx

$$$$
FELDENE (piroxicam).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (316)
316

>  <Formula> (316)
C15H13N3O4S

>  <MolWeight> (316)
331.34642

>  <Item Name> (316)
Piroxicam (Feldene)

>  <Catalog Number> (316)
S1713

>  <Synonyms> (316)
Roxam

>  <Target> (316)
COX

>  <Form> (316)
Free Base

>  <URL> (316)
http://www.selleckchem.com/products/Piroxicam(Feldene).html

>  <CAS Number> (316)
36322-90-4

>  <ALogP> (316)
0.501

>  <HBA_Count> (316)
4

>  <HBD_Count> (316)
2

>  <Num_RotatableBonds> (316)
2

>  <Name> (316)
FELDENE (piroxicam).cdx

$$$$
GLIPIZIDE (glipizide).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (317)
317

>  <Formula> (317)
C21H27N5O4S

>  <MolWeight> (317)
445.53518

>  <Item Name> (317)
Glipizide (Glucotrol)

>  <Catalog Number> (317)
S1715

>  <Synonyms> (317)
Glucotrol XL

>  <Target> (317)
Others

>  <Form> (317)
Free Base

>  <URL> (317)
http://www.selleckchem.com/products/Glipizide(Glucotrol).html

>  <CAS Number> (317)
29094-61-9

>  <ALogP> (317)
1.902

>  <HBA_Count> (317)
6

>  <HBD_Count> (317)
3

>  <Num_RotatableBonds> (317)
7

>  <Name> (317)
GLIPIZIDE (glipizide).cdx

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (318)
318

>  <Formula> (318)
C23H28ClN3O5S

>  <MolWeight> (318)
494.00352

>  <Item Name> (318)
Glyburide (Glibenclamide)

>  <Catalog Number> (318)
S1716

>  <Synonyms> (318)
Glibenclamide, Glycron, Glynase, Micronase, Daonil, Semi-Daonil, Euglucon, Delmide

>  <Target> (318)
Potassium Channel

>  <Form> (318)
Free Base

>  <URL> (318)
http://www.selleckchem.com/products/Glyburide(Diabeta).html

>  <CAS Number> (318)
10238-21-8

>  <ALogP> (318)
4.14

>  <HBA_Count> (318)
5

>  <HBD_Count> (318)
3

>  <Num_RotatableBonds> (318)
8

>  <Name> (318)
GLYBURIDE (glyburide).cdx

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (319)
319

>  <Formula> (319)
C20H32N5O8P

>  <MolWeight> (319)
501.470541

>  <Item Name> (319)
Adefovir Dipivoxil (Preveon, Hepsera)

>  <Catalog Number> (319)
S1718

>  <Synonyms> (319)
Bis-POM PMEA, Preveon, Hepsera

>  <Target> (319)
Reverse Transcriptase

>  <Form> (319)
Free Base

>  <URL> (319)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

>  <CAS Number> (319)
142340-99-6

>  <ALogP> (319)
1.666

>  <HBA_Count> (319)
10

>  <HBD_Count> (319)
1

>  <Num_RotatableBonds> (319)
15

>  <Name> (319)
HEPSERA (adefovir dipivoxil).cdx

$$$$
HIVID (zalcitabine).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (320)
320

>  <Formula> (320)
C9H13N3O3

>  <MolWeight> (320)
211.21782

>  <Item Name> (320)
Zalcitabine

>  <Catalog Number> (320)
S1719

>  <Synonyms> (320)
Hivid, Dideoxycytidine

>  <Target> (320)
Reverse Transcriptase

>  <Form> (320)
Free Base

>  <URL> (320)
http://www.selleckchem.com/products/Zalcitabine.html

>  <CAS Number> (320)
7481-89-2

>  <ALogP> (320)
-0.991

>  <HBA_Count> (320)
3

>  <HBD_Count> (320)
2

>  <Num_RotatableBonds> (320)
2

>  <Name> (320)
HIVID (zalcitabine).cdx

$$$$
IMURAN (azathioprine).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (321)
321

>  <Formula> (321)
C9H7N7O2S

>  <MolWeight> (321)
277.26258

>  <Item Name> (321)
Azathioprine (Azasan, Imuran)

>  <Catalog Number> (321)
S1721

>  <Synonyms> (321)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084

>  <Target> (321)
Rho

>  <Form> (321)
Free Base

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

>  <CAS Number> (321)
446-86-6

>  <ALogP> (321)
1.071

>  <HBA_Count> (321)
4

>  <HBD_Count> (321)
1

>  <Num_RotatableBonds> (321)
3

>  <Name> (321)
IMURAN (azathioprine).cdx

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/08041714322D

 25 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (322)
322

>  <Formula> (322)
C19H16ClNO4

>  <MolWeight> (322)
357.78764

>  <Item Name> (322)
Indomethacin (Indocid, Indocin)

>  <Catalog Number> (322)
S1723

>  <Synonyms> (322)
Indomethacin, Indochron E-R, Indocin-SR, Indocid, Indocin

>  <Target> (322)
COX

>  <Form> (322)
Free Base

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

>  <CAS Number> (322)
53-86-1

>  <ALogP> (322)
4.235

>  <HBA_Count> (322)
3

>  <HBD_Count> (322)
0

>  <Num_RotatableBonds> (322)
4

>  <Name> (322)
INDOCIN (indomethacin).cdx

$$$$
Levonorgestrel.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (323)
323

>  <Formula> (323)
C21H28O2

>  <MolWeight> (323)
312.44582

>  <Item Name> (323)
Levonorgestrel (Levonelle)

>  <Catalog Number> (323)
S1727

>  <Synonyms> (323)
Levonelle, D-Norgestrel, Levonova

>  <Target> (323)
Estrogen/progestogen Receptor

>  <Form> (323)
Free Base

>  <URL> (323)
http://www.selleckchem.com/products/Levonorgestrel(Levonelle).html

>  <CAS Number> (323)
797-63-7

>  <ALogP> (323)
4.771

>  <HBA_Count> (323)
1

>  <HBD_Count> (323)
0

>  <Num_RotatableBonds> (323)
1

>  <Name> (323)
Levonorgestrel.cdx

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (324)
324

>  <Formula> (324)
C15H22O3

>  <MolWeight> (324)
250.33338

>  <Item Name> (324)
Gemfibrozil (Lopid)

>  <Catalog Number> (324)
S1729

>  <Synonyms> (324)
Gemcor, Lopid, Jezil, Gen-Fibro

>  <Target> (324)
PPAR

>  <Form> (324)
Free Base

>  <URL> (324)
http://www.selleckchem.com/products/Gemfibrozil(Lopid).html

>  <CAS Number> (324)
25812-30-0

>  <ALogP> (324)
4.172

>  <HBA_Count> (324)
2

>  <HBD_Count> (324)
0

>  <Num_RotatableBonds> (324)
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>  <Name> (324)
LOPID (gemfibrozil).cdx

$$$$
LOZOL (indapamide).cdx
csChFnd80/08041714322D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <Mol_ID> (325)
325

>  <Formula> (325)
C16H16ClN3O3S

>  <MolWeight> (325)
365.83454

>  <Item Name> (325)
Indapamide (Lozol)

>  <Catalog Number> (325)
S1730

>  <Synonyms> (325)
Arifon, Fludex, Noranat, Veroxil, Tertensif

>  <Target> (325)
Others

>  <Form> (325)
Free Base

>  <URL> (325)
http://www.selleckchem.com/products/Indapamide(Lozol).html

>  <CAS Number> (325)
26807-65-8

>  <ALogP> (325)
2.664

>  <HBA_Count> (325)
3

>  <HBD_Count> (325)
2

>  <Num_RotatableBonds> (325)
3

>  <Name> (325)
LOZOL (indapamide).cdx

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/08041714322D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
M  END
>  <Mol_ID> (326)
326

>  <Formula> (326)
C22H30O5

>  <MolWeight> (326)
374.4706

>  <Item Name> (326)
Methylprednisolone

>  <Catalog Number> (326)
S1733

>  <Synonyms> (326)
Medrol, Solu-Medrol, Medrone

>  <Target> (326)
Glucocorticoid Receptor

>  <Form> (326)
Free Base

>  <URL> (326)
http://www.selleckchem.com/products/Methylprednisolone.html

>  <CAS Number> (326)
83-43-2

>  <ALogP> (326)
1.512

>  <HBA_Count> (326)
2

>  <HBD_Count> (326)
2

>  <Num_RotatableBonds> (326)
2

>  <Name> (326)
MEDROL (methylprednisolone).cdx

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/08041714322D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8652    4.0124    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> (327)
327

>  <Formula> (327)
C14H13N3O4S2

>  <MolWeight> (327)
351.40072

>  <Item Name> (327)
Meloxicam (Mobic)

>  <Catalog Number> (327)
S1734

>  <Synonyms> (327)
Metacam, Parocin

>  <Target> (327)
COX

>  <Form> (327)
Free Base

>  <URL> (327)
http://www.selleckchem.com/products/Meloxicam(Mobic).html

>  <CAS Number> (327)
71125-38-7

>  <ALogP> (327)
0.255

>  <HBA_Count> (327)
4

>  <HBD_Count> (327)
2

>  <Num_RotatableBonds> (327)
2

>  <Name> (327)
MELOXICAM (meloxicam).cdx

$$$$
Mesna.cdx
csChFnd80/08041714322D

  8  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (328)
328

>  <Formula> (328)
C2H5NaO3S2

>  <MolWeight> (328)
164.17907

>  <Item Name> (328)
Mesna (Uromitexan, Mesnex)

>  <Catalog Number> (328)
S1735

>  <Synonyms> (328)
Uromitexan, Mesnex

>  <Target> (328)
Others

>  <Form> (328)
Sodium Salt

>  <URL> (328)
http://www.selleckchem.com/products/Mesna(Uromitexan).html

>  <CAS Number> (328)
19767-45-4

>  <ALogP> (328)
-2.227

>  <HBA_Count> (328)
0

>  <HBD_Count> (328)
0

>  <Num_RotatableBonds> (328)
2

>  <Name> (328)
Mesna.cdx

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/08041714322D

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    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.6458    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (329)
329

>  <Formula> (329)
C11H15NO5

>  <MolWeight> (329)
241.2405

>  <Item Name> (329)
Methocarbamol (Robaxin)

>  <Catalog Number> (329)
S1736

>  <Synonyms> (329)
Robaxin

>  <Target> (329)
Carbonic Anhydrase

>  <Form> (329)
Free Base

>  <URL> (329)
http://www.selleckchem.com/products/Methocarbamol(Robaxin).html

>  <CAS Number> (329)
532-03-6

>  <ALogP> (329)
0.916

>  <HBA_Count> (329)
4

>  <HBD_Count> (329)
2

>  <Num_RotatableBonds> (329)
7

>  <Name> (329)
METHOCARBAMOL (methocarbamol).cdx

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/08041714322D

 39 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (330)
330

>  <Formula> (330)
C33H30N4O2

>  <MolWeight> (330)
514.6169

>  <Item Name> (330)
Telmisartan (Micardis)

>  <Catalog Number> (330)
S1738

>  <Synonyms> (330)
Targit

>  <Target> (330)
RAAS

>  <Form> (330)
Free Base

>  <URL> (330)
http://www.selleckchem.com/products/Telmisartan(Micardis).html

>  <CAS Number> (330)
144701-48-4

>  <ALogP> (330)
7.799

>  <HBA_Count> (330)
3

>  <HBD_Count> (330)
0

>  <Num_RotatableBonds> (330)
7

>  <Name> (330)
MICARDIS (telmisartan).cdx

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (331)
331

>  <Formula> (331)
C10H7N3S

>  <MolWeight> (331)
201.24768

>  <Item Name> (331)
Thiabendazole

>  <Catalog Number> (331)
S1739

>  <Synonyms> (331)
Mintezol, Equizole

>  <Target> (331)
P450 (e.g. CYP17)

>  <Form> (331)
Free Base

>  <URL> (331)
http://www.selleckchem.com/products/Thiabendazole.html

>  <CAS Number> (331)
148-79-8

>  <ALogP> (331)
2.154

>  <HBA_Count> (331)
2

>  <HBD_Count> (331)
1

>  <Num_RotatableBonds> (331)
1

>  <Name> (331)
MINTEZOL (thiabendazole).cdx

$$$$
MUCINEX (guaifenesin).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (332)
332

>  <Formula> (332)
C10H14O4

>  <MolWeight> (332)
198.21576

>  <Item Name> (332)
Guaifenesin (Guaiphenesin)

>  <Catalog Number> (332)
S1740

>  <Synonyms> (332)
Guaiphenesin, Glyceryl guaiacolate

>  <Target> (332)
Others

>  <Form> (332)
Free Base

>  <URL> (332)
http://www.selleckchem.com/products/Guaifenesin(Guaiphenesin).html

>  <CAS Number> (332)
93-14-1

>  <ALogP> (332)
0.747

>  <HBA_Count> (332)
2

>  <HBD_Count> (332)
2

>  <Num_RotatableBonds> (332)
5

>  <Name> (332)
MUCINEX (guaifenesin).cdx

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (333)
333

>  <Formula> (333)
C15H14N4O

>  <MolWeight> (333)
266.29786

>  <Item Name> (333)
Nevirapine (Viramune)

>  <Catalog Number> (333)
S1742

>  <Synonyms> (333)
Viramune, BI-RG 587

>  <Target> (333)
Reverse Transcriptase

>  <Form> (333)
Free Base

>  <URL> (333)
http://www.selleckchem.com/products/Nevirapine(Viramune).html

>  <CAS Number> (333)
129618-40-2

>  <ALogP> (333)
2.293

>  <HBA_Count> (333)
3

>  <HBD_Count> (333)
1

>  <Num_RotatableBonds> (333)
1

>  <Name> (333)
NEVIRAPINE (nevirapine).cdx

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (334)
334

>  <Formula> (334)
C21H26N2O7

>  <MolWeight> (334)
418.44034

>  <Item Name> (334)
Nimodipine (Nimotop)

>  <Catalog Number> (334)
S1747

>  <Synonyms> (334)
Nimotop

>  <Target> (334)
Autophagy,Calcium Channel

>  <Form> (334)
Free Base

>  <URL> (334)
http://www.selleckchem.com/products/Nimodipine(Nimotop).html

>  <CAS Number> (334)
66085-59-4

>  <ALogP> (334)
2.361

>  <HBA_Count> (334)
5

>  <HBD_Count> (334)
1

>  <Num_RotatableBonds> (334)
10

>  <Name> (334)
NIMOTOP (nimodipine).cdx

$$$$
OXYTROL (oxybutynin).cdx
csChFnd80/08041714322D

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   10.8855    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    3.4896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3020    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0926    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5098    3.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3050    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  8 12  1  0  0  0  0
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 15  9  1  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (335)
335

>  <Formula> (335)
C22H31NO3

>  <MolWeight> (335)
357.48644

>  <Item Name> (335)
Oxybutynin (Ditropan)

>  <Catalog Number> (335)
S1754

>  <Synonyms> (335)
Ditropan, Lyrinel XL, Oxytrol

>  <Target> (335)
AChR

>  <Form> (335)
Free Base

>  <URL> (335)
http://www.selleckchem.com/products/Oxybutynin(Ditropan).html

>  <CAS Number> (335)
5633-20-5

>  <ALogP> (335)
4.646

>  <HBA_Count> (335)
2

>  <HBD_Count> (335)
0

>  <Num_RotatableBonds> (335)
10

>  <Name> (335)
OXYTROL (oxybutynin).cdx

$$$$
Pitavastatin calcium.cdx
csChFnd80/08041714322D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0421   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9511    0.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (336)
336

>  <Formula> (336)
C50H46CaF2N2O8

>  <MolWeight> (336)
880.9836464

>  <Item Name> (336)
Pitavastatin calcium (Livalo)

>  <Catalog Number> (336)
S1759

>  <Synonyms> (336)
Livalo

>  <Target> (336)
HMG-CoA Reductase

>  <Form> (336)
Calcium salt

>  <URL> (336)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

>  <CAS Number> (336)
147526-32-7

>  <ALogP> (336)
4.96

>  <HBA_Count> (336)
2

>  <HBD_Count> (336)
4

>  <Num_RotatableBonds> (336)
16

>  <Name> (336)
Pitavastatin calcium.cdx

$$$$
PYRAZINAMIDE (pyrazinamide).cdx
csChFnd80/08041714322D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (337)
337

>  <Formula> (337)
C5H5N3O

>  <MolWeight> (337)
123.1127

>  <Item Name> (337)
Pyrazinamide (Pyrazinoic acid amide)

>  <Catalog Number> (337)
S1762

>  <Synonyms> (337)
Pezetamid, Pyrafat, Zinamide, Tebrazid, Pyrafat

>  <Target> (337)
Antifection

>  <Form> (337)
Free Base

>  <URL> (337)
http://www.selleckchem.com/products/Pyrazinamide(Pyrazinoic-acid-amide).html

>  <CAS Number> (337)
98-96-4

>  <ALogP> (337)
-1.041

>  <HBA_Count> (337)
3

>  <HBD_Count> (337)
1

>  <Num_RotatableBonds> (337)
1

>  <Name> (337)
PYRAZINAMIDE (pyrazinamide).cdx

$$$$
QUETIAPINE FUMARATE (quetiapine fumarate).cdx
csChFnd80/08041714322D

 62 67  0  0  0  0  0  0  0  0999 V2000
    9.8895    4.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3120    0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    3.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303   -1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997   -0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292    2.1701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0269    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283    2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4271    3.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246    3.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5196    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208    3.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6109    3.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3511    4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7470    4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4872    5.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 40  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 44  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
>  <Mol_ID> (338)
338

>  <Formula> (338)
C46H54N6O8S2

>  <MolWeight> (338)
883.08636

>  <Item Name> (338)
Quetiapine fumarate (Seroquel)

>  <Catalog Number> (338)
S1763

>  <Synonyms> (338)
ICI-204636, ZD 5077, ZM 204636, Seroquel XR

>  <Target> (338)
Dopamine Receptor

>  <Form> (338)
Fumarate

>  <URL> (338)
http://www.selleckchem.com/products/Quetiapine-fumarate(Seroquel).html

>  <CAS Number> (338)
111974-72-2

>  <ALogP> (338)
-0.718

>  <HBA_Count> (338)
6

>  <HBD_Count> (338)
2

>  <Num_RotatableBonds> (338)
14

>  <Name> (338)
QUETIAPINE FUMARATE (quetiapine fumarate).cdx

$$$$
SPECTRACEF (cefditoren pivoxil).cdx
csChFnd80/08041714322D

 42 45  0  0  0  0  0  0  0  0999 V2000
    9.6186    4.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6186    3.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8311    2.3817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8311    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560    2.3817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4684    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4684    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    3.0817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5470    1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9394    0.8659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5088    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    5.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8735    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6186    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8311    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6229    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2475    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4558    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6640    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6640    5.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0804    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    8.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0847    7.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    4.4786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    2.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  8  2  0  0  0  0
 11 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  1  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 12 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <Mol_ID> (339)
339

>  <Formula> (339)
C25H28N6O7S3

>  <MolWeight> (339)
620.72082

>  <Item Name> (339)
Cefditoren pivoxil

>  <Catalog Number> (339)
S1768

>  <Synonyms> (339)
Spectracef , Meiact

>  <Target> (339)
5-alpha Reductase

>  <Form> (339)
Free Base

>  <URL> (339)
http://www.selleckchem.com/products/Cefditoren-pivoxil.html

>  <CAS Number> (339)
117467-28-4

>  <ALogP> (339)
1.926

>  <HBA_Count> (339)
10

>  <HBD_Count> (339)
2

>  <Num_RotatableBonds> (339)
12

>  <Name> (339)
SPECTRACEF (cefditoren pivoxil).cdx

$$$$
NEXIUM (esomeprazole magnesium).cdx
csChFnd80/08041714322D

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8016    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123    2.7117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    4.6735    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.6818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    6.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    5.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    8.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    8.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    5.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    9.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9166    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    7.4412    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
   12.5001    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    6.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3538    9.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    7.5694    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.2844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868   12.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868   12.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731    6.2454    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
 25 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (340)
340

>  <Formula> (340)
C34H36MgN6O6S2

>  <MolWeight> (340)
713.12124

>  <Item Name> (340)
Esomeprazole magnesium

>  <Catalog Number> (340)
S1743

>  <Synonyms> (340)
N/A

>  <Target> (340)
Proton Pump

>  <Form> (340)
Magnesium salt

>  <URL> (340)
http://www.selleckchem.com/products/Esomeprazole-magnesium(Nexium).html

>  <CAS Number> (340)
161973-10-0

>  <ALogP> (340)
6.1

>  <HBA_Count> (340)
10

>  <HBD_Count> (340)
0

>  <Num_RotatableBonds> (340)
10

>  <Name> (340)
NEXIUM (esomeprazole magnesium).cdx

$$$$
SULFADIAZINE (sulfadiazine).cdx
csChFnd80/08041714322D

 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
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341

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C10H10N4O2S

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Sulfadiazine

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S1770

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Adiazin, Adiazine, Debenal, Liquadiazine

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Antifection

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Free Base

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

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68-35-9

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0.313

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SULFADIAZINE (sulfadiazine).cdx

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (342)
342

>  <Formula> (342)
C18H18ClNS

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315.86022

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Chlorprothixene

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S1771

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Cloxan, Taractan, Truxal

>  <Target> (342)
Dopamine Receptor

>  <Form> (342)
Free Base

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

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113-59-7

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5.123

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0

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0

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TARACTAN (chlorprothixene).cdx

$$$$
TERRAMYCIN (oxytetracycline).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (343)
343

>  <Formula> (343)
C22H24N2O9

>  <MolWeight> (343)
460.43396

>  <Item Name> (343)
Oxytetracycline (Terramycin)

>  <Catalog Number> (343)
S1773

>  <Synonyms> (343)
Terramycin, Liquamycin

>  <Target> (343)
NULL

>  <Form> (343)
Free Base

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http://www.selleckchem.com/products/Oxytetracycline(Terramycin).html

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79-57-2

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TERRAMYCIN (oxytetracycline).cdx

$$$$
TRECATOR (ethionamide).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (344)
344

>  <Formula> (344)
C8H10N2S

>  <MolWeight> (344)
166.2434

>  <Item Name> (344)
Ethionamide

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S1777

>  <Synonyms> (344)
2-ethylthioisonicotinamide, Trecator SC, Amidazine

>  <Target> (344)
Antifection

>  <Form> (344)
Free Base

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536-33-4

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TRECATOR (ethionamide).cdx

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/08041714322D

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345

>  <Formula> (345)
C10H11F3N2O5

>  <MolWeight> (345)
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>  <Item Name> (345)
Trifluridine (Viroptic)

>  <Catalog Number> (345)
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>  <Synonyms> (345)
Viroptic, Trifluorothymidine

>  <Target> (345)
NULL

>  <Form> (345)
Free Base

>  <URL> (345)
http://www.selleckchem.com/products/Trifluridine(Viroptic).html

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70-00-8

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TRIFLURIDINE (trifluridine).cdx

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (346)
346

>  <Formula> (346)
C8H12N4O5

>  <MolWeight> (346)
244.20468

>  <Item Name> (346)
Azacitidine (Vidaza)

>  <Catalog Number> (346)
S1782

>  <Synonyms> (346)
5-azacytidine, Mylosar, Ladakamycin

>  <Target> (346)
DNA/RNA Synthesis

>  <Form> (346)
Free Base

>  <URL> (346)
http://www.selleckchem.com/products/Azacitidine(Vidaza).html

>  <CAS Number> (346)
320-67-2

>  <ALogP> (346)
-2.505

>  <HBA_Count> (346)
4

>  <HBD_Count> (346)
4

>  <Num_RotatableBonds> (346)
2

>  <Name> (346)
VIDAZA (azacitidine).cdx

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (347)
347

>  <Formula> (347)
C10H13N5O4

>  <MolWeight> (347)
267.24132

>  <Item Name> (347)
Vidarabine (Vira-A)

>  <Catalog Number> (347)
S1784

>  <Synonyms> (347)
Vira-A

>  <Target> (347)
5-alpha Reductase

>  <Form> (347)
Free Base

>  <URL> (347)
http://www.selleckchem.com/products/Vidarabine(Vira-A).html

>  <CAS Number> (347)
5536-17-4

>  <ALogP> (347)
-1.881

>  <HBA_Count> (347)
4

>  <HBD_Count> (347)
4

>  <Num_RotatableBonds> (347)
2

>  <Name> (347)
VIRA-A (vidarabine).cdx

$$$$
VUMON (teniposide).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (348)
348

>  <Formula> (348)
C32H32O13S

>  <MolWeight> (348)
656.65368

>  <Item Name> (348)
Teniposide (Vumon)

>  <Catalog Number> (348)
S1787

>  <Synonyms> (348)
Vumon, VM-26, Vehem, NSC 122819

>  <Target> (348)
Topoisomerase

>  <Form> (348)
Free Base

>  <URL> (348)
http://www.selleckchem.com/products/Teniposide(Vumon).html

>  <CAS Number> (348)
29767-20-2

>  <ALogP> (348)
2.516

>  <HBA_Count> (348)
10

>  <HBD_Count> (348)
3

>  <Num_RotatableBonds> (348)
6

>  <Name> (348)
VUMON (teniposide).cdx

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/08041714322D

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 37 38  1  0  0  0  0
  6 39  1  1  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 33 42  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 41 44  1  6  0  0  0
 24 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
  2 49  1  1  0  0  0
 21 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 22  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 52  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <Mol_ID> (349)
349

>  <Formula> (349)
C43H51N3O11

>  <MolWeight> (349)
785.87854

>  <Item Name> (349)
Rifaximin (Xifaxan)

>  <Catalog Number> (349)
S1790

>  <Synonyms> (349)
Rifacol, Fatroximin

>  <Target> (349)
DNA/RNA Synthesis

>  <Form> (349)
Free Base

>  <URL> (349)
http://www.selleckchem.com/products/Rifaximin(Xifaxan).html

>  <CAS Number> (349)
80621-81-4

>  <ALogP> (349)
4.805

>  <HBA_Count> (349)
8

>  <HBD_Count> (349)
5

>  <Num_RotatableBonds> (349)
3

>  <Name> (349)
XIFAXAN (rifaximin).cdx

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/08041714322D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (350)
350

>  <Formula> (350)
C25H38O5

>  <MolWeight> (350)
418.56622

>  <Item Name> (350)
Simvastatin (Zocor)

>  <Catalog Number> (350)
S1792

>  <Synonyms> (350)
Simlup, Simcard, Simvacor, Simvoget, Zorced

>  <Target> (350)
HMG-CoA Reductase

>  <Form> (350)
Free Base

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

>  <CAS Number> (350)
79902-63-9

>  <ALogP> (350)
4.634

>  <HBA_Count> (350)
4

>  <HBD_Count> (350)
1

>  <Num_RotatableBonds> (350)
7

>  <Name> (350)
ZOCOR (simvastatin).cdx

$$$$
ALTACE (ramipril).cdx
csChFnd80/08041714322D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164    4.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1858    4.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8858    5.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    6.8597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1164    3.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3321    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391    8.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023    9.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659    8.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 16 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 19  1  6  0  0  0
 22 27  1  6  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (351)
351

>  <Formula> (351)
C23H32N2O5

>  <MolWeight> (351)
416.51058

>  <Item Name> (351)
Ramipril (Altace)

>  <Catalog Number> (351)
S1793

>  <Synonyms> (351)
Tritace

>  <Target> (351)
RAAS

>  <Form> (351)
Free Base

>  <URL> (351)
http://www.selleckchem.com/products/Ramipril(Altace).html

>  <CAS Number> (351)
87333-19-5

>  <ALogP> (351)
0.308

>  <HBA_Count> (351)
4

>  <HBD_Count> (351)
1

>  <Num_RotatableBonds> (351)
10

>  <Name> (351)
ALTACE (ramipril).cdx

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/08041714322D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (352)
352

>  <Formula> (352)
C20H21ClO4

>  <MolWeight> (352)
360.83134

>  <Item Name> (352)
Fenofibrate (Tricor, Trilipix)

>  <Catalog Number> (352)
S1794

>  <Synonyms> (352)
Antara, Fenoglide, Fibricor, Lipofen, Lofibra, Triglide

>  <Target> (352)
NULL

>  <Form> (352)
Free Base

>  <URL> (352)
http://www.selleckchem.com/products/Fenofibrate(Tricor).html

>  <CAS Number> (352)
49562-28-9

>  <ALogP> (352)
5.111

>  <HBA_Count> (352)
4

>  <HBD_Count> (352)
0

>  <Num_RotatableBonds> (352)
7

>  <Name> (352)
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx

$$$$
RANEXA (ranolazine).cdx
csChFnd80/08041714322D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
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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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (353)
353

>  <Formula> (353)
C24H33N3O4

>  <MolWeight> (353)
427.53652

>  <Item Name> (353)
Ranolazine (Ranexa)

>  <Catalog Number> (353)
S1799

>  <Synonyms> (353)
Ranexa

>  <Target> (353)
Calcium Channel

>  <Form> (353)
Free Base

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

>  <CAS Number> (353)
95635-55-5

>  <ALogP> (353)
2.991

>  <HBA_Count> (353)
3

>  <HBD_Count> (353)
2

>  <Num_RotatableBonds> (353)
9

>  <Name> (353)
RANEXA (ranolazine).cdx

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/08041714322D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8030    4.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9364    4.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    1.4905    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   15.5695    2.1905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5695    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    4.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (354)
354

>  <Formula> (354)
C13H23ClN4O3S

>  <MolWeight> (354)
350.86472

>  <Item Name> (354)
Ranitidine Hydrochloride

>  <Catalog Number> (354)
S1801

>  <Synonyms> (354)
Azantac

>  <Target> (354)
NULL

>  <Form> (354)
Hydrochloride

>  <URL> (354)
http://www.selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

>  <CAS Number> (354)
66357-59-3

>  <ALogP> (354)
1.421

>  <HBA_Count> (354)
1

>  <HBD_Count> (354)
2

>  <Num_RotatableBonds> (354)
10

>  <Name> (354)
RANITIDINE (ranitidine).cdx

$$$$
Acipimox.cdx
csChFnd80/08041714322D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (355)
355

>  <Formula> (355)
C6H6N2O3

>  <MolWeight> (355)
154.12344

>  <Item Name> (355)
Acipimox

>  <Catalog Number> (355)
S1806

>  <Synonyms> (355)
K-9321, Olbemox, Olbetam

>  <Target> (355)
Others

>  <Form> (355)
Free Base

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

>  <CAS Number> (355)
51037-30-0

>  <ALogP> (355)
-0.975

>  <HBA_Count> (355)
2

>  <HBD_Count> (355)
0

>  <Num_RotatableBonds> (355)
1

>  <Name> (355)
Acipimox.cdx

$$$$
Acyclovir.cdx
csChFnd80/08041714322D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611    5.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917    4.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569    1.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631    2.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5640    4.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5575    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 14  8  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (356)
356

>  <Formula> (356)
C8H11N5O3

>  <MolWeight> (356)
225.20464

>  <Item Name> (356)
Acyclovir (Aciclovir)

>  <Catalog Number> (356)
S1807

>  <Synonyms> (356)
Aciclovir, Acycloguanosine, Zovirax

>  <Target> (356)
Antifection

>  <Form> (356)
Free Base

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

>  <CAS Number> (356)
59277-89-3

>  <ALogP> (356)
-1.423

>  <HBA_Count> (356)
4

>  <HBD_Count> (356)
3

>  <Num_RotatableBonds> (356)
4

>  <Name> (356)
Acyclovir.cdx

$$$$
ADALAT (nifedipine).cdx
csChFnd80/08041714322D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6247    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7976    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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  3  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (357)
357

>  <Formula> (357)
C17H18N2O6

>  <MolWeight> (357)
346.33462

>  <Item Name> (357)
Nifedipine (Adalat)

>  <Catalog Number> (357)
S1808

>  <Synonyms> (357)
Anifed, Afeditab CR, Nifediac, Nifedical, Procardia

>  <Target> (357)
Calcium Channel

>  <Form> (357)
Free Base

>  <URL> (357)
http://www.selleckchem.com/products/Nifedipine(Adalat).html

>  <CAS Number> (357)
21829-25-4

>  <ALogP> (357)
1.766

>  <HBA_Count> (357)
4

>  <HBD_Count> (357)
1

>  <Num_RotatableBonds> (357)
6

>  <Name> (357)
ADALAT (nifedipine).cdx

$$$$
Amiloride hydrochloride.cdx
csChFnd80/08041714322D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    5.3651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (358)
358

>  <Formula> (358)
C6H9Cl2N7O

>  <MolWeight> (358)
266.08796

>  <Item Name> (358)
Amiloride hydrochloride (Midamor)

>  <Catalog Number> (358)
S1811

>  <Synonyms> (358)
Midamor, Colectril, Amipramizide, Guanamprazine hydrochloride

>  <Target> (358)
Sodium Channel,Calcium Channel

>  <Form> (358)
Hydrochloride

>  <URL> (358)
http://www.selleckchem.com/products/Amiloride-hydrochloride(Midamor).html

>  <CAS Number> (358)
2016-88-8

>  <ALogP> (358)
-0.366

>  <HBA_Count> (358)
3

>  <HBD_Count> (358)
4

>  <Num_RotatableBonds> (358)
2

>  <Name> (358)
Amiloride hydrochloride.cdx

$$$$
Azatadine dimaleate.cdx
csChFnd80/08041714322D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.0965    7.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070    5.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8891    7.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6402    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    6.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2199    6.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1248   11.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228    9.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    8.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    9.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   10.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711   12.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470    8.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    9.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    9.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421    8.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    7.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    8.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6433    7.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3421    4.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    3.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    4.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7397    4.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    3.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 14 15  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 11 19  2  0  0  0  0
 23 24  1  0  0  0  0
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 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
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 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> (359)
359

>  <Formula> (359)
C28H30N2O8

>  <MolWeight> (359)
522.5464

>  <Item Name> (359)
Azatadine Dimaleate

>  <Catalog Number> (359)
S3186

>  <Synonyms> (359)
N/A

>  <Target> (359)
Histamine Receptor

>  <Form> (359)
Dimaleate

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

>  <CAS Number> (359)
3978-86-7

>  <ALogP> (359)
1.128

>  <HBA_Count> (359)
5

>  <HBD_Count> (359)
0

>  <Num_RotatableBonds> (359)
4

>  <Name> (359)
Azatadine dimaleate.cdx

$$$$
Amlodipine besylate.cdx
csChFnd80/08041714322D

 38 39  0  0  0  0  0  0  0  0999 V2000
    6.0411    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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  6  7  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 29 30  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> (360)
360

>  <Formula> (360)
C26H31ClN2O8S

>  <MolWeight> (360)
567.05094

>  <Item Name> (360)
Amlodipine besylate (Norvasc)

>  <Catalog Number> (360)
S1813

>  <Synonyms> (360)
Istin

>  <Target> (360)
Calcium Channel

>  <Form> (360)
Besylate

>  <URL> (360)
selleckchem.com/products/Amlodipine-besylate(Norvasc).html

>  <CAS Number> (360)
111470-99-6

>  <ALogP> (360)
2.739

>  <HBA_Count> (360)
5

>  <HBD_Count> (360)
2

>  <Num_RotatableBonds> (360)
11

>  <Name> (360)
Amlodipine besylate.cdx

$$$$
CAPITROL (chloroxine).cdx
csChFnd80/08041714322D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (361)
361

>  <Formula> (361)
C9H5Cl2NO

>  <MolWeight> (361)
214.0481

>  <Item Name> (361)
Chloroxine

>  <Catalog Number> (361)
S1839

>  <Synonyms> (361)
Capitrol

>  <Target> (361)
Antifection

>  <Form> (361)
Free Base

>  <URL> (361)
http://www.selleckchem.com/products/Chloroxine.html

>  <CAS Number> (361)
773-76-2

>  <ALogP> (361)
3.103

>  <HBA_Count> (361)
1

>  <HBD_Count> (361)
1

>  <Num_RotatableBonds> (361)
0

>  <Name> (361)
CAPITROL (chloroxine).cdx

$$$$
CEENU (lomustine).cdx
csChFnd80/08041714322D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2873    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (362)
362

>  <Formula> (362)
C9H16ClN3O2

>  <MolWeight> (362)
233.69524

>  <Item Name> (362)
Lomustine (CeeNU)

>  <Catalog Number> (362)
S1840

>  <Synonyms> (362)
CCNU

>  <Target> (362)
DNA/RNA Synthesis

>  <Form> (362)
Free Base

>  <URL> (362)
http://www.selleckchem.com/products/Lomustine(CeeNU).html

>  <CAS Number> (362)
13010-47-4

>  <ALogP> (362)
2.394

>  <HBA_Count> (362)
2

>  <HBD_Count> (362)
1

>  <Num_RotatableBonds> (362)
4

>  <Name> (362)
CEENU (lomustine).cdx

$$$$
CHENIX (chenodiol).cdx
csChFnd80/08041714322D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (363)
363

>  <Formula> (363)
C24H40O4

>  <MolWeight> (363)
392.572

>  <Item Name> (363)
Chenodeoxycholic acid

>  <Catalog Number> (363)
S1843

>  <Synonyms> (363)
Chenodiol, Chenodesoxycholic acid, Chenocholic acid

>  <Target> (363)
NULL

>  <Form> (363)
Free Base

>  <URL> (363)
http://www.selleckchem.com/products/Chenodeoxycholic-acid.html

>  <CAS Number> (363)
474-25-9

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4.014

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1

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CHENIX (chenodiol).cdx

$$$$
cimetidine.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (364)
364

>  <Formula> (364)
C10H16N6S

>  <MolWeight> (364)
252.33924

>  <Item Name> (364)
Cimetidine (Tagamet)

>  <Catalog Number> (364)
S1845

>  <Synonyms> (364)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil

>  <Target> (364)
NULL

>  <Form> (364)
Free Base

>  <URL> (364)
http://www.selleckchem.com/products/Cimetidine(Tagamet).html

>  <CAS Number> (364)
51481-61-9

>  <ALogP> (364)
0.007

>  <HBA_Count> (364)
2

>  <HBD_Count> (364)
3

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7

>  <Name> (364)
cimetidine.cdx

$$$$
clemastine fumarate.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (365)
365

>  <Formula> (365)
C25H30ClNO5

>  <MolWeight> (365)
459.9624

>  <Item Name> (365)
Clemastine Fumarate

>  <Catalog Number> (365)
S1847

>  <Synonyms> (365)
Tavist, Agasten

>  <Target> (365)
Histamine Receptor

>  <Form> (365)
Fumarate

>  <URL> (365)
http://www.selleckchem.com/products/Clemastine-Fumarate.html

>  <CAS Number> (365)
14976-57-9

>  <ALogP> (365)
1.81

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3

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0

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>  <Name> (365)
clemastine fumarate.cdx

$$$$
Methylthiouracil.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (366)
366

>  <Formula> (366)
C5H6N2OS

>  <MolWeight> (366)
142.17894

>  <Item Name> (366)
Methylthiouracil

>  <Catalog Number> (366)
S3138

>  <Synonyms> (366)
N/A

>  <Target> (366)
Others

>  <Form> (366)
Free Base

>  <URL> (366)
http://www.selleckchem.com/products/methylthiouracil.html

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56-04-2

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0.595

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0

>  <Name> (366)
Methylthiouracil.cdx

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (367)
367

>  <Formula> (367)
C6H7N3O

>  <MolWeight> (367)
137.13928

>  <Item Name> (367)
Isoniazid (Tubizid)

>  <Catalog Number> (367)
S1937

>  <Synonyms> (367)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (367)
Angiogenesis

>  <Form> (367)
Free Base

>  <URL> (367)
http://www.selleckchem.com/products/Isoniazid(Tubizid).html

>  <CAS Number> (367)
54-85-3

>  <ALogP> (367)
-0.811

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2

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2

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1

>  <Name> (367)
LANIAZID (isoniazid).cdx

$$$$
LEVOFLOXACIN (levofloxacin).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (368)
368

>  <Formula> (368)
C18H20FN3O4

>  <MolWeight> (368)
361.3675032

>  <Item Name> (368)
Levofloxacin (Levaquin)

>  <Catalog Number> (368)
S1940

>  <Synonyms> (368)
Levaquin, Tavanic

>  <Target> (368)
Topoisomerase

>  <Form> (368)
Free Base

>  <URL> (368)
http://www.selleckchem.com/products/Levofloxacin(Levaquin).html

>  <CAS Number> (368)
100986-85-4

>  <ALogP> (368)
-1.374

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>  <Name> (368)
LEVOFLOXACIN (levofloxacin).cdx

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/08041714322D

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    9.7079    0.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1438    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4606    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2703    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1630    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6703    2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0606    2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 21 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
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 30 31  2  0  0  0  0
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 31 34  1  0  0  0  0
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M  END
>  <Mol_ID> (369)
369

>  <Formula> (369)
C24H32N2O9

>  <MolWeight> (369)
492.51888

>  <Item Name> (369)
Enalapril maleate (Vasotec)

>  <Catalog Number> (369)
S1941

>  <Synonyms> (369)
Glioten, Renitec

>  <Target> (369)
Opioid Receptor

>  <Form> (369)
Maleate

>  <URL> (369)
http://www.selleckchem.com/products/Enalapril-maleate(Vasotec).html

>  <CAS Number> (369)
76095-16-4

>  <ALogP> (369)
-0.502

>  <HBA_Count> (369)
6

>  <HBD_Count> (369)
1

>  <Num_RotatableBonds> (369)
12

>  <Name> (369)
LEXXEL (enalapril maleate).cdx

$$$$
MENADIONE (menadione).cdx
csChFnd80/08041714322D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (370)
370

>  <Formula> (370)
C11H8O2

>  <MolWeight> (370)
172.18002

>  <Item Name> (370)
Menadione

>  <Catalog Number> (370)
S1949

>  <Synonyms> (370)
Vitamin K3

>  <Target> (370)
DNA/RNA Synthesis,phosphatase

>  <Form> (370)
Free Base

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

>  <CAS Number> (370)
58-27-5

>  <ALogP> (370)
2.204

>  <HBA_Count> (370)
2

>  <HBD_Count> (370)
0

>  <Num_RotatableBonds> (370)
0

>  <Name> (370)
MENADIONE (menadione).cdx

$$$$
Methoxsalen.cdx
csChFnd80/08041714322D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (371)
371

>  <Formula> (371)
C12H8O4

>  <MolWeight> (371)
216.18952

>  <Item Name> (371)
Methoxsalen (Oxsoralen)

>  <Catalog Number> (371)
S1952

>  <Synonyms> (371)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (371)
P450 (e.g. CYP17)

>  <Form> (371)
Free Base

>  <URL> (371)
http://www.selleckchem.com/products/Methoxsalen(Oxsoralen).html

>  <CAS Number> (371)
298-81-7

>  <ALogP> (371)
2.187

>  <HBA_Count> (371)
4

>  <HBD_Count> (371)
0

>  <Num_RotatableBonds> (371)
1

>  <Name> (371)
Methoxsalen.cdx

$$$$
Miconazole nitrate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (372)
372

>  <Formula> (372)
C18H15Cl4N3O4

>  <MolWeight> (372)
479.1414

>  <Item Name> (372)
Miconazole nitrate

>  <Catalog Number> (372)
S1956

>  <Synonyms> (372)
Fungisdin, Albistat, Andergin, Daktacort

>  <Target> (372)
Antifection

>  <Form> (372)
Nitrate

>  <URL> (372)
http://www.selleckchem.com/products/Miconazole-nitrate.html

>  <CAS Number> (372)
22832-87-7

>  <ALogP> (372)
4.387

>  <HBA_Count> (372)
2

>  <HBD_Count> (372)
0

>  <Num_RotatableBonds> (372)
6

>  <Name> (372)
Miconazole nitrate.cdx

$$$$
MYSOLINE (primidone).cdx
csChFnd80/08041714322D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (373)
373

>  <Formula> (373)
C12H14N2O2

>  <MolWeight> (373)
218.25176

>  <Item Name> (373)
Primidone (Mysoline)

>  <Catalog Number> (373)
S1965

>  <Synonyms> (373)
Mysoline, Neurosyn, Mylepsin

>  <Target> (373)
Sodium Channel

>  <Form> (373)
Free Base

>  <URL> (373)
http://www.selleckchem.com/products/Primidone(Mysoline).html

>  <CAS Number> (373)
125-33-7

>  <ALogP> (373)
0.931

>  <HBA_Count> (373)
2

>  <HBD_Count> (373)
2

>  <Num_RotatableBonds> (373)
2

>  <Name> (373)
MYSOLINE (primidone).cdx

$$$$
Nefiracetam.cdx
csChFnd80/08041714322D

 18 19  0  0  0  0  0  0  0  0999 V2000
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374

>  <Formula> (374)
C14H18N2O2

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>  <Item Name> (374)
Nefiracetam (Translon)

>  <Catalog Number> (374)
S1969

>  <Synonyms> (374)
DM 9384, Translon, DZL-221

>  <Target> (374)
GABA Receptor

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Free Base

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http://www.selleckchem.com/products/Nefiracetam(Translon).html

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77191-36-7

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Nefiracetam.cdx

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Nicorandil.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (375)
375

>  <Formula> (375)
C8H9N3O4

>  <MolWeight> (375)
211.17476

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Nicorandil (Ikorel)

>  <Catalog Number> (375)
S1971

>  <Synonyms> (375)
Ikorel, Dancor, Nikoran, Aprior, Nitorubin, Sigmart

>  <Target> (375)
Potassium Channel

>  <Form> (375)
Free Base

>  <URL> (375)
http://www.selleckchem.com/products/Nicorandil(Ikorel).html

>  <CAS Number> (375)
65141-46-0

>  <ALogP> (375)
1.758

>  <HBA_Count> (375)
3

>  <HBD_Count> (375)
1

>  <Num_RotatableBonds> (375)
5

>  <Name> (375)
Nicorandil.cdx

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (376)
376

>  <Formula> (376)
C32H37NO8

>  <MolWeight> (376)
563.63808

>  <Item Name> (376)
Tamoxifen Citrate (Nolvadex)

>  <Catalog Number> (376)
S1972

>  <Synonyms> (376)
Istubal

>  <Target> (376)
Estrogen/progestogen Receptor

>  <Form> (376)
Citrate

>  <URL> (376)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

>  <CAS Number> (376)
54965-24-1

>  <ALogP> (376)
1.966

>  <HBA_Count> (376)
4

>  <HBD_Count> (376)
0

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13

>  <Name> (376)
Nolvadex (Tamoxifen Citrate).cdx

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (377)
377

>  <Formula> (377)
C18H24BrNO4

>  <MolWeight> (377)
398.29146

>  <Item Name> (377)
Methscopolamine (Pamine)

>  <Catalog Number> (377)
S1978

>  <Synonyms> (377)
N/A

>  <Target> (377)
AChR

>  <Form> (377)
quaternary-N bromide salt

>  <URL> (377)
http://www.selleckchem.com/products/Methscopolamine-bromide(Pamine).html

>  <CAS Number> (377)
155-41-9

>  <ALogP> (377)
-2.949

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3

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>  <Name> (377)
PAMINE (methscopolamine bromide).cdx

$$$$
PROPYLTHIOURACIL (propylthiouracil).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (378)
378

>  <Formula> (378)
C7H10N2OS

>  <MolWeight> (378)
170.2321

>  <Item Name> (378)
Propylthiouracil

>  <Catalog Number> (378)
S1988

>  <Synonyms> (378)
6-n-Propylthiouracil

>  <Target> (378)
Others

>  <Form> (378)
Free Base

>  <URL> (378)
http://www.selleckchem.com/products/Propylthiouracil.html

>  <CAS Number> (378)
51-52-5

>  <ALogP> (378)
1.575

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1

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>  <Num_RotatableBonds> (378)
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>  <Name> (378)
PROPYLTHIOURACIL (propylthiouracil).cdx

$$$$
untitled.cdx
csChFnd80/08041714322D

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379

>  <Formula> (379)
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>  <MolWeight> (379)
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>  <Item Name> (379)
Elvitegravir (GS-9137)

>  <Catalog Number> (379)
S2001

>  <Synonyms> (379)
N/A

>  <Target> (379)
Integrase

>  <Form> (379)
Free Base

>  <URL> (379)
http://www.selleckchem.com/products/Elvitegravir.html

>  <CAS Number> (379)
697761-98-1

>  <ALogP> (379)
4.665

>  <HBA_Count> (379)
3

>  <HBD_Count> (379)
1

>  <Num_RotatableBonds> (379)
7

>  <Name> (379)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (380)
380

>  <Formula> (380)
C29H41F2N5O

>  <MolWeight> (380)
513.6655464

>  <Item Name> (380)
Maraviroc

>  <Catalog Number> (380)
S2003

>  <Synonyms> (380)
UK-427857, Celsentri

>  <Target> (380)
CCR5

>  <Form> (380)
Free Base

>  <URL> (380)
http://www.selleckchem.com/products/Maraviroc.html

>  <CAS Number> (380)
376348-65-1

>  <ALogP> (380)
3.921

>  <HBA_Count> (380)
3

>  <HBD_Count> (380)
1

>  <Num_RotatableBonds> (380)
8

>  <Name> (380)
untitled.cdx

$$$$
Raltegravir.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (381)
381

>  <Formula> (381)
C20H21FN6O5

>  <MolWeight> (381)
444.4163432

>  <Item Name> (381)
Raltegravir (MK-0518)

>  <Catalog Number> (381)
S2005

>  <Synonyms> (381)
Isentress

>  <Target> (381)
Integrase

>  <Form> (381)
Free Base

>  <URL> (381)
http://www.selleckchem.com/products/Raltegravir-(MK-0518).html

>  <CAS Number> (381)
518048-05-0

>  <ALogP> (381)
-0.291

>  <HBA_Count> (381)
7

>  <HBD_Count> (381)
3

>  <Num_RotatableBonds> (381)
6

>  <Name> (381)
Raltegravir.cdx

$$$$
pyrimethamine.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (382)
382

>  <Formula> (382)
C12H13ClN4

>  <MolWeight> (382)
248.71142

>  <Item Name> (382)
Pyrimethamine

>  <Catalog Number> (382)
S2006

>  <Synonyms> (382)
Daraprim

>  <Target> (382)
NULL

>  <Form> (382)
Free Base

>  <URL> (382)
http://www.selleckchem.com/products/Pyrimethamine.html

>  <CAS Number> (382)
58-14-0

>  <ALogP> (382)
2.75

>  <HBA_Count> (382)
2

>  <HBD_Count> (382)
2

>  <Num_RotatableBonds> (382)
2

>  <Name> (382)
pyrimethamine.cdx

$$$$
Sulindac.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (383)
383

>  <Formula> (383)
C20H17FO3S

>  <MolWeight> (383)
356.4105832

>  <Item Name> (383)
Sulindac (Clinoril)

>  <Catalog Number> (383)
S2007

>  <Synonyms> (383)
Clinoril, Aflodac, Sulreuma

>  <Target> (383)
NULL

>  <Form> (383)
Free Base

>  <URL> (383)
http://www.selleckchem.com/products/Sulindac(Clinoril).html

>  <CAS Number> (383)
38194-50-2

>  <ALogP> (383)
3.639

>  <HBA_Count> (383)
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0

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>  <Name> (383)
Sulindac.cdx

$$$$
Silibinin.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (384)
384

>  <Formula> (384)
C25H22O10

>  <MolWeight> (384)
482.43618

>  <Item Name> (384)
Silibinin (Silybin)

>  <Catalog Number> (384)
S2357

>  <Synonyms> (384)
Silybin

>  <Target> (384)
Others

>  <Form> (384)
Free Base

>  <URL> (384)
http://www.selleckchem.com/products/Silibinin(Silybin).html

>  <CAS Number> (384)
22888-70-6

>  <ALogP> (384)
2.592

>  <HBA_Count> (384)
5

>  <HBD_Count> (384)
5

>  <Num_RotatableBonds> (384)
4

>  <Name> (384)
Silibinin.cdx

$$$$
D-Mannitol.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (385)
385

>  <Formula> (385)
C6H14O6

>  <MolWeight> (385)
182.17176

>  <Item Name> (385)
D-Mannitol (Osmitrol)

>  <Catalog Number> (385)
S2381

>  <Synonyms> (385)
Mannitol, Osmitrol, Osmofundin

>  <Target> (385)
Others

>  <Form> (385)
Free Base

>  <URL> (385)
http://www.selleckchem.com/products/D-Mannitol(Osmitrol).html

>  <CAS Number> (385)
69-65-8

>  <ALogP> (385)
-2.941

>  <HBA_Count> (385)
0

>  <HBD_Count> (385)
6

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5

>  <Name> (385)
D-Mannitol.cdx

$$$$
L-carnitine.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (386)
386

>  <Formula> (386)
C7H15NO3

>  <MolWeight> (386)
161.1989

>  <Item Name> (386)
L-carnitine (Levocarnitine)

>  <Catalog Number> (386)
S2388

>  <Synonyms> (386)
Levocarnitine, Carnitor, vitamin BT, Karnitin

>  <Target> (386)
Others

>  <Form> (386)
quaternary-N  salt

>  <URL> (386)
http://www.selleckchem.com/products/L-carnitine(Levocarnitine).html

>  <CAS Number> (386)
541-15-1

>  <ALogP> (386)
-3.29

>  <HBA_Count> (386)
0

>  <HBD_Count> (386)
1

>  <Num_RotatableBonds> (386)
4

>  <Name> (386)
L-carnitine.cdx

$$$$
Sorbitol.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (387)
387

>  <Formula> (387)
C6H14O6

>  <MolWeight> (387)
182.17176

>  <Item Name> (387)
Sorbitol (Glucitol)

>  <Catalog Number> (387)
S2393

>  <Synonyms> (387)
Glucitol

>  <Target> (387)
Others

>  <Form> (387)
Free Base

>  <URL> (387)
http://www.selleckchem.com/products/Sorbitol(Glucitol).html

>  <CAS Number> (387)
50-70-4

>  <ALogP> (387)
-2.941

>  <HBA_Count> (387)
0

>  <HBD_Count> (387)
6

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5

>  <Name> (387)
Sorbitol.cdx

$$$$
Pramipexole.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (388)
388

>  <Formula> (388)
C10H21Cl2N3OS

>  <MolWeight> (388)
302.26424

>  <Item Name> (388)
Pramipexole dihydrochloride monohydrate

>  <Catalog Number> (388)
S2011

>  <Synonyms> (388)
Mirapex

>  <Target> (388)
Dopamine Receptor

>  <Form> (388)
Dihydrochloride monohydrate

>  <URL> (388)
http://www.selleckchem.com/products/Pramipexole-dihydrochloride-monohydrate.html

>  <CAS Number> (388)
191217-81-9

>  <ALogP> (388)
1.94

>  <HBA_Count> (388)
1

>  <HBD_Count> (388)
2

>  <Num_RotatableBonds> (388)
3

>  <Name> (388)
Pramipexole.cdx

$$$$
TRANCOPAL (chlormezanone).cdx
csChFnd80/08041714322D

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    6.7538    0.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  2  0  0  0  0
M  END
>  <Mol_ID> (389)
389

>  <Formula> (389)
C11H12ClNO3S

>  <MolWeight> (389)
273.73588

>  <Item Name> (389)
Chlormezanone (Trancopal)

>  <Catalog Number> (389)
S2021

>  <Synonyms> (389)
Trancopal

>  <Target> (389)
Others

>  <Form> (389)
Free Base

>  <URL> (389)
http://www.selleckchem.com/products/Chlormezanone(Trancopal).html

>  <CAS Number> (389)
80-77-3

>  <ALogP> (389)
1.559

>  <HBA_Count> (389)
3

>  <HBD_Count> (389)
0

>  <Num_RotatableBonds> (389)
1

>  <Name> (389)
TRANCOPAL (chlormezanone).cdx

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/08041714322D

 45 50  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    6.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0679    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1477    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4130    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 17  2  0  0  0  0
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 21 14  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 41  1  0  0  0  0
M  END
>  <Mol_ID> (390)
390

>  <Formula> (390)
C33H34N6O6

>  <MolWeight> (390)
610.65966

>  <Item Name> (390)
Candesartan cilexetil (Atacand)

>  <Catalog Number> (390)
S2037

>  <Synonyms> (390)
Atacand, Amias, Blopress, Ratacand, TCV 116, TCY 116

>  <Target> (390)
RAAS

>  <Form> (390)
Free Base

>  <URL> (390)
http://www.selleckchem.com/products/Candesartan-cilexetil-Atacand.html

>  <CAS Number> (390)
145040-37-5

>  <ALogP> (390)
6.913

>  <HBA_Count> (390)
10

>  <HBD_Count> (390)
1

>  <Num_RotatableBonds> (390)
13

>  <Name> (390)
ATACAND (candesartan cilexetil).cdx

$$$$
dextrose.cdx
csChFnd80/08041714322D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  7 12  2  0  0  0  0
M  END
>  <Mol_ID> (391)
391

>  <Formula> (391)
C6H12O6

>  <MolWeight> (391)
180.15588

>  <Item Name> (391)
Dextrose (D-glucose)

>  <Catalog Number> (391)
S2123

>  <Synonyms> (391)
D-glucose, Grape sugar

>  <Target> (391)
Others

>  <Form> (391)
Free Base

>  <URL> (391)
http://www.selleckchem.com/products/Dextrose(D-glucose).html

>  <CAS Number> (391)
50-99-7

>  <ALogP> (391)
-2.791

>  <HBA_Count> (391)
1

>  <HBD_Count> (391)
5

>  <Num_RotatableBonds> (391)
5

>  <Name> (391)
dextrose.cdx

$$$$
XYLO-PFAN (xylose).cdx
csChFnd80/08041714322D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  6  0  0  0
  4 10  1  6  0  0  0
M  END
>  <Mol_ID> (392)
392

>  <Formula> (392)
C5H10O5

>  <MolWeight> (392)
150.1299

>  <Item Name> (392)
Xylose

>  <Catalog Number> (392)
S2124

>  <Synonyms> (392)
N/A

>  <Target> (392)
Others

>  <Form> (392)
Free Base

>  <URL> (392)
http://www.selleckchem.com/products/Xylose.html

>  <CAS Number> (392)
25990-60-7

>  <ALogP> (392)
-2.28

>  <HBA_Count> (392)
1

>  <HBD_Count> (392)
4

>  <Num_RotatableBonds> (392)
4

>  <Name> (392)
XYLO-PFAN (xylose).cdx

$$$$
mestranol.cdx
csChFnd80/08041714322D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.8001    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7869    6.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  3  0  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (393)
393

>  <Formula> (393)
C21H26O2

>  <MolWeight> (393)
310.42994

>  <Item Name> (393)
Mestranol

>  <Catalog Number> (393)
S2125

>  <Synonyms> (393)
N/A

>  <Target> (393)
NULL

>  <Form> (393)
Free Base

>  <URL> (393)
http://www.selleckchem.com/products/Mestranol.html

>  <CAS Number> (393)
72-33-3

>  <ALogP> (393)
5.112

>  <HBA_Count> (393)
1

>  <HBD_Count> (393)
0

>  <Num_RotatableBonds> (393)
1

>  <Name> (393)
mestranol.cdx

$$$$
Naftopidil.cdx
csChFnd80/08041714322D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9854    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5781    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    6.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (394)
394

>  <Formula> (394)
C24H28N2O3

>  <MolWeight> (394)
392.49072

>  <Item Name> (394)
Naftopidil (Flivas)

>  <Catalog Number> (394)
S2126

>  <Synonyms> (394)
KT-611, BM-15275

>  <Target> (394)
Adrenergic Receptor

>  <Form> (394)
Free Base

>  <URL> (394)
http://www.selleckchem.com/products/Naftopidil(Flivas).html

>  <CAS Number> (394)
57149-07-2

>  <ALogP> (394)
3.962

>  <HBA_Count> (394)
2

>  <HBD_Count> (394)
1

>  <Num_RotatableBonds> (394)
7

>  <Name> (394)
Naftopidil.cdx

$$$$
S-(+)-Rolipram.cdx
csChFnd80/08041714322D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.6538    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    4.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    3.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4333    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8027    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5659    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8902    1.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (395)
395

>  <Formula> (395)
C16H21NO3

>  <MolWeight> (395)
275.34284

>  <Item Name> (395)
S-(+)-Rolipram

>  <Catalog Number> (395)
S2127

>  <Synonyms> (395)
N/A

>  <Target> (395)
PDE

>  <Form> (395)
Free Base

>  <URL> (395)
http://www.selleckchem.com/products/sRolipram.html

>  <CAS Number> (395)
85416-73-5

>  <ALogP> (395)
2.349

>  <HBA_Count> (395)
3

>  <HBD_Count> (395)
1

>  <Num_RotatableBonds> (395)
4

>  <Name> (395)
S-(+)-Rolipram.cdx

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/08041714322D

 52 54  0  0  0  0  0  0  0  0999 V2000
   14.8667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    8.5264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    9.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    7.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5599    3.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7404   13.7361    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713   14.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   12.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7364   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764   11.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151   13.7751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.3265   11.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286   11.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7864   12.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698   11.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680   13.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1058   12.5772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4040   10.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668   15.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334   12.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    7.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404    7.5393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    8.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520    6.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7175    8.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7764    5.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    7.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    5.2304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7864    6.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698    5.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3668    8.8937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  2  0  0  0  0
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 26 11  1  6  0  0  0
 22 27  1  1  0  0  0
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 23 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 32  1  0  0  0  0
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 45 47  1  0  0  0  0
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 49 34  1  6  0  0  0
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 42 51  1  1  0  0  0
 46 52  1  0  0  0  0
M  END
>  <Mol_ID> (396)
396

>  <Formula> (396)
C34H50N2O11S

>  <MolWeight> (396)
694.8326

>  <Item Name> (396)
Atropine sulfate monohydrate

>  <Catalog Number> (396)
S2130

>  <Synonyms> (396)
N/A

>  <Target> (396)
AChR

>  <Form> (396)
Sulfate monohydrate

>  <URL> (396)
http://www.selleckchem.com/products/Atropine-sulfate-monohydrate.html

>  <CAS Number> (396)
5908-99-6

>  <ALogP> (396)
2.628

>  <HBA_Count> (396)
4

>  <HBD_Count> (396)
2

>  <Num_RotatableBonds> (396)
10

>  <Name> (396)
Atropine sulfate monohydrate.cdx

$$$$
Roflumilast.cdx
csChFnd80/08041714322D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.7024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
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M  END
>  <Mol_ID> (397)
397

>  <Formula> (397)
C17H14Cl2F2N2O3

>  <MolWeight> (397)
403.2074664

>  <Item Name> (397)
Roflumilast (Daxas)

>  <Catalog Number> (397)
S2131

>  <Synonyms> (397)
Daxas

>  <Target> (397)
PDE

>  <Form> (397)
Free Base

>  <URL> (397)
http://www.selleckchem.com/products/Roflumilast(Daxas).html

>  <CAS Number> (397)
162401-32-3

>  <ALogP> (397)
4.402

>  <HBA_Count> (397)
4

>  <HBD_Count> (397)
1

>  <Num_RotatableBonds> (397)
7

>  <Name> (397)
Roflumilast.cdx

$$$$
E7080.cdx
csChFnd80/08041714322D

 30 33  0  0  0  0  0  0  0  0999 V2000
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VEGFR

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Biotin.cdx
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Vitamin

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Free Base

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Biotin.cdx

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IL Receptor,Autophagy

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1177-87-3

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Estrogen/progestogen Receptor

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$$$$
Atomoxetine hydrochloride.cdx
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M  END
>  <Mol_ID> (402)
402

>  <Formula> (402)
C17H22ClNO

>  <MolWeight> (402)
291.81568

>  <Item Name> (402)
Atomoxetine HCl

>  <Catalog Number> (402)
S3175

>  <Synonyms> (402)
N/A

>  <Target> (402)
5-HT Receptor

>  <Form> (402)
hydrochloride

>  <URL> (402)
http://www.selleckchem.com/products/atomoxetine-hydrochloride.html

>  <CAS Number> (402)
82248-59-7

>  <ALogP> (402)
3.959

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1

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1

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6

>  <Name> (402)
Atomoxetine hydrochloride.cdx

$$$$
Methenamine.cdx
csChFnd80/08041714322D

 10 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (403)
403

>  <Formula> (403)
C6H12N4

>  <MolWeight> (403)
140.18628

>  <Item Name> (403)
Methenamine (Mandelamine)

>  <Catalog Number> (403)
S3139

>  <Synonyms> (403)
N/A

>  <Target> (403)
Antifection

>  <Form> (403)
Free Base

>  <URL> (403)
http://www.selleckchem.com/products/methenamine-mandelamine.html

>  <CAS Number> (403)
100-97-0

>  <ALogP> (403)
0.085

>  <HBA_Count> (403)
0

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0

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0

>  <Name> (403)
Methenamine.cdx

$$$$
Moguisteine.cdx
csChFnd80/08041714322D

 23 24  0  0  0  0  0  0  0  0999 V2000
   11.2870    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (404)
404

>  <Formula> (404)
C16H21NO5S

>  <MolWeight> (404)
339.40664

>  <Item Name> (404)
Moguisteine

>  <Catalog Number> (404)
S3104

>  <Synonyms> (404)
N/A

>  <Target> (404)
Others

>  <Form> (404)
Free Base

>  <URL> (404)
http://www.selleckchem.com/products/moguisteine.html

>  <CAS Number> (404)
119637-67-1

>  <ALogP> (404)
2.212

>  <HBA_Count> (404)
5

>  <HBD_Count> (404)
0

>  <Num_RotatableBonds> (404)
8

>  <Name> (404)
Moguisteine.cdx

$$$$
Nadifloxacin.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (405)
405

>  <Formula> (405)
C19H21FN2O4

>  <MolWeight> (405)
360.3794432

>  <Item Name> (405)
Nadifloxacin

>  <Catalog Number> (405)
S3105

>  <Synonyms> (405)
Nadixa

>  <Target> (405)
Antifection

>  <Form> (405)
Free Base

>  <URL> (405)
http://www.selleckchem.com/products/nadifloxacin.html

>  <CAS Number> (405)
124858-35-1

>  <ALogP> (405)
1.865

>  <HBA_Count> (405)
2

>  <HBD_Count> (405)
1

>  <Num_RotatableBonds> (405)
2

>  <Name> (405)
Nadifloxacin.cdx

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/08041714322D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (406)
406

>  <Formula> (406)
C20H24ClN

>  <MolWeight> (406)
313.86426

>  <Item Name> (406)
Amitriptyline HCl

>  <Catalog Number> (406)
S3183

>  <Synonyms> (406)
N/A

>  <Target> (406)
5-HT Receptor

>  <Form> (406)
hydrochloride

>  <URL> (406)
http://www.selleckchem.com/products/amitriptyline-hydrochloride.html

>  <CAS Number> (406)
549-18-8

>  <ALogP> (406)
5.154

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0

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>  <Name> (406)
Amitriptyline hydrochloride.cdx

$$$$
LDE225.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (407)
407

>  <Formula> (407)
C26H26F3N3O3

>  <MolWeight> (407)
485.4981496

>  <Item Name> (407)
LDE225 (NVP-LDE225, Erismodegib)

>  <Catalog Number> (407)
S2151

>  <Synonyms> (407)
N/A

>  <Target> (407)
Smoothened

>  <Form> (407)
Free Base

>  <URL> (407)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

>  <CAS Number> (407)
956697-53-3

>  <ALogP> (407)
6.732

>  <HBA_Count> (407)
4

>  <HBD_Count> (407)
1

>  <Num_RotatableBonds> (407)
6

>  <Name> (407)
LDE225.cdx

$$$$
Sitafloxacin hydrate(1.5¸öË®).cdx
csChFnd80/08041714322D

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A   29
1.5H2O
M  END
>  <Mol_ID> (408)
408

>  <Formula> (408)
C19H18ClF2N3O3R

>  <MolWeight> (408)
409.8143264

>  <Item Name> (408)
Sitafloxacin hydrate

>  <Catalog Number> (408)
S2152

>  <Synonyms> (408)
DU 6859A, DU 6859, DU-6859, LS-184401

>  <Target> (408)
Antifection

>  <Form> (408)
1.5 hydrate

>  <URL> (408)
http://www.selleckchem.com/products/Sitafloxacin(DU-6859A).html

>  <CAS Number> (408)
163253-35-8

>  <ALogP> (408)
0.344

>  <HBA_Count> (408)
2

>  <HBD_Count> (408)
1

>  <Num_RotatableBonds> (408)
3

>  <Name> (408)
Sitafloxacin hydrate(1.5¸öË®).cdx

$$$$
Dabigatran etexilate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (409)
409

>  <Formula> (409)
C34H41N7O5

>  <MolWeight> (409)
627.73324

>  <Item Name> (409)
BIBR-1048 (Dabigatran)

>  <Catalog Number> (409)
S2154

>  <Synonyms> (409)
N/A

>  <Target> (409)
Thrombin

>  <Form> (409)
Free Base

>  <URL> (409)
http://www.selleckchem.com/products/BIBR-1048(Dabigatran-etexilate).html

>  <CAS Number> (409)
211915-06-9

>  <ALogP> (409)
5.751

>  <HBA_Count> (409)
8

>  <HBD_Count> (409)
2

>  <Num_RotatableBonds> (409)
17

>  <Name> (409)
Dabigatran etexilate.cdx

$$$$
Tebipenem pivoxil.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (410)
410

>  <Formula> (410)
C22H31N3O6S2

>  <MolWeight> (410)
497.62804

>  <Item Name> (410)
Tebipenem pivoxil (L-084)

>  <Catalog Number> (410)
S2159

>  <Synonyms> (410)
L-084, TBPM-PI, ME1211

>  <Target> (410)
Antifection

>  <Form> (410)
Free Base

>  <URL> (410)
http://www.selleckchem.com/products/Tebipenem-pivoxil(L-084).html

>  <CAS Number> (410)
161715-24-8

>  <ALogP> (410)
1.782

>  <HBA_Count> (410)
6

>  <HBD_Count> (410)
1

>  <Num_RotatableBonds> (410)
10

>  <Name> (410)
Tebipenem pivoxil.cdx

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (411)
411

>  <Formula> (411)
C7H17Cl2N2O3P

>  <MolWeight> (411)
279.101241

>  <Item Name> (411)
Cyclophosphamide monohydrate

>  <Catalog Number> (411)
S2057

>  <Synonyms> (411)
N/A

>  <Target> (411)
DNA alkylator

>  <Form> (411)
Monohydrate

>  <URL> (411)
http://www.selleckchem.com/products/cyclophosphamide-monohydrate.html

>  <CAS Number> (411)
6055-19-2

>  <ALogP> (411)
-0.063

>  <HBA_Count> (411)
2

>  <HBD_Count> (411)
1

>  <Num_RotatableBonds> (411)
5

>  <Name> (411)
Cyclophosphamide monohydrate.cdx

$$$$
LY2784544.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (412)
412

>  <Formula> (412)
C23H25ClFN7O

>  <MolWeight> (412)
469.9423032

>  <Item Name> (412)
Gandotinib (LY2784544)

>  <Catalog Number> (412)
S2179

>  <Synonyms> (412)
N/A

>  <Target> (412)
JAK

>  <Form> (412)
Free Base

>  <URL> (412)
http://www.selleckchem.com/products/LY2784544.html

>  <CAS Number> (412)
1229236-86-5

>  <ALogP> (412)
3.938

>  <HBA_Count> (412)
4

>  <HBD_Count> (412)
2

>  <Num_RotatableBonds> (412)
6

>  <Name> (412)
LY2784544.cdx

$$$$
MLN2238.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (413)
413

>  <Formula> (413)
C14H19BCl2N2O4

>  <MolWeight> (413)
361.02866

>  <Item Name> (413)
Ixazomib (MLN2238)

>  <Catalog Number> (413)
S2180

>  <Synonyms> (413)
N/A

>  <Target> (413)
Proteasome

>  <Form> (413)
Free Base

>  <URL> (413)
http://www.selleckchem.com/products/MLN-2238.html

>  <CAS Number> (413)
1072833-77-2

>  <ALogP> (413)
3.344

>  <HBA_Count> (413)
2

>  <HBD_Count> (413)
2

>  <Num_RotatableBonds> (413)
7

>  <Name> (413)
MLN2238.cdx

$$$$
DESLORATADINE (desloratadine).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (414)
414

>  <Formula> (414)
C19H19ClN2

>  <MolWeight> (414)
310.82056

>  <Item Name> (414)
Desloratadine

>  <Catalog Number> (414)
S4012

>  <Synonyms> (414)
N/A

>  <Target> (414)
Histamine Receptor

>  <Form> (414)
Free Base

>  <URL> (414)
http://www.selleckchem.com/products/desloratadine.html

>  <CAS Number> (414)
100643-71-8

>  <ALogP> (414)
4.213

>  <HBA_Count> (414)
1

>  <HBD_Count> (414)
1

>  <Num_RotatableBonds> (414)
0

>  <Name> (414)
DESLORATADINE (desloratadine).cdx

$$$$
Ornidazole.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (415)
415

>  <Formula> (415)
C7H10ClN3O3

>  <MolWeight> (415)
219.6256

>  <Item Name> (415)
Ornidazole

>  <Catalog Number> (415)
S3121

>  <Synonyms> (415)
N/A

>  <Target> (415)
Antifection

>  <Form> (415)
Free Base

>  <URL> (415)
http://www.selleckchem.com/products/ornidazole.html

>  <CAS Number> (415)
16773-42-5

>  <ALogP> (415)
0.357

>  <HBA_Count> (415)
1

>  <HBD_Count> (415)
1

>  <Num_RotatableBonds> (415)
4

>  <Name> (415)
Ornidazole.cdx

$$$$
Oxybutynin chloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (416)
416

>  <Formula> (416)
C22H32ClNO3

>  <MolWeight> (416)
393.94738

>  <Item Name> (416)
Oxybutynin chloride

>  <Catalog Number> (416)
S3117

>  <Synonyms> (416)
N/A

>  <Target> (416)
AChR

>  <Form> (416)
Chloride

>  <URL> (416)
http://www.selleckchem.com/products/oxybutynin-chloride.html

>  <CAS Number> (416)
1508-65-2

>  <ALogP> (416)
5.028

>  <HBA_Count> (416)
2

>  <HBD_Count> (416)
0

>  <Num_RotatableBonds> (416)
10

>  <Name> (416)
Oxybutynin chloride.cdx

$$$$
ivermectin.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (417)
417

>  <Formula> (417)
C48H74O14

>  <MolWeight> (417)
875.09276

>  <Item Name> (417)
Ivermectin

>  <Catalog Number> (417)
S1351

>  <Synonyms> (417)
Stromectol

>  <Target> (417)
Antifection

>  <Form> (417)
Free Base

>  <URL> (417)
http://www.selleckchem.com/products/Ivermectin.html

>  <CAS Number> (417)
70288-86-7

>  <ALogP> (417)
4.743

>  <HBA_Count> (417)
11

>  <HBD_Count> (417)
2

>  <Num_RotatableBonds> (417)
8

>  <Name> (417)
ivermectin.cdx

$$$$
AVC (sulfanilamide).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (418)
418

>  <Formula> (418)
C6H8N2O2S

>  <MolWeight> (418)
172.20492

>  <Item Name> (418)
Sulfanilamide

>  <Catalog Number> (418)
S1685

>  <Synonyms> (418)
N/A

>  <Target> (418)
Antifection

>  <Form> (418)
Free Base

>  <URL> (418)
http://www.selleckchem.com/products/Sulfanilamide.html

>  <CAS Number> (418)
63-74-1

>  <ALogP> (418)
-0.212

>  <HBA_Count> (418)
2

>  <HBD_Count> (418)
2

>  <Num_RotatableBonds> (418)
1

>  <Name> (418)
AVC (sulfanilamide).cdx

$$$$
Formestane.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (419)
419

>  <Formula> (419)
C19H26O3

>  <MolWeight> (419)
302.40794

>  <Item Name> (419)
Formestane

>  <Catalog Number> (419)
S2208

>  <Synonyms> (419)
Lentaron(R), 17-dione, CGP-32349, NSC 282175

>  <Target> (419)
Aromatase

>  <Form> (419)
Free Base

>  <URL> (419)
http://www.selleckchem.com/products/Formestane.html

>  <CAS Number> (419)
566-48-3

>  <ALogP> (419)
3.036

>  <HBA_Count> (419)
2

>  <HBD_Count> (419)
1

>  <Num_RotatableBonds> (419)
0

>  <Name> (419)
Formestane.cdx

$$$$
Mubritinib.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (420)
420

>  <Formula> (420)
C25H23F3N4O2

>  <MolWeight> (420)
468.4709296

>  <Item Name> (420)
Mubritinib (TAK 165)

>  <Catalog Number> (420)
S2216

>  <Synonyms> (420)
TAK 165, TAK165

>  <Target> (420)
HER2

>  <Form> (420)
Free Base

>  <URL> (420)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

>  <CAS Number> (420)
366017-09-6

>  <ALogP> (420)
5.844

>  <HBA_Count> (420)
5

>  <HBD_Count> (420)
0

>  <Num_RotatableBonds> (420)
11

>  <Name> (420)
Mubritinib.cdx

$$$$
irinotecan.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (421)
421

>  <Formula> (421)
C33H45ClN4O9

>  <MolWeight> (421)
677.1848

>  <Item Name> (421)
Irinotecan HCl Trihydrate (Campto)

>  <Catalog Number> (421)
S2217

>  <Synonyms> (421)
CPT 11, Camptosar, Campto, Irinotecan

>  <Target> (421)
Topoisomerase

>  <Form> (421)
HCl & trihydrate

>  <URL> (421)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

>  <CAS Number> (421)
136572-09-3

>  <ALogP> (421)
3.446

>  <HBA_Count> (421)
6

>  <HBD_Count> (421)
0

>  <Num_RotatableBonds> (421)
5

>  <Name> (421)
irinotecan.cdx

$$$$
Azithromycin.cdx
csChFnd80/08041714322D

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 35 30  1  0  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 35 38  1  6  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
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 42 43  1  0  0  0  0
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 45 46  1  0  0  0  0
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 43 48  1  1  0  0  0
 43 49  1  6  0  0  0
 44 50  1  6  0  0  0
 49 51  1  0  0  0  0
  5 52  1  1  0  0  0
 52 41  1  0  0  0  0
 30 53  1  1  0  0  0
 41 54  1  1  0  0  0
M  END
>  <Mol_ID> (422)
422

>  <Formula> (422)
C38H72N2O12

>  <MolWeight> (422)
748.98448

>  <Item Name> (422)
Azithromycin

>  <Catalog Number> (422)
s1835

>  <Synonyms> (422)
CP-62993, XZ-450

>  <Target> (422)
autophagy

>  <Form> (422)
Free Base

>  <URL> (422)
http://www.selleckchem.com/products/azithromycin-zithromax.h

>  <CAS Number> (422)
83905-01-5

>  <ALogP> (422)
2.078

>  <HBA_Count> (422)
7

>  <HBD_Count> (422)
3

>  <Num_RotatableBonds> (422)
7

>  <Name> (422)
Azithromycin.cdx

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/08041714322D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    1.4406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (423)
423

>  <Formula> (423)
C20H25ClN2O5

>  <MolWeight> (423)
408.8759

>  <Item Name> (423)
Amlodipine (Norvasc)

>  <Catalog Number> (423)
S1905

>  <Synonyms> (423)
Istin, Norvasc, Caduet

>  <Target> (423)
Calcium Channel

>  <Form> (423)
Free Base

>  <URL> (423)
http://www.selleckchem.com/products/Amlodipine(Norvasc).html

>  <CAS Number> (423)
88150-42-9

>  <ALogP> (423)
1.576

>  <HBA_Count> (423)
5

>  <HBD_Count> (423)
2

>  <Num_RotatableBonds> (423)
10

>  <Name> (423)
AMLODIPINE (amlodipine).cdx

$$$$
Cyclosporin A.cdx
csChFnd80/08041714322D

 85 85  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   12.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663   10.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1497   11.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788   11.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5788   12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   13.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   14.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455   15.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2873    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7121    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5619    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.1992    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4116    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9867    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7065    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1141    5.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5189    5.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8165    4.2098    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
  4  5  2  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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 17 13  1  1  0  0  0
 18 19  1  0  0  0  0
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  1 36  1  0  0  0  0
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 10 40  1  0  0  0  0
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 67 76  1  0  0  0  0
 71 77  1  0  0  0  0
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 68 79  1  0  0  0  0
 79 80  1  0  0  0  0
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M  END
>  <Mol_ID> (424)
424

>  <Formula> (424)
C62H111N11O12

>  <MolWeight> (424)
1202.61124

>  <Item Name> (424)
Cyclosporin A (Cyclosporine A)

>  <Catalog Number> (424)
S2286

>  <Synonyms> (424)
Cyclosporine A

>  <Target> (424)
phosphatase

>  <Form> (424)
Free Base

>  <URL> (424)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

>  <CAS Number> (424)
59865-13-3

>  <ALogP> (424)
4.333

>  <HBA_Count> (424)
11

>  <HBD_Count> (424)
5

>  <Num_RotatableBonds> (424)
15

>  <Name> (424)
Cyclosporin A.cdx

$$$$
DL-Carnitine hydrochloride.cdx
csChFnd80/08041714322D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.9313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.9313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2578    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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
M  END
>  <Mol_ID> (425)
425

>  <Formula> (425)
C7H16ClNO3

>  <MolWeight> (425)
197.65984

>  <Item Name> (425)
DL-Carnitine hydrochloride

>  <Catalog Number> (425)
S2293

>  <Synonyms> (425)
N/A

>  <Target> (425)
Others

>  <Form> (425)
Hydrochloride

>  <URL> (425)
http://www.selleckchem.com/products/DL-Carnitine-hydrochloride.html

>  <CAS Number> (425)
461-05-2

>  <ALogP> (425)
-4.49

>  <HBA_Count> (425)
1

>  <HBD_Count> (425)
1

>  <Num_RotatableBonds> (425)
4

>  <Name> (425)
DL-Carnitine hydrochloride.cdx

$$$$
Tolbutamide.cdx
csChFnd80/08041714322D

 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
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (426)
426

>  <Formula> (426)
C12H18N2O3S

>  <MolWeight> (426)
270.34792

>  <Item Name> (426)
Tolbutamide

>  <Catalog Number> (426)
S2443

>  <Synonyms> (426)
N/A

>  <Target> (426)
Potassium Channel

>  <Form> (426)
Free Base

>  <URL> (426)
http://www.selleckchem.com/products/tolbutamide.html

>  <CAS Number> (426)
64-77-7

>  <ALogP> (426)
2.336

>  <HBA_Count> (426)
3

>  <HBD_Count> (426)
2

>  <Num_RotatableBonds> (426)
5

>  <Name> (426)
Tolbutamide.cdx

$$$$
Nalidixic acid.cdx
csChFnd80/08041714322D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (427)
427

>  <Formula> (427)
C12H12N2O3

>  <MolWeight> (427)
232.23528

>  <Item Name> (427)
Nalidixic acid (NegGram)

>  <Catalog Number> (427)
S2328

>  <Synonyms> (427)
NegGram, Nevigramon, Nalidixin, Uronidix

>  <Target> (427)
Topoisomerase

>  <Form> (427)
Free Base

>  <URL> (427)
http://www.selleckchem.com/products/Nalidixic-acid(NegGram).html

>  <CAS Number> (427)
389-08-2

>  <ALogP> (427)
1.176

>  <HBA_Count> (427)
3

>  <HBD_Count> (427)
0

>  <Num_RotatableBonds> (427)
2

>  <Name> (427)
Nalidixic acid.cdx

$$$$
OROTIC ACID.cdx
csChFnd80/08041714322D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (428)
428

>  <Formula> (428)
C5H4N2O4

>  <MolWeight> (428)
156.09626

>  <Item Name> (428)
Orotic acid (6-Carboxyuracil)

>  <Catalog Number> (428)
S2336

>  <Synonyms> (428)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan

>  <Target> (428)
Others

>  <Form> (428)
Free Base

>  <URL> (428)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

>  <CAS Number> (428)
65-86-1

>  <ALogP> (428)
-1.152

>  <HBA_Count> (428)
3

>  <HBD_Count> (428)
2

>  <Num_RotatableBonds> (428)
1

>  <Name> (428)
OROTIC ACID.cdx

$$$$
Piperine.cdx
csChFnd80/08041714322D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 13  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (429)
429

>  <Formula> (429)
C17H19NO3

>  <MolWeight> (429)
285.33766

>  <Item Name> (429)
Piperine (1-Piperoylpiperidine)

>  <Catalog Number> (429)
S2344

>  <Synonyms> (429)
Piperin

>  <Target> (429)
P450 (e.g. CYP17)

>  <Form> (429)
Free Base

>  <URL> (429)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

>  <CAS Number> (429)
94-62-2

>  <ALogP> (429)
2.864

>  <HBA_Count> (429)
3

>  <HBD_Count> (429)
0

>  <Num_RotatableBonds> (429)
3

>  <Name> (429)
Piperine.cdx

$$$$
Rutin DAB10.cdx
csChFnd80/08041714322D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
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 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
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 23 40  1  6  0  0  0
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 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (430)
430

>  <Formula> (430)
C27H30O16

>  <MolWeight> (430)
610.5175

>  <Item Name> (430)
Rutin (Rutoside)

>  <Catalog Number> (430)
S2350

>  <Synonyms> (430)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin

>  <Target> (430)
NULL

>  <Form> (430)
Free Base

>  <URL> (430)
http://www.selleckchem.com/products/Rutin(Rutoside).html

>  <CAS Number> (430)
153-18-4

>  <ALogP> (430)
-1.158

>  <HBA_Count> (430)
6

>  <HBD_Count> (430)
10

>  <Num_RotatableBonds> (430)
6

>  <Name> (430)
Rutin DAB10.cdx

$$$$
Amantadine HCl.cdx
csChFnd80/08041714322D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (431)
431

>  <Formula> (431)
C10H18ClN

>  <MolWeight> (431)
187.70962

>  <Item Name> (431)
Amantadine hydrochloride (Symmetrel)

>  <Catalog Number> (431)
S2451

>  <Synonyms> (431)
Symmetrel

>  <Target> (431)
Dopamine Receptor

>  <Form> (431)
Hydrochloride

>  <URL> (431)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

>  <CAS Number> (431)
665-66-7

>  <ALogP> (431)
1.877

>  <HBA_Count> (431)
0

>  <HBD_Count> (431)
1

>  <Num_RotatableBonds> (431)
0

>  <Name> (431)
Amantadine HCl.cdx

$$$$
Amfebutamone HCl.cdx
csChFnd80/08041714322D

 17 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    3.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    5.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (432)
432

>  <Formula> (432)
C13H19Cl2NO

>  <MolWeight> (432)
276.20206

>  <Item Name> (432)
Amfebutamone (Bupropion) HCl

>  <Catalog Number> (432)
S2452

>  <Synonyms> (432)
Wellbutrin, Zyban, Budeprion

>  <Target> (432)
Dopamine Receptor

>  <Form> (432)
Hydrochloride

>  <URL> (432)
http://www.selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

>  <CAS Number> (432)
31677-93-7

>  <ALogP> (432)
3.501

>  <HBA_Count> (432)
1

>  <HBD_Count> (432)
1

>  <Num_RotatableBonds> (432)
4

>  <Name> (432)
Amfebutamone HCl.cdx

$$$$
Benserazide hydrochloride.cdx
csChFnd80/08041714322D

 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
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   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
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 16 17  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (433)
433

>  <Formula> (433)
C10H16ClN3O5

>  <MolWeight> (433)
293.70414

>  <Item Name> (433)
Benserazide HCl

>  <Catalog Number> (433)
S2453

>  <Synonyms> (433)
Serazide

>  <Target> (433)
Dopamine Receptor

>  <Form> (433)
Hydrochloride

>  <URL> (433)
selleckchem.com/products/Benserazide-hydrochloride(Serazide).html

>  <CAS Number> (433)
14919-77-8

>  <ALogP> (433)
-1.245

>  <HBA_Count> (433)
1

>  <HBD_Count> (433)
7

>  <Num_RotatableBonds> (433)
5

>  <Name> (433)
Benserazide hydrochloride.cdx

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/08041714322D

 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
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    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
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (434)
434

>  <Formula> (434)
C18H29ClN2O

>  <MolWeight> (434)
324.88866

>  <Item Name> (434)
Bupivacaine hydrochloride (Marcain)

>  <Catalog Number> (434)
S2454

>  <Synonyms> (434)
Marcain, Marcaine, Sensorcaine, Vivacaine

>  <Target> (434)
Sodium Channel

>  <Form> (434)
Hydrochloride

>  <URL> (434)
selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

>  <CAS Number> (434)
18010-40-7

>  <ALogP> (434)
4.692

>  <HBA_Count> (434)
1

>  <HBD_Count> (434)
1

>  <Num_RotatableBonds> (434)
5

>  <Name> (434)
Bupivacaine hydrochloride.cdx

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/08041714322D

 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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    0.0042    3.6122    0.0000 C   0  0  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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M  END
>  <Mol_ID> (435)
435

>  <Formula> (435)
C7H17ClN2O2

>  <MolWeight> (435)
196.67508

>  <Item Name> (435)
Bethanechol chloride

>  <Catalog Number> (435)
S2455

>  <Synonyms> (435)
N/A

>  <Target> (435)
AChR

>  <Form> (435)
quaternary-N Chloride salt

>  <URL> (435)
selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

>  <CAS Number> (435)
590-63-6

>  <ALogP> (435)
-3.702

>  <HBA_Count> (435)
2

>  <HBD_Count> (435)
1

>  <Num_RotatableBonds> (435)
4

>  <Name> (435)
Carbamyl-beta-methylcholine chloride.cdx

$$$$
Chlorpromazine HCl.cdx
csChFnd80/08041714322D

 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
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 14  9  1  0  0  0  0
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 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (436)
436

>  <Formula> (436)
C17H20Cl2N2S

>  <MolWeight> (436)
355.3251

>  <Item Name> (436)
Chlorpromazine HCl

>  <Catalog Number> (436)
S2456

>  <Synonyms> (436)
Promacid

>  <Target> (436)
Dopamine Receptor, Potassium Channel

>  <Form> (436)
Hydrochloride

>  <URL> (436)
http://www.selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

>  <CAS Number> (436)
69-09-0

>  <ALogP> (436)
5.121

>  <HBA_Count> (436)
0

>  <HBD_Count> (436)
0

>  <Num_RotatableBonds> (436)
4

>  <Name> (436)
Chlorpromazine HCl.cdx

$$$$
Clindamycin HCl.cdx
csChFnd80/08041714322D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.3521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331    3.9521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    5.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5618    6.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0477    2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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 23 26  1  0  0  0  0
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M  END
>  <Mol_ID> (437)
437

>  <Formula> (437)
C18H34Cl2N2O5S

>  <MolWeight> (437)
461.44396

>  <Item Name> (437)
Clindamycin hydrochloride (Dalacin)

>  <Catalog Number> (437)
S2457

>  <Synonyms> (437)
Dalacin, Duac, BenzaClin,Clindoxyl, Acanya

>  <Target> (437)
Antifection

>  <Form> (437)
Hydrochloride

>  <URL> (437)
http://www.selleckchem.com/products/Clindamycin-hydrochloride(Dalacin).html

>  <CAS Number> (437)
21462-39-5

>  <ALogP> (437)
1.659

>  <HBA_Count> (437)
2

>  <HBD_Count> (437)
4

>  <Num_RotatableBonds> (437)
7

>  <Name> (437)
Clindamycin HCl.cdx

$$$$
Clonidine HCl.cdx
csChFnd80/08041714322D

 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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    7.0571    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7333    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (438)
438

>  <Formula> (438)
C9H10Cl3N3

>  <MolWeight> (438)
266.5548

>  <Item Name> (438)
Clonidine hydrochloride (Catapres)

>  <Catalog Number> (438)
S2458

>  <Synonyms> (438)
Catapres

>  <Target> (438)
Adrenergic Receptor

>  <Form> (438)
Hydrochloride

>  <URL> (438)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

>  <CAS Number> (438)
4205-91-8

>  <ALogP> (438)
2.736

>  <HBA_Count> (438)
1

>  <HBD_Count> (438)
2

>  <Num_RotatableBonds> (438)
2

>  <Name> (438)
Clonidine HCl.cdx

$$$$
Clozapine.cdx
csChFnd80/08041714322D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.2701    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (439)
439

>  <Formula> (439)
C18H19ClN4

>  <MolWeight> (439)
326.82326

>  <Item Name> (439)
Clozapine (Clozaril)

>  <Catalog Number> (439)
S2459

>  <Synonyms> (439)
Leponex, Fazaclo

>  <Target> (439)
5-HT Receptor

>  <Form> (439)
Free Base

>  <URL> (439)
http://www.selleckchem.com/products/Clozapine(Clozaril).html

>  <CAS Number> (439)
5786-21-0

>  <ALogP> (439)
3.422

>  <HBA_Count> (439)
1

>  <HBD_Count> (439)
1

>  <Num_RotatableBonds> (439)
1

>  <Name> (439)
Clozapine.cdx

$$$$
Domperidone.cdx
csChFnd80/08041714322D

 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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M  END
>  <Mol_ID> (440)
440

>  <Formula> (440)
C22H24ClN5O2

>  <MolWeight> (440)
425.91126

>  <Item Name> (440)
Domperidone (Motilium)

>  <Catalog Number> (440)
S2461

>  <Synonyms> (440)
Motilium, Motillium, Motinorm, Costi

>  <Target> (440)
Dopamine Receptor

>  <Form> (440)
Free Base

>  <URL> (440)
http://www.selleckchem.com/products/Domperidone(Motilium).html

>  <CAS Number> (440)
57808-66-9

>  <ALogP> (440)
2.453

>  <HBA_Count> (440)
2

>  <HBD_Count> (440)
2

>  <Num_RotatableBonds> (440)
5

>  <Name> (440)
Domperidone.cdx

$$$$
Estriol.cdx
csChFnd80/08041714322D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (441)
441

>  <Formula> (441)
C18H24O3

>  <MolWeight> (441)
288.38136

>  <Item Name> (441)
Estriol

>  <Catalog Number> (441)
S2466

>  <Synonyms> (441)
Oestriol

>  <Target> (441)
Estrogen/progestogen Receptor

>  <Form> (441)
Free Base

>  <URL> (441)
http://www.selleckchem.com/products/Estriol(Oestriol).html

>  <CAS Number> (441)
50-27-1

>  <ALogP> (441)
2.871

>  <HBA_Count> (441)
0

>  <HBD_Count> (441)
3

>  <Num_RotatableBonds> (441)
0

>  <Name> (441)
Estriol.cdx

$$$$
Famciclovir.cdx
csChFnd80/08041714322D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.5253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    8.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    9.9580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (442)
442

>  <Formula> (442)
C14H19N5O4

>  <MolWeight> (442)
321.33176

>  <Item Name> (442)
Famciclovir (Famvir)

>  <Catalog Number> (442)
S2467

>  <Synonyms> (442)
Famvir

>  <Target> (442)
Antifection

>  <Form> (442)
Free Base

>  <URL> (442)
http://www.selleckchem.com/products/Famciclovir(Famvir).html

>  <CAS Number> (442)
104227-87-4

>  <ALogP> (442)
-0.294

>  <HBA_Count> (442)
7

>  <HBD_Count> (442)
1

>  <Num_RotatableBonds> (442)
9

>  <Name> (442)
Famciclovir.cdx

$$$$
Gallamine triethiodide.cdx
csChFnd80/08041714322D

 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
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   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
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   16.0787    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4310    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9535    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3264    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
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 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
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 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (443)
443

>  <Formula> (443)
C30H60I3N3O3

>  <MolWeight> (443)
891.52911

>  <Item Name> (443)
Gallamine triethiodide (Flaxedil)

>  <Catalog Number> (443)
S2471

>  <Synonyms> (443)
Flaxedil

>  <Target> (443)
AChR

>  <Form> (443)
tri-quaternary-N iodide salt

>  <URL> (443)
http://www.selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

>  <CAS Number> (443)
65-29-2

>  <ALogP> (443)
-8.065

>  <HBA_Count> (443)
3

>  <HBD_Count> (443)
0

>  <Num_RotatableBonds> (443)
21

>  <Name> (443)
Gallamine triethiodide.cdx

$$$$
Imatinib.cdx
csChFnd80/08041714322D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 14  7  1  0  0  0  0
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 19  9  1  0  0  0  0
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 36 31  1  0  0  0  0
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M  END
>  <Mol_ID> (444)
444

>  <Formula> (444)
C29H31N7O

>  <MolWeight> (444)
493.60274

>  <Item Name> (444)
Imatinib (STI571)

>  <Catalog Number> (444)
S2475

>  <Synonyms> (444)
STI571, Glivec

>  <Form> (444)
Free Base

>  <URL> (444)
http://www.selleckchem.com/products/Imatinib(STI571).html

>  <CAS Number> (444)
152459-95-5

>  <ALogP> (444)
4.22

>  <HBA_Count> (444)
4

>  <HBD_Count> (444)
2

>  <Num_RotatableBonds> (444)
7

>  <Name> (444)
Imatinib.cdx

$$$$
Lincomycin  HCl.cdx
csChFnd80/08041714322D

 29 29  0  0  0  0  0  0  0  0999 V2000
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  6 28  1  6  0  0  0
M  END
>  <Mol_ID> (445)
445

>  <Formula> (445)
C18H35ClN2O6S

>  <MolWeight> (445)
442.9983

>  <Item Name> (445)
Lincomycin hydrochloride (Lincocin)

>  <Catalog Number> (445)
S2479

>  <Synonyms> (445)
Lincocin

>  <Target> (445)
Antifection

>  <Form> (445)
Hydrochloride

>  <URL> (445)
http://www.selleckchem.com/products/Lincomycin-hydrochloride(Lincocin).html

>  <CAS Number> (445)
859-18-7

>  <ALogP> (445)
0.454

>  <HBA_Count> (445)
2

>  <HBD_Count> (445)
5

>  <Num_RotatableBonds> (445)
7

>  <Name> (445)
Lincomycin  HCl.cdx

$$$$
Loperamide HCl.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (446)
446

>  <Formula> (446)
C29H34Cl2N2O2

>  <MolWeight> (446)
513.49846

>  <Item Name> (446)
Loperamide hydrochloride

>  <Catalog Number> (446)
S2480

>  <Synonyms> (446)
N/A

>  <Target> (446)
Opioid Receptor

>  <Form> (446)
Hydrochloride

>  <URL> (446)
http://www.selleckchem.com/products/Loperamide-hydrochloride.html

>  <CAS Number> (446)
34552-83-5

>  <ALogP> (446)
5.017

>  <HBA_Count> (446)
1

>  <HBD_Count> (446)
0

>  <Num_RotatableBonds> (446)
7

>  <Name> (446)
Loperamide HCl.cdx

$$$$
Manidipine.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (447)
447

>  <Formula> (447)
C35H38N4O6

>  <MolWeight> (447)
610.69942

>  <Item Name> (447)
Manidipine (Manyper)

>  <Catalog Number> (447)
S2481

>  <Synonyms> (447)
Artedil, Iperten

>  <Target> (447)
Calcium Channel

>  <Form> (447)
Free Base

>  <URL> (447)
http://www.selleckchem.com/products/Manidipine(Manyper).html

>  <CAS Number> (447)
89226-50-6

>  <ALogP> (447)
5.058

>  <HBA_Count> (447)
4

>  <HBD_Count> (447)
1

>  <Num_RotatableBonds> (447)
12

>  <Name> (447)
Manidipine.cdx

$$$$
PCI-32765.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (448)
448

>  <Formula> (448)
C25H24N6O2

>  <MolWeight> (448)
440.49706

>  <Item Name> (448)
PCI-32765 (Ibrutinib)

>  <Catalog Number> (448)
S2680

>  <Synonyms> (448)
N/A

>  <Target> (448)
Src

>  <Form> (448)
Free Base

>  <URL> (448)
http://www.selleckchem.com/products/pci-32765.html

>  <CAS Number> (448)
936563-96-1

>  <ALogP> (448)
3.985

>  <HBA_Count> (448)
5

>  <HBD_Count> (448)
1

>  <Num_RotatableBonds> (448)
5

>  <Name> (448)
PCI-32765.cdx

$$$$
Manidipine HCl.cdx
csChFnd80/08041714322D

 47 49  0  0  0  0  0  0  0  0999 V2000
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    3.6289    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200   13.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 34  1  0  0  0  0
 35 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 35  1  0  0  0  0
M  END
>  <Mol_ID> (449)
449

>  <Formula> (449)
C35H40Cl2N4O6

>  <MolWeight> (449)
683.6213

>  <Item Name> (449)
Manidipine dihydrochloride (CV-4093)

>  <Catalog Number> (449)
S2482

>  <Synonyms> (449)
N/A

>  <Target> (449)
Calcium Channel

>  <Form> (449)
Dihydrochloride

>  <URL> (449)
http://www.selleckchem.com/products/Manidipine-dihydrochloride(CV-4093).html

>  <CAS Number> (449)
89226-75-5

>  <ALogP> (449)
5.822

>  <HBA_Count> (449)
4

>  <HBD_Count> (449)
1

>  <Num_RotatableBonds> (449)
12

>  <Name> (449)
Manidipine HCl.cdx

$$$$
Milrinone.cdx
csChFnd80/08041714322D

 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> (450)
450

>  <Formula> (450)
C12H9N3O

>  <MolWeight> (450)
211.21936

>  <Item Name> (450)
Milrinone (Primacor)

>  <Catalog Number> (450)
S2484

>  <Synonyms> (450)
Primacor

>  <Target> (450)
ATPase

>  <Form> (450)
Free Base

>  <URL> (450)
http://www.selleckchem.com/products/Milrinone(Primacor).html

>  <CAS Number> (450)
78415-72-2

>  <ALogP> (450)
0.356

>  <HBA_Count> (450)
2

>  <HBD_Count> (450)
1

>  <Num_RotatableBonds> (450)
1

>  <Name> (450)
Milrinone.cdx

$$$$

csChFnd80/08041714322D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.8002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -3.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -9.1100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (451)
451

>  <Formula> (451)
C22H30Cl2N4O6

>  <MolWeight> (451)
517.4028

>  <Item Name> (451)
Mitoxantrone 2HCl

>  <Catalog Number> (451)
S2485

>  <Synonyms> (451)
Novantrone

>  <Target> (451)
Topoisomerase

>  <Form> (451)
Dihydrochloride

>  <URL> (451)
http://www.selleckchem.com/products/Mitoxantrone.html

>  <CAS Number> (451)
70476-82-3

>  <ALogP> (451)
0.832

>  <HBA_Count> (451)
2

>  <HBD_Count> (451)
8

>  <Num_RotatableBonds> (451)
12

$$$$
Moroxydine HCl.cdx
csChFnd80/08041714322D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014    1.3417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (452)
452

>  <Formula> (452)
C6H14ClN5O

>  <MolWeight> (452)
207.66126

>  <Item Name> (452)
Moroxydine HCl

>  <Catalog Number> (452)
S2486

>  <Synonyms> (452)
N/A

>  <Target> (452)
Antifection

>  <Form> (452)
Hydrochloride

>  <URL> (452)
http://www.selleckchem.com/products/Moroxydine-hydrochloride.html

>  <CAS Number> (452)
3160-91-6

>  <ALogP> (452)
-0.672

>  <HBA_Count> (452)
1

>  <HBD_Count> (452)
2

>  <Num_RotatableBonds> (452)
3

>  <Name> (452)
Moroxydine HCl.cdx

$$$$
Mycophenolic acid.cdx
csChFnd80/08041714322D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (453)
453

>  <Formula> (453)
C17H20O6

>  <MolWeight> (453)
320.3371

>  <Item Name> (453)
Mycophenolic acid

>  <Catalog Number> (453)
S2487

>  <Synonyms> (453)
Mycophenolate

>  <Target> (453)
Dehydrogenase

>  <Form> (453)
Free Base

>  <URL> (453)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

>  <CAS Number> (453)
24280-93-1

>  <ALogP> (453)
3.157

>  <HBA_Count> (453)
4

>  <HBD_Count> (453)
1

>  <Num_RotatableBonds> (453)
6

>  <Name> (453)
Mycophenolic acid.cdx

$$$$
nateglinide.cdx
csChFnd80/08041714322D

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (454)
454

>  <Formula> (454)
C19H27NO3

>  <MolWeight> (454)
317.42258

>  <Item Name> (454)
Nateglinide (Starlix)

>  <Catalog Number> (454)
S2489

>  <Synonyms> (454)
Starlix

>  <Target> (454)
Potassium Channel

>  <Form> (454)
Free Base

>  <URL> (454)
http://www.selleckchem.com/products/Nateglinide(Starlix).html

>  <CAS Number> (454)
105816-04-4

>  <ALogP> (454)
3.981

>  <HBA_Count> (454)
2

>  <HBD_Count> (454)
1

>  <Num_RotatableBonds> (454)
6

>  <Name> (454)
nateglinide.cdx

$$$$
Itraconazole.cdx
csChFnd80/08041714322D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6321    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    3.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0239    0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9152    1.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.1897    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3184    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7360    5.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    4.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4045    3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    6.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.1146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    7.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    8.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (455)
455

>  <Formula> (455)
C35H38Cl2N8O4

>  <MolWeight> (455)
705.63342

>  <Item Name> (455)
Itraconazole (Sporanox)

>  <Catalog Number> (455)
S2476

>  <Synonyms> (455)
Sporanox

>  <Target> (455)
P450 (e.g. CYP17)

>  <Form> (455)
Free Base

>  <URL> (455)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

>  <CAS Number> (455)
84625-61-6

>  <ALogP> (455)
6.434

>  <HBA_Count> (455)
7

>  <HBD_Count> (455)
0

>  <Num_RotatableBonds> (455)
11

>  <Name> (455)
Itraconazole.cdx

$$$$
Nitrendipine.cdx
csChFnd80/08041714322D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (456)
456

>  <Formula> (456)
C18H20N2O6

>  <MolWeight> (456)
360.3612

>  <Item Name> (456)
Nitrendipine

>  <Catalog Number> (456)
S2491

>  <Synonyms> (456)
N/A

>  <Target> (456)
Calcium Channel

>  <Form> (456)
Free Base

>  <URL> (456)
http://www.selleckchem.com/products/Nitrendipine.html

>  <CAS Number> (456)
39562-70-4

>  <ALogP> (456)
2.115

>  <HBA_Count> (456)
4

>  <HBD_Count> (456)
1

>  <Num_RotatableBonds> (456)
7

>  <Name> (456)
Nitrendipine.cdx

$$$$
Novobiocin sodium.cdx
csChFnd80/08041714322D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (457)
457

>  <Formula> (457)
C31H35N2NaO11

>  <MolWeight> (457)
634.60617

>  <Item Name> (457)
Novobiocin sodium (Albamycin)

>  <Catalog Number> (457)
S2492

>  <Synonyms> (457)
Albamycin, Cathomycin

>  <Target> (457)
Topoisomerase

>  <Form> (457)
Sodium Salt

>  <URL> (457)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

>  <CAS Number> (457)
1476-53-5

>  <ALogP> (457)
2.747

>  <HBA_Count> (457)
8

>  <HBD_Count> (457)
4

>  <Num_RotatableBonds> (457)
9

>  <Name> (457)
Novobiocin sodium.cdx

$$$$
Olanzapine.cdx
csChFnd80/08041714322D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4536    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (458)
458

>  <Formula> (458)
C17H20N4S

>  <MolWeight> (458)
312.4325

>  <Item Name> (458)
Olanzapine (Zyprexa)

>  <Catalog Number> (458)
S2493

>  <Synonyms> (458)
Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera

>  <Target> (458)
5-HT Receptor, Dopamine Receptor

>  <Form> (458)
Free Base

>  <URL> (458)
http://www.selleckchem.com/products/Olanzapine(Zyprexa).html

>  <CAS Number> (458)
132539-06-1

>  <ALogP> (458)
2.69

>  <HBA_Count> (458)
1

>  <HBD_Count> (458)
1

>  <Num_RotatableBonds> (458)
1

>  <Name> (458)
Olanzapine.cdx

$$$$
Olopatadine HCl.cdx
csChFnd80/08041714322D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    8.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1452    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9410    4.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2287    6.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7551    0.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (459)
459

>  <Formula> (459)
C21H24ClNO3

>  <MolWeight> (459)
373.87316

>  <Item Name> (459)
Olopatadine hydrochloride (Opatanol)

>  <Catalog Number> (459)
S2494

>  <Synonyms> (459)
Opatanol, Pataday, Patanase, Allelock

>  <Target> (459)
Histamine Receptor

>  <Form> (459)
Hydrochloride

>  <URL> (459)
http://www.selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

>  <CAS Number> (459)
140462-76-6

>  <ALogP> (459)
0.92

>  <HBA_Count> (459)
2

>  <HBD_Count> (459)
0

>  <Num_RotatableBonds> (459)
5

>  <Name> (459)
Olopatadine HCl.cdx

$$$$
Oxymetazoline HCl.cdx
csChFnd80/08041714322D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    3.0181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    4.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    5.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    4.9798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
M  END
>  <Mol_ID> (460)
460

>  <Formula> (460)
C16H25ClN2O

>  <MolWeight> (460)
296.8355

>  <Item Name> (460)
Oxymetazoline hydrochloride

>  <Catalog Number> (460)
S2495

>  <Synonyms> (460)
N/A

>  <Target> (460)
Adrenergic Receptor

>  <Form> (460)
Hydrochloride

>  <URL> (460)
http://www.selleckchem.com/products/Oxymetazoline-hydrochloride.html

>  <CAS Number> (460)
2315-02-8

>  <ALogP> (460)
3.664

>  <HBA_Count> (460)
1

>  <HBD_Count> (460)
2

>  <Num_RotatableBonds> (460)
3

>  <Name> (460)
Oxymetazoline HCl.cdx

$$$$
Ozagrel.cdx
csChFnd80/08041714322D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (461)
461

>  <Formula> (461)
C13H12N2O2

>  <MolWeight> (461)
228.24658

>  <Item Name> (461)
Ozagrel

>  <Catalog Number> (461)
S2496

>  <Synonyms> (461)
OKY 046

>  <Target> (461)
Factor Xa

>  <Form> (461)
Free Base

>  <URL> (461)
http://www.selleckchem.com/products/Ozagrel.html

>  <CAS Number> (461)
82571-53-7

>  <ALogP> (461)
1.604

>  <HBA_Count> (461)
2

>  <HBD_Count> (461)
0

>  <Num_RotatableBonds> (461)
4

>  <Name> (461)
Ozagrel.cdx

$$$$
Pancuronium bromide.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (462)
462

>  <Formula> (462)
C35H60Br2N2O4

>  <MolWeight> (462)
732.6699

>  <Item Name> (462)
Pancuronium dibromide

>  <Catalog Number> (462)
S2497

>  <Synonyms> (462)
N/A

>  <Target> (462)
AChR

>  <Form> (462)
di-quaternary-N bromide salt

>  <URL> (462)
http://www.selleckchem.com/products/Pancuronium-bromide(Pavulon).html

>  <CAS Number> (462)
15500-66-0

>  <ALogP> (462)
-2.043

>  <HBA_Count> (462)
4

>  <HBD_Count> (462)
0

>  <Num_RotatableBonds> (462)
6

>  <Name> (462)
Pancuronium bromide.cdx

$$$$
GSK2126458.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (463)
463

>  <Formula> (463)
C25H17F2N5O3S

>  <MolWeight> (463)
505.4959864

>  <Item Name> (463)
Omipalisib (GSK2126458, GSK458)

>  <Catalog Number> (463)
S2658

>  <Synonyms> (463)
N/A

>  <Target> (463)
PI3K, mTOR

>  <Form> (463)
Free Base

>  <URL> (463)
http://www.selleckchem.com/products/gsk2126458.html

>  <CAS Number> (463)
1086062-66-9

>  <ALogP> (463)
3.705

>  <HBA_Count> (463)
7

>  <HBD_Count> (463)
1

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6

>  <Name> (463)
GSK2126458.cdx

$$$$
Racecadotril.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (464)
464

>  <Formula> (464)
C21H23NO4S

>  <MolWeight> (464)
385.47662

>  <Item Name> (464)
Racecadotril (Acetorphan)

>  <Catalog Number> (464)
S2503

>  <Synonyms> (464)
Acetorphan

>  <Target> (464)
Opioid Receptor

>  <Form> (464)
Free Base

>  <URL> (464)
http://www.selleckchem.com/products/Racecadotril(Acetorphan).html

>  <CAS Number> (464)
81110-73-8

>  <ALogP> (464)
3.128

>  <HBA_Count> (464)
4

>  <HBD_Count> (464)
1

>  <Num_RotatableBonds> (464)
11

>  <Name> (464)
Racecadotril.cdx

$$$$
Ribavirin.cdx
csChFnd80/08041714322D

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    6.4838    7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107    8.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    8.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  4  8  1  6  0  0  0
  3  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (465)
465

>  <Formula> (465)
C8H12N4O5

>  <MolWeight> (465)
244.20468

>  <Item Name> (465)
Ribavirin (Copegus)

>  <Catalog Number> (465)
S2504

>  <Synonyms> (465)
Rebetol, Ribasphere, Vilona, Virazole

>  <Target> (465)
Antifection

>  <Form> (465)
Free Base

>  <URL> (465)
http://www.selleckchem.com/products/Ribavirin(Copegus).html

>  <CAS Number> (465)
36791-04-5

>  <ALogP> (465)
-2.745

>  <HBA_Count> (465)
4

>  <HBD_Count> (465)
4

>  <Num_RotatableBonds> (465)
3

>  <Name> (465)
Ribavirin.cdx

$$$$
Rosiglitazone maleate.cdx
csChFnd80/08041714322D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    8.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3073    8.0933    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.4537    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    6.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    8.6628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9106    7.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    5.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5951    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (466)
466

>  <Formula> (466)
C22H23N3O7S

>  <MolWeight> (466)
473.49892

>  <Item Name> (466)
Rosiglitazone maleate

>  <Catalog Number> (466)
S2505

>  <Synonyms> (466)
N/A

>  <Target> (466)
PPAR

>  <Form> (466)
Maleate

>  <URL> (466)
http://www.selleckchem.com/products/Rosiglitazone-maleate.html

>  <CAS Number> (466)
155141-29-0

>  <ALogP> (466)
3.307

>  <HBA_Count> (466)
6

>  <HBD_Count> (466)
1

>  <Num_RotatableBonds> (466)
9

>  <Name> (466)
Rosiglitazone maleate.cdx

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/08041714322D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0387    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8305    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    5.4492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3953    6.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6783    6.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0998    8.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6683    7.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    9.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    6.9076    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 16 21  1  6  0  0  0
 15 22  1  6  0  0  0
 14 23  1  6  0  0  0
 15 24  1  0  0  0  0
 24 14  1  0  0  0  0
 17 25  1  0  0  0  0
 13 26  1  1  0  0  0
M  END
>  <Mol_ID> (467)
467

>  <Formula> (467)
C17H22BrNO4

>  <MolWeight> (467)
384.26488

>  <Item Name> (467)
Scopolamine hydrobromide

>  <Catalog Number> (467)
S2508

>  <Synonyms> (467)
N/A

>  <Target> (467)
AChR

>  <Form> (467)
Hydrobromide

>  <URL> (467)
http://www.selleckchem.com/products/Scopolamine-hydrobromide.html

>  <CAS Number> (467)
114-49-8

>  <ALogP> (467)
1.314

>  <HBA_Count> (467)
3

>  <HBD_Count> (467)
1

>  <Num_RotatableBonds> (467)
5

>  <Name> (467)
Scopolamine hydrobromide.cdx

$$$$
Sotalol HCl.cdx
csChFnd80/08041714322D

 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
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    7.6878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7878    3.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    2.7834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7003    3.4834    0.0000 O   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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (468)
468

>  <Formula> (468)
C12H21ClN2O3S

>  <MolWeight> (468)
308.82474

>  <Item Name> (468)
Sotalol HCl

>  <Catalog Number> (468)
S2509

>  <Synonyms> (468)
Sotalex

>  <Target> (468)
Adrenergic Receptor

>  <Form> (468)
Hydrochloride

>  <URL> (468)
http://www.selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

>  <CAS Number> (468)
959-24-0

>  <ALogP> (468)
0.876

>  <HBA_Count> (468)
2

>  <HBD_Count> (468)
3

>  <Num_RotatableBonds> (468)
6

>  <Name> (468)
Sotalol HCl.cdx

$$$$
Spectinomycin  HCl.cdx
csChFnd80/08041714322D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.1417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    6.9417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    4.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6911    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  0  0  0  0
  9 16  1  1  0  0  0
  8 17  1  1  0  0  0
  3 18  1  1  0  0  0
  2 19  1  1  0  0  0
  1 20  1  1  0  0  0
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 13 23  1  6  0  0  0
  4 24  1  1  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
>  <Mol_ID> (469)
469

>  <Formula> (469)
C14H26Cl2N2O7

>  <MolWeight> (469)
405.27144

>  <Item Name> (469)
Spectinomycin 2HCl

>  <Catalog Number> (469)
S2510

>  <Synonyms> (469)
N/A

>  <Target> (469)
Antifection

>  <Form> (469)
dihydrochloride

>  <URL> (469)
www.selleckchem.com/products/Spectinomycin--hydrochloride.html

>  <CAS Number> (469)
21736-83-4

>  <ALogP> (469)
-1.566

>  <HBA_Count> (469)
4

>  <HBD_Count> (469)
4

>  <Num_RotatableBonds> (469)
2

>  <Name> (469)
Spectinomycin  HCl.cdx

$$$$
Terbinafine hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (470)
470

>  <Formula> (470)
C21H26ClN

>  <MolWeight> (470)
327.89084

>  <Item Name> (470)
Terbinafine hydrochloride (Lamisil)

>  <Catalog Number> (470)
S2557

>  <Synonyms> (470)
Zabel

>  <Target> (470)
Antifection

>  <Form> (470)
Hydrochloride

>  <URL> (470)
www.selleckchem.com/products/Terbinafine-hydrochloride(Zabel).html

>  <CAS Number> (470)
78628-80-5

>  <ALogP> (470)
5.717

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0

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0

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6

>  <Name> (470)
Terbinafine hydrochloride.cdx

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (471)
471

>  <Formula> (471)
C23H39ClN6O7S

>  <MolWeight> (471)
579.10976

>  <Item Name> (471)
Vardenafil Hydrochloride Trihydrate (Vivanza

>  <Catalog Number> (471)
S2515

>  <Synonyms> (471)
Levitra

>  <Target> (471)
PDE

>  <Form> (471)
Hydrochloride trihydrate

>  <URL> (471)
http://www.selleckchem.com/products/Vardenafil(Vivanza).html

>  <CAS Number> (471)
330808-88-3

>  <ALogP> (471)
2.109

>  <HBA_Count> (471)
6

>  <HBD_Count> (471)
1

>  <Num_RotatableBonds> (471)
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>  <Name> (471)
Vardenafil hydrochloride trihydrate.cdx

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (472)
472

>  <Formula> (472)
C20H24ClN

>  <MolWeight> (472)
313.86426

>  <Item Name> (472)
Maprotiline hydrochloride

>  <Catalog Number> (472)
S2517

>  <Synonyms> (472)
Deprilept, Ludiomil, Psymion

>  <Target> (472)
Reuptake inhibitor

>  <Form> (472)
Hydrochloride

>  <URL> (472)
http://www.selleckchem.com/products/Maprotiline-hydrochloride.html

>  <CAS Number> (472)
10347-81-6

>  <ALogP> (472)
4.498

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0

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>  <Name> (472)
Maprotiline hydrochloride.cdx

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (473)
473

>  <Formula> (473)
C14H15ClN2

>  <MolWeight> (473)
246.7353

>  <Item Name> (473)
Naphazoline hydrochloride (Naphcon)

>  <Catalog Number> (473)
S2519

>  <Synonyms> (473)
Naphcon, Albalon

>  <Target> (473)
Adrenergic Receptor

>  <Form> (473)
Hydrochloride

>  <URL> (473)
http://www.selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

>  <CAS Number> (473)
550-99-2

>  <ALogP> (473)
2.442

>  <HBA_Count> (473)
1

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1

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>  <Name> (473)
Naphazoline hydrochloride.cdx

$$$$
Epinephrine bitartrate.cdx
csChFnd80/08041714322D

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 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (474)
474

>  <Formula> (474)
C13H19NO9

>  <MolWeight> (474)
333.29126

>  <Item Name> (474)
Epinephrine bitartrate (Adrenalinium)

>  <Catalog Number> (474)
S2521

>  <Synonyms> (474)
D02149, Adrenalinetartrate, Adrenaline tatrate, Epinephrine Acid Tartrate

>  <Target> (474)
Adrenergic Receptor

>  <Form> (474)
tartrate 

>  <URL> (474)
http://www.selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

>  <CAS Number> (474)
51-42-3

>  <ALogP> (474)
-3.996

>  <HBA_Count> (474)
2

>  <HBD_Count> (474)
6

>  <Num_RotatableBonds> (474)
6

>  <Name> (474)
Epinephrine bitartrate.cdx

$$$$
L-Adrenaline.cdx
csChFnd80/08041714322D

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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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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (475)
475

>  <Formula> (475)
C9H13NO3

>  <MolWeight> (475)
183.20442

>  <Item Name> (475)
L-Adrenaline (Epinephrine)

>  <Catalog Number> (475)
S2522

>  <Synonyms> (475)
Adrenaline, d-Adrenaline, Adnephrine, Adrenalin, Chelafrin, Epinefrina, Epinephran, Epirenan, Exadri

>  <Target> (475)
Adrenergic Receptor

>  <Form> (475)
Free Base

>  <URL> (475)
http://www.selleckchem.com/products/L-Adrenaline-Epinephrine.html

>  <CAS Number> (475)
51-43-4

>  <ALogP> (475)
0.372

>  <HBA_Count> (475)
0

>  <HBD_Count> (475)
4

>  <Num_RotatableBonds> (475)
3

>  <Name> (475)
L-Adrenaline.cdx

$$$$
Phenytoin sodium.cdx
csChFnd80/08041714322D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    0.0000    4.0322    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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 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
M  END
>  <Mol_ID> (476)
476

>  <Formula> (476)
C15H11N2NaO2

>  <MolWeight> (476)
274.24981

>  <Item Name> (476)
Phenytoin sodium (Dilantin)

>  <Catalog Number> (476)
S2524

>  <Synonyms> (476)
Aleviatin, Diphenylhydantoin sodium, Eptoin, Phenytoin soluble, Prompt; Phenytek

>  <Target> (476)
Sodium Channel

>  <Form> (476)
Sodium Salt

>  <URL> (476)
http://www.selleckchem.com/products/Phenytoin-sodium-Dilantin.html

>  <CAS Number> (476)
630-93-3

>  <ALogP> (476)
2.084

>  <HBA_Count> (476)
2

>  <HBD_Count> (476)
1

>  <Num_RotatableBonds> (476)
2

>  <Name> (476)
Phenytoin sodium.cdx

$$$$
Phenytoin.cdx
csChFnd80/08041714322D

 19 21  0  0  0  0  0  0  0  0999 V2000
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 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (477)
477

>  <Formula> (477)
C15H12N2O2

>  <MolWeight> (477)
252.26798

>  <Item Name> (477)
Phenytoin (Lepitoin)

>  <Catalog Number> (477)
S2525

>  <Synonyms> (477)
Di-Hydan, Dihycon, Dilabid, Diphedan, Diphenat, Diphenylan, Diphenylhydantoin, Hydantol, Lehydan, NS

>  <Target> (477)
Sodium Channel

>  <Form> (477)
Free Base

>  <URL> (477)
http://www.selleckchem.com/products/Phenytoin-Lepitoin.html

>  <CAS Number> (477)
57-41-0

>  <ALogP> (477)
2.105

>  <HBA_Count> (477)
2

>  <HBD_Count> (477)
2

>  <Num_RotatableBonds> (477)
2

>  <Name> (477)
Phenytoin.cdx

$$$$
Methacycline hydrochloride.cdx
csChFnd80/08041714322D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (478)
478

>  <Formula> (478)
C22H23ClN2O8

>  <MolWeight> (478)
478.87962

>  <Item Name> (478)
Methacycline hydrochloride (Physiomycine)

>  <Catalog Number> (478)
S2527

>  <Synonyms> (478)
Adriamicina, Ciclobiotic, Germiciclin, Londomycin, Metacyclin hydrochloride, Metadomus, Methacycline

>  <Target> (478)
Antifection

>  <Form> (478)
Hydrochloride

>  <URL> (478)
http://www.selleckchem.com/products/Methacycline-hydrochloride-Physiomycine.html

>  <CAS Number> (478)
3963-95-9

>  <ALogP> (478)
-0.565

>  <HBA_Count> (478)
3

>  <HBD_Count> (478)
5

>  <Num_RotatableBonds> (478)
2

>  <Name> (478)
Methacycline hydrochloride.cdx

$$$$
Ciclopirox.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (479)
479

>  <Formula> (479)
C12H17NO2

>  <MolWeight> (479)
207.26888

>  <Item Name> (479)
Ciclopirox (Penlac)

>  <Catalog Number> (479)
S2528

>  <Synonyms> (479)
Batrafen, Loprox, Mycoster, Stieprox, HOE 296b

>  <Target> (479)
ATPase

>  <Form> (479)
Free Base

>  <URL> (479)
http://www.selleckchem.com/products/Ciclopirox-Penlac.html

>  <CAS Number> (479)
29342-05-0

>  <ALogP> (479)
2.489

>  <HBA_Count> (479)
1

>  <HBD_Count> (479)
0

>  <Num_RotatableBonds> (479)
1

>  <Name> (479)
Ciclopirox.cdx

$$$$
Dopamine hydrochloride.cdx
csChFnd80/08041714322D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (480)
480

>  <Formula> (480)
C8H12ClNO2

>  <MolWeight> (480)
189.63938

>  <Item Name> (480)
Dopamine hydrochloride (Inotropin)

>  <Catalog Number> (480)
S2529

>  <Synonyms> (480)
ASL 279, Cardiosteril, Dopamine Fresenius, Dopastat, Intropin, Rascordin, Revivan, Tensamin

>  <Target> (480)
Dopamine Receptor

>  <Form> (480)
Hydrochloride

>  <URL> (480)
http://www.selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

>  <CAS Number> (480)
62-31-7

>  <ALogP> (480)
1.155

>  <HBA_Count> (480)
0

>  <HBD_Count> (480)
3

>  <Num_RotatableBonds> (480)
2

>  <Name> (480)
Dopamine hydrochloride.cdx

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/08041714322D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    4.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    0.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4784    2.6542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
  8 22  1  6  0  0  0
  9 23  1  6  0  0  0
M  END
>  <Mol_ID> (481)
481

>  <Formula> (481)
C17H22ClNO3

>  <MolWeight> (481)
323.81448

>  <Item Name> (481)
Ritodrine hydrochloride (Yutopar)

>  <Catalog Number> (481)
S2533

>  <Synonyms> (481)
DU 21220; Miolene; NSC 291565

>  <Target> (481)
Adrenergic Receptor

>  <Form> (481)
Hydrochloride

>  <URL> (481)
www.selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

>  <CAS Number> (481)
23239-51-2

>  <ALogP> (481)
3.037

>  <HBA_Count> (481)
0

>  <HBD_Count> (481)
4

>  <Num_RotatableBonds> (481)
6

>  <Name> (481)
Ritodrine hydrochloride.cdx

$$$$
Isoconazole nitrate.cdx
csChFnd80/08041714322D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8350    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    6.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.9277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    8.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    9.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653   10.6111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959   10.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.2325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8054    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8054    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (482)
482

>  <Formula> (482)
C18H15Cl4N3O4

>  <MolWeight> (482)
479.1414

>  <Item Name> (482)
Isoconazole nitrate (Travogen)

>  <Catalog Number> (482)
S2534

>  <Synonyms> (482)
Adestan G 100, Fazol, Gyno-Travogen, R 15454, Travogyn

>  <Target> (482)
Antifection

>  <Form> (482)
Nitrate

>  <URL> (482)
http://www.selleckchem.com/products/Isoconazole-nitrate-Travogen.html

>  <CAS Number> (482)
24168-96-5

>  <ALogP> (482)
4.387

>  <HBA_Count> (482)
2

>  <HBD_Count> (482)
0

>  <Num_RotatableBonds> (482)
6

>  <Name> (482)
Isoconazole nitrate.cdx

$$$$
Econazole nitrate.cdx
csChFnd80/08041714322D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7489    3.6750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.4465    4.8832    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.4465    2.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3537    3.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (483)
483

>  <Formula> (483)
C18H16Cl3N3O4

>  <MolWeight> (483)
444.69634

>  <Item Name> (483)
Econazole nitrate (Spectazole)

>  <Catalog Number> (483)
S2535

>  <Synonyms> (483)
Ecostatin, Epi-Pevaryl, Gyno-Pevaryl, Gynoryl, Ifenec, Micogin, NSC 243115, Palavale, Pevaryl

>  <Target> (483)
Calcium Channel

>  <Form> (483)
Nitrate

>  <URL> (483)
http://www.selleckchem.com/products/Econazole-nitrate-Spectazole.html

>  <CAS Number> (483)
24169-02-6

>  <ALogP> (483)
3.722

>  <HBA_Count> (483)
2

>  <HBD_Count> (483)
0

>  <Num_RotatableBonds> (483)
6

>  <Name> (483)
Econazole nitrate.cdx

$$$$
Miconazole.cdx
csChFnd80/08041714322D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    3.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    5.1169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    6.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 14  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
>  <Mol_ID> (484)
484

>  <Formula> (484)
C18H14Cl4N2O

>  <MolWeight> (484)
416.12856

>  <Item Name> (484)
Miconazole (Monistat)

>  <Catalog Number> (484)
S2536

>  <Synonyms> (484)
Daktarin IV, MJR 1762, Monistat IV, NSC 170986, R 18134, Zimybase

>  <Target> (484)
Others

>  <Form> (484)
Free Base

>  <URL> (484)
http://www.selleckchem.com/products/Miconazole-Monistat.html

>  <CAS Number> (484)
22916-47-8

>  <ALogP> (484)
5.645

>  <HBA_Count> (484)
2

>  <HBD_Count> (484)
0

>  <Num_RotatableBonds> (484)
6

>  <Name> (484)
Miconazole.cdx

$$$$
Secnidazole.cdx
csChFnd80/08041714322D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4680    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    5.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    3.8980    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9765    4.8348    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2272    2.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (485)
485

>  <Formula> (485)
C7H11N3O3

>  <MolWeight> (485)
185.18054

>  <Item Name> (485)
Secnidazole (Flagentyl)

>  <Catalog Number> (485)
S2537

>  <Synonyms> (485)
PM 185184, RP 14539, Sindose, Secnil

>  <Target> (485)
Antifection

>  <Form> (485)
Free Base

>  <URL> (485)
http://www.selleckchem.com/products/Secnidazole-Flagentyl.html

>  <CAS Number> (485)
3366-95-8

>  <ALogP> (485)
0.04

>  <HBA_Count> (485)
1

>  <HBD_Count> (485)
1

>  <Num_RotatableBonds> (485)
3

>  <Name> (485)
Secnidazole.cdx

$$$$
untitled.cdx
csChFnd80/08041714322D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.2951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  8 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 23  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (486)
486

>  <Formula> (486)
C19H18ClN3O5S

>  <MolWeight> (486)
435.88132

>  <Item Name> (486)
Rivaroxaban (Xarelto)

>  <Catalog Number> (486)
S3002

>  <Synonyms> (486)
N/A

>  <Target> (486)
Factor Xa

>  <Form> (486)
Free Base

>  <URL> (486)
http://www.selleckchem.com/products/Rivaroxaban.html

>  <CAS Number> (486)
366789-02-8

>  <ALogP> (486)
1.797

>  <HBA_Count> (486)
5

>  <HBD_Count> (486)
1

>  <Num_RotatableBonds> (486)
5

>  <Name> (486)
untitled.cdx

$$$$
fty720.cdx
csChFnd80/08041714322D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7701    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1950    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (487)
487

>  <Formula> (487)
C19H34ClNO2

>  <MolWeight> (487)
343.93176

>  <Item Name> (487)
Fingolimod (FTY720) HCl

>  <Catalog Number> (487)
S5002

>  <Synonyms> (487)
Gilenia

>  <Target> (487)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (487)
Hydrochloride

>  <URL> (487)
http://www.selleckchem.com/products/FTY720.html

>  <ALogP> (487)
4.58

>  <HBA_Count> (487)
0

>  <HBD_Count> (487)
3

>  <Num_RotatableBonds> (487)
12

>  <Name> (487)
fty720.cdx

$$$$
P.cdx
csChFnd80/08041714322D

 57 60  0  0  0  0  0  0  0  0999 V2000
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 49 50  1  0  0  0  0
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M  END
>  <Mol_ID> (488)
488

>  <Formula> (488)
C43H68ClNO11

>  <MolWeight> (488)
810.45312

>  <Item Name> (488)
Pimecrolimus

>  <Catalog Number> (488)
S5004

>  <Synonyms> (488)
Elidel, SDZ-ASM-981

>  <Target> (488)
Others

>  <Form> (488)
Free Base

>  <URL> (488)
http://www.selleckchem.com/products/Pimecrolimus.html

>  <CAS Number> (488)
137071-32-0

>  <ALogP> (488)
5.971

>  <HBA_Count> (488)
9

>  <HBD_Count> (488)
1

>  <Num_RotatableBonds> (488)
6

>  <Name> (488)
P.cdx

$$$$
CP-690550 citrate.cdx
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M  END
>  <Mol_ID> (489)
489

>  <Formula> (489)
C22H28N6O8

>  <MolWeight> (489)
504.49312

>  <Item Name> (489)
Tofacitinib citrate (CP-690550 citrate)

>  <Catalog Number> (489)
S5001

>  <Synonyms> (489)
N/A

>  <Target> (489)
JAK

>  <Form> (489)
Citrate

>  <URL> (489)
http://www.selleckchem.com/products/CP-690550.html

>  <CAS Number> (489)
540737-29-9

>  <ALogP> (489)
0.193

>  <HBA_Count> (489)
6

>  <HBD_Count> (489)
1

>  <Num_RotatableBonds> (489)
8

>  <Name> (489)
CP-690550 citrate.cdx

$$$$
Toremifene Citrate.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (490)
490

>  <Formula> (490)
C32H36ClNO8

>  <MolWeight> (490)
598.08314

>  <Item Name> (490)
Toremifene Citrate (Fareston, Acapodene)

>  <Catalog Number> (490)
S1776

>  <Synonyms> (490)
Fareston, Acapodene

>  <Target> (490)
Estrogen/progestogen Receptor

>  <Form> (490)
Citrate

>  <URL> (490)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

>  <CAS Number> (490)
89778-27-8

>  <ALogP> (490)
1.945

>  <HBA_Count> (490)
4

>  <HBD_Count> (490)
0

>  <Num_RotatableBonds> (490)
14

>  <Name> (490)
Toremifene Citrate.cdx

$$$$
CAL-1011.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (491)
491

>  <Formula> (491)
C22H18FN7O

>  <MolWeight> (491)
415.4230232

>  <Item Name> (491)
CAL-101 (GS-1101)

>  <Catalog Number> (491)
S2226

>  <Synonyms> (491)
CAL101

>  <Target> (491)
PI3K

>  <Form> (491)
Free Base

>  <URL> (491)
http://www.selleckchem.com/products/CAL-101.html

>  <CAS Number> (491)
870281-82-6

>  <ALogP> (491)
3.624

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5

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2

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5

>  <Name> (491)
CAL-1011.cdx

$$$$
BI 6727.cdx
csChFnd80/08041714322D

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 45 43  1  0  0  0  0
M  END
>  <Mol_ID> (492)
492

>  <Formula> (492)
C34H50N8O3

>  <MolWeight> (492)
618.8126

>  <Item Name> (492)
BI6727 (Volasertib)

>  <Catalog Number> (492)
S2235

>  <Synonyms> (492)
N/A

>  <Target> (492)
PLK

>  <Form> (492)
Free Base

>  <URL> (492)
http://www.selleckchem.com/products/BI6727-Volasertib.html

>  <CAS Number> (492)
755038-65-4

>  <ALogP> (492)
4.838

>  <HBA_Count> (492)
5

>  <HBD_Count> (492)
2

>  <Num_RotatableBonds> (492)
10

>  <Name> (492)
BI 6727.cdx

$$$$
Clomipramine hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (493)
493

>  <Formula> (493)
C19H24Cl2N2

>  <MolWeight> (493)
351.31326

>  <Item Name> (493)
Clomipramine hydrochloride (Anafranil)

>  <Catalog Number> (493)
S2541

>  <Synonyms> (493)
Anafranil

>  <Target> (493)
5-HT Receptor

>  <Form> (493)
Hydrochloride

>  <URL> (493)
http://www.selleckchem.com/products/Clomipramine-hydrochloride-Anafranil.html

>  <CAS Number> (493)
17321-77-6

>  <ALogP> (493)
5.434

>  <HBA_Count> (493)
0

>  <HBD_Count> (493)
0

>  <Num_RotatableBonds> (493)
4

>  <Name> (493)
Clomipramine hydrochloride.cdx

$$$$
Ceftiofur hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (494)
494

>  <Formula> (494)
C19H18ClN5O7S3

>  <MolWeight> (494)
560.02352

>  <Item Name> (494)
Ceftiofur hydrochloride

>  <Catalog Number> (494)
S2543

>  <Synonyms> (494)
N/A

>  <Target> (494)
Antifection

>  <Form> (494)
Hydrochloride

>  <URL> (494)
http://www.selleckchem.com/products/Ceftiofur-hydrochloride.html

>  <CAS Number> (494)
103980-44-5

>  <ALogP> (494)
1.09

>  <HBA_Count> (494)
8

>  <HBD_Count> (494)
2

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9

>  <Name> (494)
Ceftiofur hydrochloride.cdx

$$$$
Acetanilide.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (495)
495

>  <Formula> (495)
C8H9NO

>  <MolWeight> (495)
135.16316

>  <Item Name> (495)
Acetanilide (Antifebrin)

>  <Catalog Number> (495)
S2538

>  <Synonyms> (495)
N-phenylacetamide, Acetanil, Acetamidobenzene, Acetylaniline, NSC 7636

>  <Target> (495)
Others

>  <Form> (495)
Free Base

>  <URL> (495)
http://www.selleckchem.com/products/Acetanilide-Antifebrin.html

>  <CAS Number> (495)
103-84-4

>  <ALogP> (495)
0.95

>  <HBA_Count> (495)
1

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1

>  <Num_RotatableBonds> (495)
1

>  <Name> (495)
Acetanilide.cdx

$$$$
Phenformin hydrochloride.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (496)
496

>  <Formula> (496)
C10H16ClN5

>  <MolWeight> (496)
241.72054

>  <Item Name> (496)
Phenformin hydrochloride

>  <Catalog Number> (496)
S2542

>  <Synonyms> (496)
N/A

>  <Target> (496)
AMPK

>  <Form> (496)
Hydrochloride

>  <URL> (496)
http://www.selleckchem.com/products/Phenformin-hydrochloride.html

>  <CAS Number> (496)
834-28-6

>  <ALogP> (496)
1.339

>  <HBA_Count> (496)
0

>  <HBD_Count> (496)
3

>  <Num_RotatableBonds> (496)
6

>  <Name> (496)
Phenformin hydrochloride.cdx

$$$$
erythromycin.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (497)
497

>  <Formula> (497)
C37H67NO13

>  <MolWeight> (497)
733.92678

>  <Item Name> (497)
Erythromycin

>  <Catalog Number> (497)
s1635

>  <Synonyms> (497)
E-Mycin

>  <Target> (497)
Antifection

>  <Form> (497)
Free Base

>  <URL> (497)
http://www.selleckchem.com/products/Erythromycin(E-Mycin).ht

>  <CAS Number> (497)
114-07-8

>  <ALogP> (497)
1.792

>  <HBA_Count> (497)
8

>  <HBD_Count> (497)
3

>  <Num_RotatableBonds> (497)
7

>  <Name> (497)
erythromycin.cdx

$$$$
Nystatin A3.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (498)
498

>  <Formula> (498)
C53H85NO20

>  <MolWeight> (498)
1056.2367

>  <Item Name> (498)
Nystatin (Fungicidin)

>  <Catalog Number> (498)
S1934

>  <Synonyms> (498)
N/A

>  <Target> (498)
Others

>  <Form> (498)
Free Base

>  <URL> (498)
http://www.selleckchem.com/products/Nystatin(Mycostatin).htm

>  <CAS Number> (498)
62997-67-5

>  <ALogP> (498)
-2.265

>  <HBA_Count> (498)
8

>  <HBD_Count> (498)
11

>  <Num_RotatableBonds> (498)
5

>  <Name> (498)
Nystatin A3.cdx

$$$$
Trospium chloride.cdx
csChFnd80/08041714322D

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    6.4366    4.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4366    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   10.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483   11.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   11.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   10.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  1  0  0  0
  5 11  1  6  0  0  0
  9 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  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
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 22 23  2  0  0  0  0
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 16 24  2  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32  6  1  0  0  0  0
M  END
>  <Mol_ID> (499)
499

>  <Formula> (499)
C25H30ClNO3

>  <MolWeight> (499)
427.9636

>  <Item Name> (499)
Trospium chloride (Sanctura)

>  <Catalog Number> (499)
S2549

>  <Synonyms> (499)
Sanctura

>  <Target> (499)
AChR

>  <Form> (499)
quaternary-N chloride salt

>  <URL> (499)
http://www.selleckchem.com/products/Trospium-chloride-Sanctura.html

>  <CAS Number> (499)
10405-02-4

>  <ALogP> (499)
-0.324

>  <HBA_Count> (499)
2

>  <HBD_Count> (499)
0

>  <Num_RotatableBonds> (499)
5

>  <Name> (499)
Trospium chloride.cdx

$$$$
Tolterodine tartrate.cdx
csChFnd80/08041714322D

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    1.2124    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (500)
500

>  <Formula> (500)
C26H37NO7

>  <MolWeight> (500)
475.57448

>  <Item Name> (500)
Tolterodine tartrate (Detrol LA)

>  <Catalog Number> (500)
S2550

>  <Synonyms> (500)
Detrol LA, Kabi-2234, PNU-200583E

>  <Target> (500)
AChR

>  <Form> (500)
Tartrate

>  <URL> (500)
http://www.selleckchem.com/products/Tolterodine-tartrate-Detrol-LA.html

>  <CAS Number> (500)
124937-52-6

>  <ALogP> (500)
0.963

>  <HBA_Count> (500)
2

>  <HBD_Count> (500)
3

>  <Num_RotatableBonds> (500)
10

>  <Name> (500)
Tolterodine tartrate.cdx

$$$$
Clomifene citrate.cdx
csChFnd80/08041714322D

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    3.6373    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (501)
501

>  <Formula> (501)
C32H36ClNO8

>  <MolWeight> (501)
598.08314

>  <Item Name> (501)
Clomifene citrate (Serophene)

>  <Catalog Number> (501)
S2561

>  <Synonyms> (501)
Clomid, Serophene, Milophene

>  <Target> (501)
Estrogen/progestogen Receptor

>  <Form> (501)
Citrate

>  <URL> (501)
http://www.selleckchem.com/products/Clomifene-citrate-Serophene.html

>  <CAS Number> (501)
50-41-9

>  <ALogP> (501)
2.129

>  <HBA_Count> (501)
4

>  <HBD_Count> (501)
0

>  <Num_RotatableBonds> (501)
14

>  <Name> (501)
Clomifene citrate.cdx

$$$$
Cloxacillin sodium.cdx
csChFnd80/08041714322D

 32 33  0  0  0  0  0  0  0  0999 V2000
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  4 31  1  6  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (502)
502

>  <Formula> (502)
C19H19ClN3NaO6S

>  <MolWeight> (502)
475.87843

>  <Item Name> (502)
Cloxacillin sodium

>  <Catalog Number> (502)
S2564

>  <Synonyms> (502)
Cloxapen, Cloxacap, Orbenin

>  <Target> (502)
Antifection

>  <Form> (502)
Sodium Salt & hydrate

>  <URL> (502)
http://www.selleckchem.com/products/Cloxacillin-sodium-Cloxacap.html

>  <CAS Number> (502)
7081-44-9

>  <ALogP> (502)
0.619

>  <HBA_Count> (502)
4

>  <HBD_Count> (502)
1

>  <Num_RotatableBonds> (502)
4

>  <Name> (502)
Cloxacillin sodium.cdx

$$$$
Niacin(acid).cdx
csChFnd80/08041714322D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (503)
503

>  <Formula> (503)
C6H5NO2

>  <MolWeight> (503)
123.1094

>  <Item Name> (503)
Niacin (Nicotinic acid)

>  <Catalog Number> (503)
S1744

>  <Synonyms> (503)
Vitamin B3, Niacinamide, Nicotinic acid

>  <Target> (503)
Vitamin

>  <Form> (503)
Free Base

>  <URL> (503)
http://www.selleckchem.com/products/Niacin(Nicotinic-acid).html

>  <CAS Number> (503)
59-67-6

>  <ALogP> (503)
0.309

>  <HBA_Count> (503)
2

>  <HBD_Count> (503)
0

>  <Num_RotatableBonds> (503)
1

>  <Name> (503)
Niacin(acid).cdx

$$$$
Cortisone acetate.cdx
csChFnd80/08041714322D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
>  <Mol_ID> (504)
504

>  <Formula> (504)
C23H30O6

>  <MolWeight> (504)
402.4807

>  <Item Name> (504)
Cortisone acetate (Cortone)

>  <Catalog Number> (504)
S2559

>  <Synonyms> (504)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson

>  <Target> (504)
Glucocorticoid Receptor

>  <Form> (504)
Free Base

>  <URL> (504)
http://www.selleckchem.com/products/Cortisone-acetate-Cortone.html

>  <CAS Number> (504)
50-04-4

>  <ALogP> (504)
1.619

>  <HBA_Count> (504)
5

>  <HBD_Count> (504)
0

>  <Num_RotatableBonds> (504)
4

>  <Name> (504)
Cortisone acetate.cdx

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/08041714322D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    2.1000    0.0000 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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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (505)
505

>  <Formula> (505)
C11H18ClNO3

>  <MolWeight> (505)
247.71852

>  <Item Name> (505)
Isoprenaline hydrochloride

>  <Catalog Number> (505)
S2566

>  <Synonyms> (505)
Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747

>  <Target> (505)
Adrenergic Receptor

>  <Form> (505)
Hydrochloride

>  <URL> (505)
http://www.selleckchem.com/products/Isoprenaline-hydrochloride.html

>  <CAS Number> (505)
51-30-9

>  <ALogP> (505)
1.481

>  <HBA_Count> (505)
0

>  <HBD_Count> (505)
4

>  <Num_RotatableBonds> (505)
4

>  <Name> (505)
Isoprenaline hydrochloride.cdx

$$$$
Rosiglitazone.cdx
csChFnd80/08041714322D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (506)
506

>  <Formula> (506)
C18H19N3O3S

>  <MolWeight> (506)
357.42676

>  <Item Name> (506)
Rosiglitazone (Avandia)

>  <Catalog Number> (506)
S2556

>  <Synonyms> (506)
Avandia, BRL-49653

>  <Target> (506)
PPAR

>  <Form> (506)
Free Base

>  <URL> (506)
http://www.selleckchem.com/products/Rosiglitazone-Avandia.html

>  <CAS Number> (506)
122320-73-4

>  <ALogP> (506)
3.268

>  <HBA_Count> (506)
4

>  <HBD_Count> (506)
1

>  <Num_RotatableBonds> (506)
7

>  <Name> (506)
Rosiglitazone.cdx

$$$$
CX-4945.cdx
csChFnd80/08041714322D

 25 28  0  0  0  0  0  0  0  0999 V2000
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csChFnd80/08041714322D

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TAK700

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P450

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Free Base

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http://www.selleckchem.com/products/TAK-700.html

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566939-85-3

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TAK-700.cdx

$$$$
Apatinib.cdx
csChFnd80/08041714322D

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YN968D1

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VEGFR

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mesylate

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Apatinib.cdx

$$$$
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csChFnd80/08041714322D

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514

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Fluonex, Lidex, Lidex-E, Lonide, Lyderm

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Glucocorticoid Receptor

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Free Base

>  <URL> (514)
http://www.selleckchem.com/products/Fluocinonide(Vanos).html

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356-12-7

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LIDEX-E (fluocinonide).cdx

$$$$
Curcumin.cdx
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>  <Item Name> (515)
Curcumin

>  <Catalog Number> (515)
S1848

>  <Synonyms> (515)
Diferuloylmethane, Natural Yellow 3, C.I. 75300

>  <Target> (515)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (515)
Free Base

>  <URL> (515)
http://www.selleckchem.com/products/Curcumin.html

>  <CAS Number> (515)
458-37-7

>  <ALogP> (515)
3.573

>  <HBA_Count> (515)
3

>  <HBD_Count> (515)
3

>  <Num_RotatableBonds> (515)
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>  <Name> (515)
Curcumin.cdx

$$$$
Prednisolone acetate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (516)
516

>  <Formula> (516)
C23H30O6

>  <MolWeight> (516)
402.4807

>  <Item Name> (516)
Prednisolone acetate (Omnipred)

>  <Catalog Number> (516)
S2570

>  <Synonyms> (516)
Omnipred

>  <Target> (516)
Glucocorticoid Receptor

>  <Form> (516)
Free Base

>  <URL> (516)
http://www.selleckchem.com/products/Prednisolone-acetate-Omnipred.html

>  <CAS Number> (516)
52-21-1

>  <ALogP> (516)
1.639

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4

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1

>  <Num_RotatableBonds> (516)
4

>  <Name> (516)
Prednisolone acetate.cdx

$$$$
Dimethyl Fumarate.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (517)
517

>  <Formula> (517)
C6H8O4

>  <MolWeight> (517)
144.12532

>  <Item Name> (517)
Dimethyl Fumarate

>  <Catalog Number> (517)
S2586

>  <Synonyms> (517)
N/A

>  <Target> (517)
Others

>  <Form> (517)
Free Base

>  <URL> (517)
http://www.selleckchem.com/products/dimethyl-Fumarate.html

>  <CAS Number> (517)
624-49-7

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0.49

>  <HBA_Count> (517)
4

>  <HBD_Count> (517)
0

>  <Num_RotatableBonds> (517)
4

>  <Name> (517)
Dimethyl Fumarate.cdx

$$$$
GSK1120212.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (518)
518

>  <Formula> (518)
C26H23FIN5O4

>  <MolWeight> (518)
615.3947932

>  <Item Name> (518)
GSK1120212 (Trametinib)

>  <Catalog Number> (518)
S2673

>  <Synonyms> (518)
GSK212

>  <Target> (518)
MEK

>  <Form> (518)
Free Base

>  <URL> (518)
http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

>  <CAS Number> (518)
871700-17-3

>  <ALogP> (518)
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>  <Name> (518)
GSK1120212.cdx

$$$$
Ciprofibrate.cdx
csChFnd80/08041714322D

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519

>  <Formula> (519)
C13H14Cl2O3

>  <MolWeight> (519)
289.15446

>  <Item Name> (519)
Ciprofibrate

>  <Catalog Number> (519)
S2665

>  <Synonyms> (519)
N/A

>  <Target> (519)
PPAR

>  <Form> (519)
Free Base

>  <URL> (519)
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>  <CAS Number> (519)
52214-84-3

>  <ALogP> (519)
2.954

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>  <Name> (519)
Ciprofibrate.cdx

$$$$
Amoxicillin sodium.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (520)
520

>  <Formula> (520)
C16H18N3NaO5S

>  <MolWeight> (520)
387.38599

>  <Item Name> (520)
Amoxicillin sodium (Amox)

>  <Catalog Number> (520)
S2565

>  <Synonyms> (520)
Amoxycillin

>  <Target> (520)
Antifection

>  <Form> (520)
Sodium Salt

>  <URL> (520)
http://www.selleckchem.com/products/amoxicillin-(amox).html

>  <CAS Number> (520)
34642-77-8

>  <ALogP> (520)
-1.534

>  <HBA_Count> (520)
2

>  <HBD_Count> (520)
3

>  <Num_RotatableBonds> (520)
4

>  <Name> (520)
Amoxicillin sodium.cdx

$$$$
TG101348.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (521)
521

>  <Formula> (521)
C27H36N6O3S

>  <MolWeight> (521)
524.67814

>  <Item Name> (521)
Fedratinib (SAR302503, TG101348)

>  <Catalog Number> (521)
S2736

>  <Synonyms> (521)
N/A

>  <Target> (521)
JAK

>  <Form> (521)
Free Base

>  <URL> (521)
http://www.selleckchem.com/products/tg-101348.html

>  <CAS Number> (521)
936091-26-8

>  <ALogP> (521)
5.123

>  <HBA_Count> (521)
5

>  <HBD_Count> (521)
3

>  <Num_RotatableBonds> (521)
11

>  <Name> (521)
TG101348.cdx

$$$$
Brompheniramine maleate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (522)
522

>  <Formula> (522)
C20H23BrN2O4

>  <MolWeight> (522)
435.31162

>  <Item Name> (522)
Brompheniramine hydrogen maleate

>  <Catalog Number> (522)
S2585

>  <Synonyms> (522)
N/A

>  <Target> (522)
Histamine Receptor

>  <Form> (522)
Maleate

>  <URL> (522)
http://www.selleckchem.com/products/brompheniramine.html

>  <CAS Number> (522)
980-71-2

>  <ALogP> (522)
0.784

>  <HBA_Count> (522)
3

>  <HBD_Count> (522)
0

>  <Num_RotatableBonds> (522)
7

>  <Name> (522)
Brompheniramine maleate.cdx

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (523)
523

>  <Formula> (523)
C24H26N2O4

>  <MolWeight> (523)
406.47424

>  <Item Name> (523)
Carvedilol

>  <Catalog Number> (523)
S1831

>  <Synonyms> (523)
Coreg, Dilatrend

>  <Target> (523)
Adrenergic Receptor

>  <Form> (523)
Free Base

>  <URL> (523)
http://www.selleckchem.com/products/carvedilol.html

>  <CAS Number> (523)
72956-09-3

>  <ALogP> (523)
4.014

>  <HBA_Count> (523)
3

>  <HBD_Count> (523)
3

>  <Num_RotatableBonds> (523)
10

>  <Name> (523)
CARVEDILOL (carvedilol).cdx

$$$$
Amiloride hydrochloride dihydrate.cdx
csChFnd80/08041714322D

 18 15  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (524)
524

>  <Formula> (524)
C6H13Cl2N7O3

>  <MolWeight> (524)
302.11852

>  <Item Name> (524)
Amiloride hydrochloride dihydrate

>  <Catalog Number> (524)
S2560

>  <Synonyms> (524)
MK-870

>  <Target> (524)
Sodium Channel

>  <Form> (524)
hydrochloride & dihydrate

>  <URL> (524)
http://www.selleckchem.com/products/amilorida.html

>  <CAS Number> (524)
17440-83-4

>  <ALogP> (524)
-0.78

>  <HBA_Count> (524)
3

>  <HBD_Count> (524)
4

>  <Num_RotatableBonds> (524)
2

>  <Name> (524)
Amiloride hydrochloride dihydrate.cdx

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/08041714322D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 12  1  1  0  0  0
  8 13  1  6  0  0  0
M  END
>  <Mol_ID> (525)
525

>  <Formula> (525)
C9H14ClNO2

>  <MolWeight> (525)
203.66596

>  <Item Name> (525)
Phenylephrine hydrochloride

>  <Catalog Number> (525)
S2569

>  <Synonyms> (525)
N/A

>  <Target> (525)
Adrenergic Receptor

>  <Form> (525)
Hydrochloride

>  <URL> (525)
http://www.selleckchem.com/products/Phenylephrine-hydrochloride.html

>  <CAS Number> (525)
61-76-7

>  <ALogP> (525)
0.997

>  <HBA_Count> (525)
0

>  <HBD_Count> (525)
3

>  <Num_RotatableBonds> (525)
3

>  <Name> (525)
Phenylephrine hydrochloride.cdx

$$$$
Medroxyprogesterone acetate.cdx
csChFnd80/08041714322D

 31 34  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> (526)
526

>  <Formula> (526)
C24H34O4

>  <MolWeight> (526)
386.52436

>  <Item Name> (526)
Medroxyprogesterone acetate

>  <Catalog Number> (526)
S2567

>  <Synonyms> (526)
Medroxyprogesterone 17-acetate, MPA

>  <Target> (526)
Estrogen/progestogen Receptor

>  <Form> (526)
Free Base

>  <URL> (526)
http://www.selleckchem.com/products/Medroxyprogesterone-acetate.html

>  <CAS Number> (526)
71-58-9

>  <ALogP> (526)
3.755

>  <HBA_Count> (526)
4

>  <HBD_Count> (526)
0

>  <Num_RotatableBonds> (526)
3

>  <Name> (526)
Medroxyprogesterone acetate.cdx

$$$$

csChFnd80/08041714322D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.1306    3.5252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (527)
527

>  <Formula> (527)
C16H25ClN2O

>  <MolWeight> (527)
296.8355

>  <Item Name> (527)
Ropinirole HCl

>  <Catalog Number> (527)
S3189

>  <Synonyms> (527)
N/A

>  <Target> (527)
Dopamine Receptor

>  <Form> (527)
HCl

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

>  <CAS Number> (527)
91374-20-8

>  <ALogP> (527)
3.341

>  <HBA_Count> (527)
1

>  <HBD_Count> (527)
1

>  <Num_RotatableBonds> (527)
7

$$$$
(+,-)-Octopamine hydrochloride.cdx
csChFnd80/08041714322D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (528)
528

>  <Formula> (528)
C8H12ClNO2

>  <MolWeight> (528)
189.63938

>  <Item Name> (528)
(+,-)-Octopamine HCl

>  <Catalog Number> (528)
S3188

>  <Synonyms> (528)
N/A

>  <Target> (528)
Dopamine Receptor

>  <Form> (528)
HCl

>  <URL> (528)
http://www.selleckchem.com/products/octopamine-hcl.html

>  <CAS Number> (528)
770-05-8

>  <ALogP> (528)
0.565

>  <HBA_Count> (528)
0

>  <HBD_Count> (528)
3

>  <Num_RotatableBonds> (528)
2

>  <Name> (528)
(+,-)-Octopamine hydrochloride.cdx

$$$$
PF299804.cdx
csChFnd80/08041714322D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (529)
529

>  <Formula> (529)
C24H25ClFN5O2

>  <MolWeight> (529)
469.9390032

>  <Item Name> (529)
Dacomitinib (PF299804, PF-00299804)

>  <Catalog Number> (529)
S2727

>  <Synonyms> (529)
N/A

>  <Target> (529)
EGFR

>  <Form> (529)
Free Base

>  <URL> (529)
http://www.selleckchem.com/products/pf299804.html

>  <CAS Number> (529)
1110813-31-4

>  <ALogP> (529)
5.055

>  <HBA_Count> (529)
4

>  <HBD_Count> (529)
2

>  <Num_RotatableBonds> (529)
7

>  <Name> (529)
PF299804.cdx

$$$$
Linagliptin.cdx
csChFnd80/08041714322D

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DPP-4

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Free Base

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Linagliptin.cdx

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SCH727965.cdx
csChFnd80/08041714322D

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Dinaciclib (SCH727965)

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CDK

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779353-01-4

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$$$$
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PDGFR

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670220-88-9

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csChFnd80/08041714322D

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csChFnd80/08041714322D

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>  <Mol_ID> (534)
534

>  <Formula> (534)
C30H26CaO6

>  <MolWeight> (534)
522.60184

>  <Item Name> (534)
Fenoprofen calcium

>  <Catalog Number> (534)
S1823

>  <Synonyms> (534)
Nalfon

>  <Target> (534)
Immunology & Inflammation related

>  <Form> (534)
Calcium salt

>  <URL> (534)
http://www.selleckchem.com/products/fenoprofen-calcium.html

>  <CAS Number> (534)
34597-40-5

>  <ALogP> (534)
4.086

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2

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0

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>  <Name> (534)
Fenoprofen calcium.cdx

$$$$
BENICAR (olmesartan medoxomil).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (535)
535

>  <Formula> (535)
C29H30N6O6

>  <MolWeight> (535)
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>  <Item Name> (535)
Olmesartan medoxomil (Benicar)

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S1604

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Olmetec

>  <Target> (535)
RAAS

>  <Form> (535)
Free Base

>  <URL> (535)
http://www.selleckchem.com/products/olmesartan-medoxomil-Benicar.html

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144689-63-4

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BENICAR (olmesartan medoxomil).cdx

$$$$
Pramipexole.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (536)
536

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C10H17N3S

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Pramipexole (Mirapex)

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Mirapexin, Sifrol

>  <Target> (536)
Dopamine Receptor

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Free Base

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http://www.selleckchem.com/products/Pramipexole-Mirapex.html

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104632-26-0

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1.383

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3

>  <Name> (536)
Pramipexole.cdx

$$$$
Benidipine hydrochloride.cdx
csChFnd80/08041714322D

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537

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Benidipine hydrochloride

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S2017

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N/A

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calcium channel

>  <Form> (537)
Hydrochloride

>  <URL> (537)
http://www.selleckchem.com/products/benidipine-hydrochloride.html

>  <CAS Number> (537)
91599-74-5

>  <ALogP> (537)
4.36

>  <HBA_Count> (537)
4

>  <HBD_Count> (537)
1

>  <Num_RotatableBonds> (537)
9

>  <Name> (537)
Benidipine hydrochloride.cdx

$$$$
Clorsulon.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (538)
538

>  <Formula> (538)
C8H8Cl3N3O4S2

>  <MolWeight> (538)
380.65582

>  <Item Name> (538)
Clorsulon

>  <Catalog Number> (538)
S2613

>  <Synonyms> (538)
N/A

>  <Target> (538)
Antifection

>  <Form> (538)
Free Base

>  <URL> (538)
http://www.selleckchem.com/products/clorsulon.html

>  <CAS Number> (538)
60200-06-8

>  <ALogP> (538)
0.155

>  <HBA_Count> (538)
4

>  <HBD_Count> (538)
3

>  <Num_RotatableBonds> (538)
3

>  <Name> (538)
Clorsulon.cdx

$$$$
Fluticasone propionate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (539)
539

>  <Formula> (539)
C25H31F3O5S

>  <MolWeight> (539)
500.5708496

>  <Item Name> (539)
Fluticasone propionate (Flonase, Veramyst)

>  <Catalog Number> (539)
S1992

>  <Synonyms> (539)
N/A

>  <Target> (539)
Glucocorticoid Receptor

>  <Form> (539)
Free Base

>  <URL> (539)
http://www.selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

>  <CAS Number> (539)
80474-14-2

>  <ALogP> (539)
4.086

>  <HBA_Count> (539)
4

>  <HBD_Count> (539)
1

>  <Num_RotatableBonds> (539)
6

>  <Name> (539)
Fluticasone propionate.cdx

$$$$
Formoterol fumarate.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (540)
540

>  <Formula> (540)
C42H52N4O12

>  <MolWeight> (540)
804.88188

>  <Item Name> (540)
Formoterol hemifumarate

>  <Catalog Number> (540)
S2020

>  <Synonyms> (540)
N/A

>  <Target> (540)
Adrenergic Receptor

>  <Form> (540)
Hemifumarate

>  <URL> (540)
http://www.selleckchem.com/products/formoterol-hemifumarate.html

>  <CAS Number> (540)
43229-80-7

>  <ALogP> (540)
-1.526

>  <HBA_Count> (540)
6

>  <HBD_Count> (540)
8

>  <Num_RotatableBonds> (540)
18

>  <Name> (540)
Formoterol fumarate.cdx

$$$$
Ketotifen fumarate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (541)
541

>  <Formula> (541)
C23H23NO5S

>  <MolWeight> (541)
425.49742

>  <Item Name> (541)
Ketotifen fumarate (Zaditor)

>  <Catalog Number> (541)
S2024

>  <Synonyms> (541)
N/A

>  <Target> (541)
Histamine Receptor

>  <Form> (541)
Fumarate

>  <URL> (541)
http://www.selleckchem.com/products/ketotifen-fumarate-zaditor.html

>  <CAS Number> (541)
34580-14-8

>  <ALogP> (541)
0.772

>  <HBA_Count> (541)
3

>  <HBD_Count> (541)
0

>  <Num_RotatableBonds> (541)
2

>  <Name> (541)
Ketotifen fumarate.cdx

$$$$
Lacidipine.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (542)
542

>  <Formula> (542)
C26H33NO6

>  <MolWeight> (542)
455.54332

>  <Item Name> (542)
Lacidipine (Lacipil, Motens)

>  <Catalog Number> (542)
S1994

>  <Synonyms> (542)
Lacipil, Motens

>  <Target> (542)
Calcium Channel

>  <Form> (542)
Free Base

>  <URL> (542)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

>  <CAS Number> (542)
103890-78-4

>  <ALogP> (542)
3.824

>  <HBA_Count> (542)
6

>  <HBD_Count> (542)
1

>  <Num_RotatableBonds> (542)
11

>  <Name> (542)
Lacidipine.cdx

$$$$
MIRTAZAPINE (mirtazapine).cdx
csChFnd80/08041714322D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (543)
543

>  <Formula> (543)
C17H19N3

>  <MolWeight> (543)
265.35286

>  <Item Name> (543)
Mirtazapine (Remeron, Avanza)

>  <Catalog Number> (543)
S2016

>  <Synonyms> (543)
N/A

>  <Target> (543)
5-HT Receptor

>  <Form> (543)
Free Base

>  <URL> (543)
http://www.selleckchem.com/products/mirtazapine-remeron-avanza.html

>  <CAS Number> (543)
85650-52-8

>  <ALogP> (543)
3.094

>  <HBA_Count> (543)
1

>  <HBD_Count> (543)
0

>  <Num_RotatableBonds> (543)
0

>  <Name> (543)
MIRTAZAPINE (mirtazapine).cdx

$$$$
Mometasone furoate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (544)
544

>  <Formula> (544)
C27H30Cl2O6

>  <MolWeight> (544)
521.4295

>  <Item Name> (544)
Mometasone furoate

>  <Catalog Number> (544)
S1987

>  <Synonyms> (544)
N/A

>  <Target> (544)
Glucocorticoid Receptor

>  <Form> (544)
Furoate

>  <URL> (544)
http://www.selleckchem.com/products/mometasone-furoate.html

>  <CAS Number> (544)
83919-23-7

>  <ALogP> (544)
4.616

>  <HBA_Count> (544)
5

>  <HBD_Count> (544)
1

>  <Num_RotatableBonds> (544)
5

>  <Name> (544)
Mometasone furoate.cdx

$$$$
Pidotimod.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (545)
545

>  <Formula> (545)
C9H12N2O4S

>  <MolWeight> (545)
244.26758

>  <Item Name> (545)
Pidotimod

>  <Catalog Number> (545)
S3106

>  <Synonyms> (545)
N/A

>  <Target> (545)
Others

>  <Form> (545)
Free Base

>  <URL> (545)
http://www.selleckchem.com/products/pidotimod.html

>  <CAS Number> (545)
121808-62-6

>  <ALogP> (545)
-0.939

>  <HBA_Count> (545)
3

>  <HBD_Count> (545)
1

>  <Num_RotatableBonds> (545)
2

>  <Name> (545)
Pidotimod.cdx

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/08041714322D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (546)
546

>  <Formula> (546)
C8H12ClNO3

>  <MolWeight> (546)
205.63878

>  <Item Name> (546)
Pyridoxine hydrochloride

>  <Catalog Number> (546)
S3113

>  <Synonyms> (546)
N/A

>  <Target> (546)
Vitamin

>  <Form> (546)
Hydrochloride

>  <URL> (546)
http://www.selleckchem.com/products/pyridoxine-hydrochloride.html

>  <CAS Number> (546)
58-56-0

>  <ALogP> (546)
-0.108

>  <HBA_Count> (546)
1

>  <HBD_Count> (546)
3

>  <Num_RotatableBonds> (546)
2

>  <Name> (546)
Pyridoxine hydrochloride.cdx

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/08041714322D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 19  2  0  0  0  0
M  END
>  <Mol_ID> (547)
547

>  <Formula> (547)
C15H25ClN2O2

>  <MolWeight> (547)
300.8242

>  <Item Name> (547)
Tetracaine hydrochloride (Pontocaine)

>  <Catalog Number> (547)
S2573

>  <Synonyms> (547)
N/A

>  <Target> (547)
Calcium Channel

>  <Form> (547)
Hydrochloride

>  <URL> (547)
http://www.selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

>  <CAS Number> (547)
136-47-0

>  <ALogP> (547)
3.343

>  <HBA_Count> (547)
2

>  <HBD_Count> (547)
1

>  <Num_RotatableBonds> (547)
9

>  <Name> (547)
Tetracaine hydrochloride.cdx

$$$$
Urapidil hydrochloride.cdx
csChFnd80/08041714322D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (548)
548

>  <Formula> (548)
C20H30ClN5O3

>  <MolWeight> (548)
423.9369

>  <Item Name> (548)
Urapidil hydrochloride

>  <Catalog Number> (548)
S2025

>  <Synonyms> (548)
N/A

>  <Target> (548)
5-HT Receptor

>  <Form> (548)
Hydrochloride

>  <URL> (548)
http://www.selleckchem.com/products/urapidil-hydrochloride.html

>  <CAS Number> (548)
64887-14-5

>  <ALogP> (548)
1.808

>  <HBA_Count> (548)
3

>  <HBD_Count> (548)
1

>  <Num_RotatableBonds> (548)
7

>  <Name> (548)
Urapidil hydrochloride.cdx

$$$$
Albendazole oxide.cdx
csChFnd80/08041714322D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (549)
549

>  <Formula> (549)
C12H15N3O3S

>  <MolWeight> (549)
281.3308

>  <Item Name> (549)
Albendazole Oxide (Ricobendazole)

>  <Catalog Number> (549)
S1836

>  <Synonyms> (549)
N/A

>  <Target> (549)
Microtubule Associated

>  <Form> (549)
Free Base

>  <URL> (549)
http://www.selleckchem.com/products/albendazole-oxide-ricobendazole.html

>  <CAS Number> (549)
54029-12-8

>  <ALogP> (549)
1.953

>  <HBA_Count> (549)
4

>  <HBD_Count> (549)
2

>  <Num_RotatableBonds> (549)
5

>  <Name> (549)
Albendazole oxide.cdx

$$$$
Alibendol.cdx
csChFnd80/08041714322D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (550)
550

>  <Formula> (550)
C13H17NO4

>  <MolWeight> (550)
251.27838

>  <Item Name> (550)
Alibendol

>  <Catalog Number> (550)
S1928

>  <Synonyms> (550)
N/A

>  <Target> (550)
Others

>  <Form> (550)
Free Base

>  <URL> (550)
http://www.selleckchem.com/products/alibendol.html

>  <CAS Number> (550)
26750-81-2

>  <ALogP> (550)
1.248

>  <HBA_Count> (550)
2

>  <HBD_Count> (550)
3

>  <Num_RotatableBonds> (550)
6

>  <Name> (550)
Alibendol.cdx

$$$$
Aspartame.cdx
csChFnd80/08041714322D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 13  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (551)
551

>  <Formula> (551)
C14H18N2O5

>  <MolWeight> (551)
294.30312

>  <Item Name> (551)
Aspartame

>  <Catalog Number> (551)
S2036

>  <Synonyms> (551)
Nutrasweet

>  <Target> (551)
Others

>  <Form> (551)
Free Base

>  <URL> (551)
http://www.selleckchem.com/products/aspartame.html

>  <CAS Number> (551)
22839-47-0

>  <ALogP> (551)
-2.455

>  <HBA_Count> (551)
4

>  <HBD_Count> (551)
2

>  <Num_RotatableBonds> (551)
8

>  <Name> (551)
Aspartame.cdx

$$$$
Bifonazole.cdx
csChFnd80/08041714322D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    8.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    8.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (552)
552

>  <Formula> (552)
C22H18N2

>  <MolWeight> (552)
310.39172

>  <Item Name> (552)
Bifonazole

>  <Catalog Number> (552)
S1854

>  <Synonyms> (552)
N/A

>  <Target> (552)
Antifection

>  <Form> (552)
Free Base

>  <URL> (552)
http://www.selleckchem.com/products/bifonazole.html

>  <CAS Number> (552)
60628-96-8

>  <ALogP> (552)
4.637

>  <HBA_Count> (552)
1

>  <HBD_Count> (552)
0

>  <Num_RotatableBonds> (552)
4

>  <Name> (552)
Bifonazole.cdx

$$$$
Butoconazole nitrate.cdx
csChFnd80/08041714322D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0707    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    7.7707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    3.2873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.8659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0716    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0716    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 15  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (553)
553

>  <Formula> (553)
C19H18Cl3N3O3S

>  <MolWeight> (553)
474.78852

>  <Item Name> (553)
Butoconazole nitrate

>  <Catalog Number> (553)
S1833

>  <Synonyms> (553)
N/A

>  <Target> (553)
Antifection

>  <Form> (553)
Nitrate

>  <URL> (553)
http://www.selleckchem.com/products/butoconazole-nitrate.html

>  <CAS Number> (553)
64872-77-1

>  <ALogP> (553)
5.238

>  <HBA_Count> (553)
1

>  <HBD_Count> (553)
0

>  <Num_RotatableBonds> (553)
7

>  <Name> (553)
Butoconazole nitrate.cdx

$$$$
Epalrestat.cdx
csChFnd80/08041714322D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    1.5656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    4.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5711    3.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9662    3.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (554)
554

>  <Formula> (554)
C15H13NO3S2

>  <MolWeight> (554)
319.39862

>  <Item Name> (554)
Epalrestat

>  <Catalog Number> (554)
S2035

>  <Synonyms> (554)
N/A

>  <Target> (554)
Others

>  <Form> (554)
Free Base

>  <URL> (554)
http://www.selleckchem.com/products/epalrestat.html

>  <CAS Number> (554)
82159-09-9

>  <ALogP> (554)
3.442

>  <HBA_Count> (554)
2

>  <HBD_Count> (554)
0

>  <Num_RotatableBonds> (554)
4

>  <Name> (554)
Epalrestat.cdx

$$$$
Ganciclovir.cdx
csChFnd80/08041714322D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0585    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963    3.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9921    1.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
  6 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (555)
555

>  <Formula> (555)
C9H13N5O4

>  <MolWeight> (555)
255.23062

>  <Item Name> (555)
Ganciclovir

>  <Catalog Number> (555)
S1878

>  <Synonyms> (555)
Cytovene

>  <Target> (555)
Antifection

>  <Form> (555)
Free Base

>  <URL> (555)
http://www.selleckchem.com/products/ganciclovir.html

>  <CAS Number> (555)
82410-32-0

>  <ALogP> (555)
-1.934

>  <HBA_Count> (555)
4

>  <HBD_Count> (555)
4

>  <Num_RotatableBonds> (555)
5

>  <Name> (555)
Ganciclovir.cdx

$$$$
Phentolamine mesilate.cdx
csChFnd80/08041714322D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0498    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    4.5792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (556)
556

>  <Formula> (556)
C18H23N3O4S

>  <MolWeight> (556)
377.45792

>  <Item Name> (556)
Phentolamine Mesylate

>  <Catalog Number> (556)
S2038

>  <Synonyms> (556)
Regitine

>  <Target> (556)
adrenergic receptor

>  <Form> (556)
Mesylate

>  <URL> (556)
http://www.selleckchem.com/products/phentolamine-mesilate.html

>  <CAS Number> (556)
65-28-1

>  <ALogP> (556)
2.555

>  <HBA_Count> (556)
1

>  <HBD_Count> (556)
2

>  <Num_RotatableBonds> (556)
4

>  <Name> (556)
Phentolamine mesilate.cdx

$$$$
Sulphadimethoxine.cdx
csChFnd80/08041714322D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0538    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.7903    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
  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (557)
557

>  <Formula> (557)
C12H14N4O4S

>  <MolWeight> (557)
310.32896

>  <Item Name> (557)
Sulphadimethoxine

>  <Catalog Number> (557)
S1962

>  <Synonyms> (557)
Di-Methox, Albon

>  <Target> (557)
Antifection

>  <Form> (557)
Free Base

>  <URL> (557)
http://www.selleckchem.com/products/sulphadimethoxine.html

>  <CAS Number> (557)
122-11-2

>  <ALogP> (557)
1.358

>  <HBA_Count> (557)
6

>  <HBD_Count> (557)
2

>  <Num_RotatableBonds> (557)
5

>  <Name> (557)
Sulphadimethoxine.cdx

$$$$
Uridine.cdx
csChFnd80/08041714322D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (558)
558

>  <Formula> (558)
C9H12N2O6

>  <MolWeight> (558)
244.20138

>  <Item Name> (558)
Uridine

>  <Catalog Number> (558)
S2029

>  <Synonyms> (558)
N/A

>  <Target> (558)
DNA/RNA Synthesis

>  <Form> (558)
Free Base

>  <URL> (558)
http://www.selleckchem.com/products/uridine.html

>  <CAS Number> (558)
58-96-8

>  <ALogP> (558)
-2.451

>  <HBA_Count> (558)
3

>  <HBD_Count> (558)
4

>  <Num_RotatableBonds> (558)
2

>  <Name> (558)
Uridine.cdx

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/08041714322D

 27 26  0  0  0  0  0  0  0  0999 V2000
    7.0393    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (559)
559

>  <Formula> (559)
C18H28N2O7

>  <MolWeight> (559)
384.42412

>  <Item Name> (559)
Enalaprilat dihydrate

>  <Catalog Number> (559)
S1657

>  <Synonyms> (559)
N/A

>  <Target> (559)
RAAS

>  <Form> (559)
Dihydrate

>  <URL> (559)
http://www.selleckchem.com/products/Enalaprilat.html

>  <CAS Number> (559)
84680-54-6

>  <ALogP> (559)
-1.53

>  <HBA_Count> (559)
3

>  <HBD_Count> (559)
1

>  <Num_RotatableBonds> (559)
8

>  <Name> (559)
ENALAPRILAT (enalaprilat).cdx

$$$$
Cefoperazone acid.cdx
csChFnd80/08041714322D

 45 49  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (560)
560

>  <Formula> (560)
C25H27N9O8S2

>  <MolWeight> (560)
645.66738

>  <Item Name> (560)
Cefoperazone (Cefobid)

>  <Catalog Number> (560)
S1611

>  <Synonyms> (560)
N/A

>  <Target> (560)
Antifection

>  <Form> (560)
Free Base

>  <URL> (560)
http://www.selleckchem.com/products/cefoperazone-cefobid.html

>  <CAS Number> (560)
62893-19-0

>  <ALogP> (560)
-0.792

>  <HBA_Count> (560)
9

>  <HBD_Count> (560)
3

>  <Num_RotatableBonds> (560)
9

>  <Name> (560)
Cefoperazone acid.cdx

$$$$
Acemetacin.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (561)
561

>  <Formula> (561)
C21H18ClNO6

>  <MolWeight> (561)
415.82372

>  <Item Name> (561)
Acemetacin (Emflex)

>  <Catalog Number> (561)
S2602

>  <Synonyms> (561)
N/A

>  <Target> (561)
COX

>  <Form> (561)
Free Base

>  <URL> (561)
http://www.selleckchem.com/products/acemetacin-emflex.html

>  <CAS Number> (561)
53164-05-9

>  <ALogP> (561)
3.942

>  <HBA_Count> (561)
5

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0

>  <Num_RotatableBonds> (561)
7

>  <Name> (561)
Acemetacin.cdx

$$$$
NATACYN (natamycin).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (562)
562

>  <Formula> (562)
C33H47NO13

>  <MolWeight> (562)
665.72518

>  <Item Name> (562)
Natamycin

>  <Catalog Number> (562)
S1517

>  <Synonyms> (562)
Pimaricin

>  <Target> (562)
Antifection

>  <Form> (562)
Free Base

>  <URL> (562)
http://www.selleckchem.com/products/Natamycin(Pimaricin).htm

>  <CAS Number> (562)
7681-93-8

>  <ALogP> (562)
-2.824

>  <HBA_Count> (562)
7

>  <HBD_Count> (562)
5

>  <Num_RotatableBonds> (562)
3

>  <Name> (562)
NATACYN (natamycin).cdx

$$$$
Buflomedil hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (563)
563

>  <Formula> (563)
C17H26ClNO4

>  <MolWeight> (563)
343.84564

>  <Item Name> (563)
Buflomedil HCl

>  <Catalog Number> (563)
S2607

>  <Synonyms> (563)
N/A

>  <Target> (563)
Adrenergic Receptor

>  <Form> (563)
Hydrochloride

>  <URL> (563)
http://www.selleckchem.com/products/auflomedil-hcl.html

>  <CAS Number> (563)
35543-24-9

>  <ALogP> (563)
2.939

>  <HBA_Count> (563)
4

>  <HBD_Count> (563)
0

>  <Num_RotatableBonds> (563)
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>  <Name> (563)
Buflomedil hydrochloride.cdx

$$$$
Clindamycin palmitate hydrochloride.cdx
csChFnd80/08041714322D

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 29 30  1  0  0  0  0
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 30 32  1  0  0  0  0
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 36 37  1  0  0  0  0
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M  END
>  <Mol_ID> (564)
564

>  <Formula> (564)
C34H64Cl2N2O6S

>  <MolWeight> (564)
699.85276

>  <Item Name> (564)
Clindamycin palmitate HCl

>  <Catalog Number> (564)
S2596

>  <Synonyms> (564)
N/A

>  <Target> (564)
Others

>  <Form> (564)
Hydrochloride

>  <URL> (564)
http://www.selleckchem.com/products/clindamycin-palmitate-hcl.html

>  <CAS Number> (564)
25507-04-4

>  <ALogP> (564)
8.635

>  <HBA_Count> (564)
4

>  <HBD_Count> (564)
3

>  <Num_RotatableBonds> (564)
23

>  <Name> (564)
Clindamycin palmitate hydrochloride.cdx

$$$$
Clobetasol propionate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (565)
565

>  <Formula> (565)
C25H32ClFO5

>  <MolWeight> (565)
466.9699832

>  <Item Name> (565)
Clobetasol propionate

>  <Catalog Number> (565)
S2584

>  <Synonyms> (565)
N/A

>  <Target> (565)
Glucocorticoid Receptor

>  <Form> (565)
Free Base

>  <URL> (565)
http://www.selleckchem.com/products/clobetasol-propionate.html

>  <CAS Number> (565)
25122-46-7

>  <ALogP> (565)
3.958

>  <HBA_Count> (565)
4

>  <HBD_Count> (565)
1

>  <Num_RotatableBonds> (565)
5

>  <Name> (565)
Clobetasol propionate.cdx

$$$$
Lonidamine.cdx
csChFnd80/08041714322D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (566)
566

>  <Formula> (566)
C15H10Cl2N2O2

>  <MolWeight> (566)
321.1581

>  <Item Name> (566)
Lonidamine

>  <Catalog Number> (566)
S2610

>  <Synonyms> (566)
N/A

>  <Target> (566)
Others

>  <Form> (566)
Free Base

>  <URL> (566)
http://www.selleckchem.com/products/lonidamine.html

>  <CAS Number> (566)
50264-69-2

>  <ALogP> (566)
4.65

>  <HBA_Count> (566)
2

>  <HBD_Count> (566)
0

>  <Num_RotatableBonds> (566)
3

>  <Name> (566)
Lonidamine.cdx

$$$$
L-Thyroxine.cdx
csChFnd80/08041714322D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (567)
567

>  <Formula> (567)
C15H11I4NO4

>  <MolWeight> (567)
776.87002

>  <Item Name> (567)
L-Thyroxine

>  <Catalog Number> (567)
S2599

>  <Synonyms> (567)
N/A

>  <Target> (567)
Others

>  <Form> (567)
Free Base

>  <URL> (567)
http://www.selleckchem.com/products/l-thyroxine.html

>  <CAS Number> (567)
51-48-9

>  <ALogP> (567)
2.026

>  <HBA_Count> (567)
2

>  <HBD_Count> (567)
2

>  <Num_RotatableBonds> (567)
5

>  <Name> (567)
L-Thyroxine.cdx

$$$$
Miglitol.cdx
csChFnd80/08041714322D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (568)
568

>  <Formula> (568)
C8H17NO5

>  <MolWeight> (568)
207.22428

>  <Item Name> (568)
Miglitol (Glyset)

>  <Catalog Number> (568)
S2589

>  <Synonyms> (568)
N/A

>  <Target> (568)
Others

>  <Form> (568)
Free Base

>  <URL> (568)
http://www.selleckchem.com/products/miglitol-glyset.html

>  <CAS Number> (568)
72432-03-2

>  <ALogP> (568)
-2.444

>  <HBA_Count> (568)
0

>  <HBD_Count> (568)
5

>  <Num_RotatableBonds> (568)
3

>  <Name> (568)
Miglitol.cdx

$$$$
Phenacetin.cdx
csChFnd80/08041714322D

 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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M  END
>  <Mol_ID> (569)
569

>  <Formula> (569)
C10H13NO2

>  <MolWeight> (569)
179.21572

>  <Item Name> (569)
Phenacetin

>  <Catalog Number> (569)
S2577

>  <Synonyms> (569)
N/A

>  <Target> (569)
COX

>  <Form> (569)
Free Base

>  <URL> (569)
http://www.selleckchem.com/products/phenacetin.html

>  <CAS Number> (569)
62-44-2

>  <ALogP> (569)
1.282

>  <HBA_Count> (569)
2

>  <HBD_Count> (569)
1

>  <Num_RotatableBonds> (569)
3

>  <Name> (569)
Phenacetin.cdx

$$$$
Esomeprazole sodium.cdx
csChFnd80/08041714322D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (570)
570

>  <Formula> (570)
C17H18N3NaO3S

>  <MolWeight> (570)
367.39789

>  <Item Name> (570)
Esomeprazole Sodium

>  <Catalog Number> (570)
S2233

>  <Synonyms> (570)
N/A

>  <Target> (570)
ATPase

>  <Form> (570)
Sodium salt

>  <URL> (570)
http://www.selleckchem.com/products/Esomeprazole-sodium-Nexium-I.V..html

>  <CAS Number> (570)
161796-78-7

>  <ALogP> (570)
3.008

>  <HBA_Count> (570)
5

>  <HBD_Count> (570)
0

>  <Num_RotatableBonds> (570)
5

>  <Name> (570)
Esomeprazole sodium.cdx

$$$$
Pioglitazone.cdx
csChFnd80/08041714322D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (571)
571

>  <Formula> (571)
C19H20N2O3S

>  <MolWeight> (571)
356.4387

>  <Item Name> (571)
Pioglitazone (Actos)

>  <Catalog Number> (571)
S2590

>  <Synonyms> (571)
N/A

>  <Target> (571)
PPAR

>  <Form> (571)
Free Base

>  <URL> (571)
http://www.selleckchem.com/products/pioglitazone-actos.html

>  <CAS Number> (571)
111025-46-8

>  <ALogP> (571)
3.907

>  <HBA_Count> (571)
4

>  <HBD_Count> (571)
1

>  <Num_RotatableBonds> (571)
7

>  <Name> (571)
Pioglitazone.cdx

$$$$
Tetracycline hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (572)
572

>  <Formula> (572)
C22H25ClN2O8

>  <MolWeight> (572)
480.8955

>  <Item Name> (572)
Tetracycline hydrochloride

>  <Catalog Number> (572)
S2574

>  <Synonyms> (572)
N/A

>  <Target> (572)
Antifection

>  <Form> (572)
Hydrochloride

>  <URL> (572)
http://www.selleckchem.com/products/tetracycline-hydrochloride.html

>  <CAS Number> (572)
64-75-5

>  <ALogP> (572)
-0.513

>  <HBA_Count> (572)
3

>  <HBD_Count> (572)
4

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>  <Name> (572)
Tetracycline hydrochloride.cdx

$$$$
Thiamphenicol.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (573)
573

>  <Formula> (573)
C12H15Cl2NO5S

>  <MolWeight> (573)
356.2222

>  <Item Name> (573)
Thiamphenicol (Thiophenicol)

>  <Catalog Number> (573)
S2583

>  <Synonyms> (573)
N/A

>  <Target> (573)
Antifection

>  <Form> (573)
Free Base

>  <URL> (573)
http://www.selleckchem.com/products/thiamphenicol-thiophenicol.html

>  <CAS Number> (573)
15318-45-3

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0.657

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3

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>  <Name> (573)
Thiamphenicol.cdx

$$$$
Tolfenamic acid.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (574)
574

>  <Formula> (574)
C14H12ClNO2

>  <MolWeight> (574)
261.70358

>  <Item Name> (574)
Tolfenamic acid

>  <Catalog Number> (574)
S1959

>  <Synonyms> (574)
N/A

>  <Target> (574)
COX

>  <Form> (574)
Free Base

>  <URL> (574)
http://www.selleckchem.com/products/tolfenamic-acid.html

>  <CAS Number> (574)
13710-19-5

>  <ALogP> (574)
4.16

>  <HBA_Count> (574)
1

>  <HBD_Count> (574)
1

>  <Num_RotatableBonds> (574)
3

>  <Name> (574)
Tolfenamic acid.cdx

$$$$
Tolvaptan.cdx
csChFnd80/08041714322D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (575)
575

>  <Formula> (575)
C26H25ClN2O3

>  <MolWeight> (575)
448.9413

>  <Item Name> (575)
Tolvaptan (OPC-41061)

>  <Catalog Number> (575)
S2593

>  <Synonyms> (575)
Samsca

>  <Target> (575)
Estrogen/progestogen Receptor

>  <Form> (575)
Free Base

>  <URL> (575)
http://www.selleckchem.com/products/tolvaptan-opc-41061.html

>  <CAS Number> (575)
150683-30-0

>  <ALogP> (575)
5.127

>  <HBA_Count> (575)
2

>  <HBD_Count> (575)
2

>  <Num_RotatableBonds> (575)
3

>  <Name> (575)
Tolvaptan.cdx

$$$$
Zidovudine.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (576)
576

>  <Formula> (576)
C10H13N5O4

>  <MolWeight> (576)
267.24132

>  <Item Name> (576)
Zidovudine (Retrovir)

>  <Catalog Number> (576)
S2579

>  <Synonyms> (576)
azidothymidine

>  <Target> (576)
Reverse Transcriptase

>  <Form> (576)
Free Base

>  <URL> (576)
http://www.selleckchem.com/products/zidovudine-retrovir.html

>  <CAS Number> (576)
30516-87-1

>  <ALogP> (576)
0.064

>  <HBA_Count> (576)
4

>  <HBD_Count> (576)
2

>  <Num_RotatableBonds> (576)
3

>  <Name> (576)
Zidovudine.cdx

$$$$
Gliclazide.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (577)
577

>  <Formula> (577)
C15H21N3O3S

>  <MolWeight> (577)
323.41054

>  <Item Name> (577)
Gliclazide (Diamicron)

>  <Catalog Number> (577)
S2601

>  <Synonyms> (577)
N/A

>  <Target> (577)
Potassium Channel

>  <Form> (577)
Free Base

>  <URL> (577)
http://www.selleckchem.com/products/gliclazide-diamicron.html

>  <CAS Number> (577)
21187-98-4

>  <ALogP> (577)
1.905

>  <HBA_Count> (577)
3

>  <HBD_Count> (577)
2

>  <Num_RotatableBonds> (577)
3

>  <Name> (577)
Gliclazide.cdx

$$$$
Idebenone.cdx
csChFnd80/08041714322D

 24 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (578)
578

>  <Formula> (578)
C19H30O5

>  <MolWeight> (578)
338.4385

>  <Item Name> (578)
Idebenone

>  <Catalog Number> (578)
S2605

>  <Synonyms> (578)
N/A

>  <Target> (578)
ROS

>  <Form> (578)
Free Base

>  <URL> (578)
http://www.selleckchem.com/products/idebenone.html

>  <CAS Number> (578)
58186-27-9

>  <ALogP> (578)
3.836

>  <HBA_Count> (578)
4

>  <HBD_Count> (578)
1

>  <Num_RotatableBonds> (578)
12

>  <Name> (578)
Idebenone.cdx

$$$$
Quinapril hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (579)
579

>  <Formula> (579)
C25H31ClN2O5

>  <MolWeight> (579)
474.97704

>  <Item Name> (579)
Quinapril hydrochloride (Accupril)

>  <Catalog Number> (579)
S2581

>  <Synonyms> (579)
N/A

>  <Target> (579)
RAAS

>  <Form> (579)
Hydrochloride

>  <URL> (579)
http://www.selleckchem.com/products/quinapril-hydrochloride-accupril.html

>  <CAS Number> (579)
82586-55-8

>  <ALogP> (579)
1.038

>  <HBA_Count> (579)
4

>  <HBD_Count> (579)
1

>  <Num_RotatableBonds> (579)
10

>  <Name> (579)
Quinapril hydrochloride.cdx

$$$$
Atracurium besylate.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (580)
580

>  <Formula> (580)
C65H82N2O18S2

>  <MolWeight> (580)
1243.47918

>  <Item Name> (580)
Atracurium besylate

>  <Catalog Number> (580)
S1832

>  <Synonyms> (580)
N/A

>  <Target> (580)
AChR

>  <Form> (580)
Dibesylate

>  <URL> (580)
http://www.selleckchem.com/products/atracurium-besylate.html

>  <CAS Number> (580)
64228-81-5

>  <ALogP> (580)
3.646

>  <HBA_Count> (580)
12

>  <HBD_Count> (580)
0

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28

>  <Name> (580)
Atracurium besylate.cdx

$$$$
Captopril.cdx
csChFnd80/08041714322D

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  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (581)
581

>  <Formula> (581)
C9H15NO3S

>  <MolWeight> (581)
217.2853

>  <Item Name> (581)
Captopril (Capoten)

>  <Catalog Number> (581)
S2051

>  <Synonyms> (581)
N/A

>  <Target> (581)
RAAS

>  <Form> (581)
Free Base

>  <URL> (581)
http://www.selleckchem.com/products/captopril-capoten.html

>  <CAS Number> (581)
62571-86-2

>  <ALogP> (581)
0.667

>  <HBA_Count> (581)
2

>  <HBD_Count> (581)
0

>  <Num_RotatableBonds> (581)
3

>  <Name> (581)
Captopril.cdx

$$$$
Cyproheptadine hydrochloride.cdx
csChFnd80/08041714322D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (582)
582

>  <Formula> (582)
C21H22ClN

>  <MolWeight> (582)
323.85908

>  <Item Name> (582)
Cyproheptadine hydrochloride (Periactin)

>  <Catalog Number> (582)
S2044

>  <Synonyms> (582)
N/A

>  <Target> (582)
Histamine Receptor

>  <Form> (582)
Hydrochloride

>  <URL> (582)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride-periactin.html

>  <CAS Number> (582)
969-33-5

>  <ALogP> (582)
4.744

>  <HBA_Count> (582)
0

>  <HBD_Count> (582)
0

>  <Num_RotatableBonds> (582)
0

>  <Name> (582)
Cyproheptadine hydrochloride.cdx

$$$$
Cyproterone acetate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (583)
583

>  <Formula> (583)
C24H29ClO4

>  <MolWeight> (583)
416.93766

>  <Item Name> (583)
Cyproterone acetate

>  <Catalog Number> (583)
S2042

>  <Synonyms> (583)
N/A

>  <Target> (583)
Androgen Receptor/P450

>  <Form> (583)
Free Base

>  <URL> (583)
http://www.selleckchem.com/products/cyproterone-acetate.html

>  <CAS Number> (583)
427-51-0

>  <ALogP> (583)
3.314

>  <HBA_Count> (583)
4

>  <HBD_Count> (583)
0

>  <Num_RotatableBonds> (583)
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>  <Name> (583)
Cyproterone acetate.cdx

$$$$
Doxifluridine.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (584)
584

>  <Formula> (584)
C9H11FN2O5

>  <MolWeight> (584)
246.1924432

>  <Item Name> (584)
Doxifluridine

>  <Catalog Number> (584)
S2045

>  <Synonyms> (584)
N/A

>  <Target> (584)
Phosphorylase

>  <Form> (584)
Free Base

>  <URL> (584)
http://www.selleckchem.com/products/doxifluridine.html

>  <CAS Number> (584)
3094-09-5

>  <ALogP> (584)
-1.653

>  <HBA_Count> (584)
3

>  <HBD_Count> (584)
3

>  <Num_RotatableBonds> (584)
1

>  <Name> (584)
Doxifluridine.cdx

$$$$
Gimeracil.cdx
csChFnd80/08041714322D

  9  9  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (585)
585

>  <Formula> (585)
C5H4ClNO2

>  <MolWeight> (585)
145.54376

>  <Item Name> (585)
Gimeracil

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S2055

>  <Synonyms> (585)
N/A

>  <Target> (585)
Dehydrogenase

>  <Form> (585)
Free Base

>  <URL> (585)
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103766-25-2

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2

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>  <Name> (585)
Gimeracil.cdx

$$$$
Lornoxicam.cdx
csChFnd80/08041714322D

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    1.2124    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    3.7451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0282    2.6124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  3  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  2  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  9 17  1  0  0  0  0
 13 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19  1  1  0  0  0  0
 15 21  1  0  0  0  0
 10 22  2  0  0  0  0
 10 23  2  0  0  0  0
M  END
>  <Mol_ID> (586)
586

>  <Formula> (586)
C13H10ClN3O4S2

>  <MolWeight> (586)
371.8192

>  <Item Name> (586)
Lornoxicam (Xefo)

>  <Catalog Number> (586)
S2047

>  <Synonyms> (586)
N/A

>  <Target> (586)
COX

>  <Form> (586)
Free Base

>  <URL> (586)
http://www.selleckchem.com/products/lornoxicam-xefo.html

>  <CAS Number> (586)
70374-39-9

>  <ALogP> (586)
0.913

>  <HBA_Count> (586)
4

>  <HBD_Count> (586)
2

>  <Num_RotatableBonds> (586)
2

>  <Name> (586)
Lornoxicam.cdx

$$$$
Memantine HCl.cdx
csChFnd80/08041714322D

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.3216    0.9987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9937    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (587)
587

>  <Formula> (587)
C12H22ClN

>  <MolWeight> (587)
215.76278

>  <Item Name> (587)
Memantine hydrochloride (Namenda)

>  <Catalog Number> (587)
S2043

>  <Synonyms> (587)
N/A

>  <Target> (587)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (587)
Hydrochloride

>  <URL> (587)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

>  <CAS Number> (587)
41100-52-1

>  <ALogP> (587)
2.289

>  <HBA_Count> (587)
0

>  <HBD_Count> (587)
1

>  <Num_RotatableBonds> (587)
0

>  <Name> (587)
Memantine HCl.cdx

$$$$
Metoprolol tartrate.cdx
csChFnd80/08041714322D

 48 47  0  0  0  0  0  0  0  0999 V2000
   23.1152    4.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3318    5.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    5.4707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6903    4.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5443    4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3318    6.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4779    5.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6903    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    6.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1152    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   11.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   10.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    8.9100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   10.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    7.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    5.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    2.7543    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    3.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    1.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
M  END
>  <Mol_ID> (588)
588

>  <Formula> (588)
C34H56N2O12

>  <MolWeight> (588)
684.81464

>  <Item Name> (588)
Metoprolol tartrate

>  <Catalog Number> (588)
S1856

>  <Synonyms> (588)
N/A

>  <Target> (588)
Adrenergic Receptor

>  <Form> (588)
Tartrate

>  <URL> (588)
http://www.selleckchem.com/products/metoprolol-tartrate.html

>  <CAS Number> (588)
392-17-7

>  <ALogP> (588)
-3.559

>  <HBA_Count> (588)
6

>  <HBD_Count> (588)
6

>  <Num_RotatableBonds> (588)
21

>  <Name> (588)
Metoprolol tartrate.cdx

$$$$
Nimesulide.cdx
csChFnd80/08041714322D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    8.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    5.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
  9 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (589)
589

>  <Formula> (589)
C13H12N2O5S

>  <MolWeight> (589)
308.30978

>  <Item Name> (589)
Nimesulide

>  <Catalog Number> (589)
S2040

>  <Synonyms> (589)
N/A

>  <Target> (589)
COX

>  <Form> (589)
Free Base

>  <URL> (589)
http://www.selleckchem.com/products/nimesulide.html

>  <CAS Number> (589)
51803-78-2

>  <ALogP> (589)
2.195

>  <HBA_Count> (589)
3

>  <HBD_Count> (589)
1

>  <Num_RotatableBonds> (589)
5

>  <Name> (589)
Nimesulide.cdx

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/08041714322D

 26 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6082    1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0288    1.5483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8206    3.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2371    2.2458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4453    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6535    2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3288    0.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (590)
590

>  <Formula> (590)
C12H19NO10

>  <MolWeight> (590)
337.27996

>  <Item Name> (590)
Noradrenaline bitartrate monohydrate (Levoph

>  <Catalog Number> (590)
S2615

>  <Synonyms> (590)
N/A

>  <Target> (590)
Adrenergic Receptor

>  <Form> (590)
 bitartrate monohydrate

>  <URL> (590)
http://www.selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

>  <CAS Number> (590)
108341-18-0

>  <ALogP> (590)
-4.409

>  <HBA_Count> (590)
2

>  <HBD_Count> (590)
6

>  <Num_RotatableBonds> (590)
5

>  <Name> (590)
Noradrenaline bitartrate.cdx

$$$$
Orphenadrine citrate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (591)
591

>  <Formula> (591)
C24H31NO8

>  <MolWeight> (591)
461.50484

>  <Item Name> (591)
Orphenadrine citrate (Norflex)

>  <Catalog Number> (591)
S2054

>  <Synonyms> (591)
N/A

>  <Target> (591)
AChR

>  <Form> (591)
Citrate

>  <URL> (591)
http://www.selleckchem.com/products/orphenadrine-citrate-norflex.html

>  <CAS Number> (591)
4682-36-4

>  <ALogP> (591)
-0.483

>  <HBA_Count> (591)
4

>  <HBD_Count> (591)
0

>  <Num_RotatableBonds> (591)
11

>  <Name> (591)
Orphenadrine citrate.cdx

$$$$
Oxytetracycline dihydrate.cdx
csChFnd80/08041714322D

 37 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (592)
592

>  <Formula> (592)
C22H28N2O11

>  <MolWeight> (592)
496.46452

>  <Item Name> (592)
Oxytetracycline dihydrate

>  <Catalog Number> (592)
S2052

>  <Synonyms> (592)
N/A

>  <Target> (592)
Others

>  <Form> (592)
Dihydrate

>  <URL> (592)
http://www.selleckchem.com/products/oxytetracycline-dihydrate.html

>  <CAS Number> (592)
6153-64-6

>  <ALogP> (592)
-2.309

>  <HBA_Count> (592)
3

>  <HBD_Count> (592)
5

>  <Num_RotatableBonds> (592)
2

>  <Name> (592)
Oxytetracycline dihydrate.cdx

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (593)
593

>  <Formula> (593)
C19H21ClN2O3S

>  <MolWeight> (593)
392.89964

>  <Item Name> (593)
Pioglitazone hydrochloride (Actos)

>  <Catalog Number> (593)
S2046

>  <Synonyms> (593)
N/A

>  <Target> (593)
P450 (e.g. CYP17)

>  <Form> (593)
Hydrochloride

>  <URL> (593)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

>  <CAS Number> (593)
112529-15-4

>  <ALogP> (593)
4.289

>  <HBA_Count> (593)
4

>  <HBD_Count> (593)
1

>  <Num_RotatableBonds> (593)
7

>  <Name> (593)
Pioglitazone hydrochloride.cdx

$$$$
Pramiracetam.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (594)
594

>  <Formula> (594)
C14H27N3O2

>  <MolWeight> (594)
269.38308

>  <Item Name> (594)
Pramiracetam

>  <Catalog Number> (594)
S2594

>  <Synonyms> (594)
N/A

>  <Target> (594)
Others

>  <Form> (594)
Free Base

>  <URL> (594)
http://www.selleckchem.com/products/pramiracetam.html

>  <CAS Number> (594)
68497-62-1

>  <ALogP> (594)
0.486

>  <HBA_Count> (594)
2

>  <HBD_Count> (594)
1

>  <Num_RotatableBonds> (594)
7

>  <Name> (594)
Pramiracetam.cdx

$$$$
TZ-3 (tioconazole)cdx.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (595)
595

>  <Formula> (595)
C16H13Cl3N2OS

>  <MolWeight> (595)
387.71122

>  <Item Name> (595)
Tioconazole

>  <Catalog Number> (595)
S1910

>  <Synonyms> (595)
N/A

>  <Target> (595)
Antifection

>  <Form> (595)
Free Base

>  <URL> (595)
http://www.selleckchem.com/products/tioconazole.html

>  <CAS Number> (595)
65899-73-2

>  <ALogP> (595)
4.437

>  <HBA_Count> (595)
2

>  <HBD_Count> (595)
0

>  <Num_RotatableBonds> (595)
6

>  <Name> (595)
TZ-3 (tioconazole)cdx.cdx

$$$$
Valaciclovir hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (596)
596

>  <Formula> (596)
C13H21ClN6O4

>  <MolWeight> (596)
360.79664

>  <Item Name> (596)
Valaciclovir HCl

>  <Catalog Number> (596)
S1876

>  <Synonyms> (596)
N/A

>  <Target> (596)
Antifection

>  <Form> (596)
Hydrochloride

>  <URL> (596)
http://www.selleckchem.com/products/valaciclovir-hcl.html

>  <CAS Number> (596)
124832-27-5

>  <ALogP> (596)
-0.296

>  <HBA_Count> (596)
6

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>  <Name> (596)
Valaciclovir hydrochloride.cdx

$$$$
Acetylcholine chloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (597)
597

>  <Formula> (597)
C7H16ClNO2

>  <MolWeight> (597)
181.66044

>  <Item Name> (597)
Acetylcholine chloride

>  <Catalog Number> (597)
S1805

>  <Synonyms> (597)
N/A

>  <Form> (597)
Chloride

>  <URL> (597)
http://www.selleckchem.com/products/Acetylcholine-chloride.html

>  <CAS Number> (597)
60-31-1

>  <ALogP> (597)
-3.869

>  <HBA_Count> (597)
2

>  <HBD_Count> (597)
0

>  <Num_RotatableBonds> (597)
4

>  <Name> (597)
Acetylcholine chloride.cdx

$$$$
PENETREX (enoxacin).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (598)
598

>  <Formula> (598)
C15H17FN4O3

>  <MolWeight> (598)
320.3188832

>  <Item Name> (598)
Enoxacin (Penetrex)

>  <Catalog Number> (598)
S1756

>  <Synonyms> (598)
Almitil, Bactidan, Bactidron, Comprecin, Enoksetin, Enoxen, Enroxil, Enoxin, Enoxor, Flumark, Gyrami

>  <Target> (598)
Topoisomerase

>  <Form> (598)
Free Base

>  <URL> (598)
http://www.selleckchem.com/products/Enoxacin(Penetrex).html

>  <CAS Number> (598)
74011-58-8

>  <ALogP> (598)
-1.483

>  <HBA_Count> (598)
3

>  <HBD_Count> (598)
1

>  <Num_RotatableBonds> (598)
3

>  <Name> (598)
PENETREX (enoxacin).cdx

$$$$
CAPITAL SOLEIL 15 (avobenzone ).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (599)
599

>  <Formula> (599)
C20H22O3

>  <MolWeight> (599)
310.38688

>  <Item Name> (599)
Avobenzone (Parsol 1789)

>  <Catalog Number> (599)
S1904

>  <Synonyms> (599)
Eusolex 9020, Escalol 517, Parsol 1789

>  <Target> (599)
Others

>  <Form> (599)
Free Base

>  <URL> (599)
http://www.selleckchem.com/products/Avobenzone(Parsol-1789).html

>  <CAS Number> (599)
70356-09-1

>  <ALogP> (599)
4.538

>  <HBA_Count> (599)
3

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0

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>  <Name> (599)
CAPITAL SOLEIL 15 (avobenzone ).cdx

$$$$
AT13387.cdx
csChFnd80/08041714322D

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HSP

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912999-49-6

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AT13387.cdx

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/08041714322D

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HSP

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888216-25-9

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Ganetespib(STA-9090).cdx

$$$$
Lapatinib freebase.cdx
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EGFR, HER2

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$$$$
Amiodarone hydrochloride.cdx
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603

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C25H30ClI2NO3

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Amiodarone HCl

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S1979

>  <Synonyms> (603)
N/A

>  <Target> (603)
Potassium Channel

>  <Form> (603)
Hydrochloride

>  <URL> (603)
http://www.selleckchem.com/products/amiodarone-hcl.html

>  <CAS Number> (603)
19774-82-4

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7.62

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Amiodarone hydrochloride.cdx

$$$$
Pefloxacine mesylate.cdx
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604

>  <Formula> (604)
C18H24FN3O6S

>  <MolWeight> (604)
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>  <Item Name> (604)
Pefloxacin mesylate

>  <Catalog Number> (604)
S1855

>  <Synonyms> (604)
N/A

>  <Target> (604)
Antifection

>  <Form> (604)
Mesylate

>  <URL> (604)
http://www.selleckchem.com/products/pefloxacin-mesylate.html

>  <CAS Number> (604)
70458-95-6

>  <ALogP> (604)
-1.618

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0

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Pefloxacine mesylate.cdx

$$$$
ARQ-197.cdx
csChFnd80/08041714322D

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605

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C23H19N3O2

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>  <Item Name> (605)
ARQ 197 (Tivantinib)

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S2753

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N/A

>  <Target> (605)
c-Met

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Free Base

>  <URL> (605)
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905854-02-6

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ARQ-197.cdx

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606

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>  <Item Name> (606)
Delanzomib (CEP-18770)

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S1157

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>  <Target> (606)
Proteasome

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Free Base

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847499-27-8

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CEP-18770.cdx

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csChFnd80/08041714322D

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M  END
>  <Mol_ID> (607)
607

>  <Formula> (607)
C24H25FO5S

>  <MolWeight> (607)
444.5157032

>  <Item Name> (607)
Canagliflozin

>  <Catalog Number> (607)
S2760

>  <Synonyms> (607)
N/A

>  <Target> (607)
SGLT

>  <Form> (607)
Free Base

>  <URL> (607)
http://www.selleckchem.com/products/canagliflozin.html

>  <CAS Number> (607)
842133-18-0

>  <ALogP> (607)
3.446

>  <HBA_Count> (607)
1

>  <HBD_Count> (607)
4

>  <Num_RotatableBonds> (607)
5

>  <Name> (607)
Canagliflozin.cdx

$$$$

csChFnd80/08041714322D

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M  END
>  <Mol_ID> (608)
608

>  <Formula> (608)
C27H33FN6O7

>  <MolWeight> (608)
572.5853232

>  <Item Name> (608)
Dovitinib Dilactic acid (TKI258 Dilactic aci

>  <Catalog Number> (608)
S2769

>  <Synonyms> (608)
CHIR-258 Dilactic acid

>  <Target> (608)
Flt, FGFR, PDGFR, VEGFR, c-Kit

>  <Form> (608)
Dilactic Acid

>  <URL> (608)
http://www.selleckchem.com/products/dovitinib.html

>  <CAS Number> (608)
852433-84-2

>  <ALogP> (608)
-2.038

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4

>  <HBD_Count> (608)
5

>  <Num_RotatableBonds> (608)
4

$$$$
CP-690550.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (609)
609

>  <Formula> (609)
C16H20N6O

>  <MolWeight> (609)
312.3696

>  <Item Name> (609)
Tofacitinib (CP-690550, Tasocitinib)

>  <Catalog Number> (609)
S2789

>  <Synonyms> (609)
Tasocitinib

>  <Target> (609)
JAK

>  <Form> (609)
Free Base

>  <URL> (609)
http://www.selleckchem.com/products/tofacitinib-cp-690550.html

>  <CAS Number> (609)
477600-75-2

>  <ALogP> (609)
1.512

>  <HBA_Count> (609)
3

>  <HBD_Count> (609)
1

>  <Num_RotatableBonds> (609)
3

>  <Name> (609)
CP-690550.cdx

$$$$
Ciclopirox ethanolamine.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (610)
610

>  <Formula> (610)
C14H24N2O3

>  <MolWeight> (610)
268.35196

>  <Item Name> (610)
Ciclopirox ethanolamine

>  <Catalog Number> (610)
S3019

>  <Synonyms> (610)
N/A

>  <Target> (610)
ATPase

>  <Form> (610)
Ethanolamine

>  <URL> (610)
http://www.selleckchem.com/products/ciclopirox-ethanolamine.html

>  <CAS Number> (610)
41621-49-2

>  <ALogP> (610)
1.302

>  <HBA_Count> (610)
1

>  <HBD_Count> (610)
2

>  <Num_RotatableBonds> (610)
2

>  <Name> (610)
Ciclopirox ethanolamine.cdx

$$$$
Rimonabant.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (611)
611

>  <Formula> (611)
C22H21Cl3N4O

>  <MolWeight> (611)
463.78734

>  <Item Name> (611)
Rimonabant (SR141716)

>  <Catalog Number> (611)
S3021

>  <Synonyms> (611)
N/A

>  <Target> (611)
Cannabinoid Receptor

>  <Form> (611)
Free Base

>  <URL> (611)
http://www.selleckchem.com/products/rimonabant-sr141716.html

>  <CAS Number> (611)
168273-06-1

>  <ALogP> (611)
6.613

>  <HBA_Count> (611)
2

>  <HBD_Count> (611)
1

>  <Num_RotatableBonds> (611)
4

>  <Name> (611)
Rimonabant.cdx

$$$$
Cabazitaxel.cdx
csChFnd80/08041714322D

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620

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Atazanavir sulfate

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S1457

>  <Synonyms> (620)
BMS-232632-05, Reyataz

>  <Target> (620)
HIV Protease

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Sulfate

>  <URL> (620)
http://www.selleckchem.com/products/Atazanavir.html

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229975-97-7

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Atazanavir Sulfate.cdx

$$$$
GSK2118436.cdx
csChFnd80/08041714322D

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621

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C23H20F3N5O2S2

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N/A

>  <Target> (621)
Raf

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Free Base

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1195765-45-7

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GSK2118436.cdx

$$$$
BYL-719.cdx
csChFnd80/08041714322D

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622

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>  <MolWeight> (622)
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>  <Item Name> (622)
Alpelisib (BYL719)

>  <Catalog Number> (622)
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N/A

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PI3K

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>  <Name> (622)
BYL-719.cdx

$$$$
vildagliptin.cdx
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    8.2480    4.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  7  1  0  0  0  0
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 11 12  1  0  0  0  0
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  9 10  3  0  0  0  0
M  END
>  <Mol_ID> (623)
623

>  <Formula> (623)
C17H25N3O2

>  <MolWeight> (623)
303.3993

>  <Item Name> (623)
Vildagliptin (LAF-237)

>  <Catalog Number> (623)
S3033

>  <Synonyms> (623)
Galvus

>  <Target> (623)
DPP-4

>  <Form> (623)
Free Base

>  <URL> (623)
http://www.selleckchem.com/products/vildagliptin-laf-237.html

>  <CAS Number> (623)
274901-16-5

>  <ALogP> (623)
0.179

>  <HBA_Count> (623)
1

>  <HBD_Count> (623)
1

>  <Num_RotatableBonds> (623)
3

>  <Name> (623)
vildagliptin.cdx

$$$$
Pravastatin sodium.cdx
csChFnd80/08041714322D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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
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 16 17  1  0  0  0  0
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 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> (624)
624

>  <Formula> (624)
C23H35NaO7

>  <MolWeight> (624)
446.50957

>  <Item Name> (624)
Pravastatin sodium

>  <Catalog Number> (624)
S3036

>  <Synonyms> (624)
Selektine

>  <Target> (624)
HMG-CoA Reductase

>  <Form> (624)
Free Base

>  <URL> (624)
http://www.selleckchem.com/products/pravastatin-pravachol.html

>  <CAS Number> (624)
81131-70-6

>  <ALogP> (624)
0.682

>  <HBA_Count> (624)
2

>  <HBD_Count> (624)
3

>  <Num_RotatableBonds> (624)
11

>  <Name> (624)
Pravastatin sodium.cdx

$$$$
Daunomycin HCL.cdx
csChFnd80/08041714322D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    4.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3371    3.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237    2.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    8.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   11.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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 18 13  1  0  0  0  0
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 30 31  1  0  0  0  0
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 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (625)
625

>  <Formula> (625)
C27H30ClNO10

>  <MolWeight> (625)
563.9808

>  <Item Name> (625)
Daunorubicin HCl (Daunomycin HCl)

>  <Catalog Number> (625)
S3035

>  <Synonyms> (625)
N/A

>  <Target> (625)
Telomerase

>  <Form> (625)
Hydrochloride

>  <URL> (625)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

>  <CAS Number> (625)
23541-50-6

>  <ALogP> (625)
1.01

>  <HBA_Count> (625)
6

>  <HBD_Count> (625)
4

>  <Num_RotatableBonds> (625)
4

>  <Name> (625)
Daunomycin HCL.cdx

$$$$
Sodium valproate.cdx
csChFnd80/08041714322D

 11  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (626)
626

>  <Formula> (626)
C8H15NaO2

>  <MolWeight> (626)
166.19327

>  <Item Name> (626)
Valproic acid sodium salt (Sodium valproate)

>  <Catalog Number> (626)
S1168

>  <Synonyms> (626)
N/A

>  <Target> (626)
GABA Receptor, HDAC

>  <Form> (626)
Sodium salt 

>  <URL> (626)
http://www.selleckchem.com/products/Sodium-valproate.html

>  <CAS Number> (626)
1069-66-5

>  <ALogP> (626)
1.275

>  <HBA_Count> (626)
0

>  <HBD_Count> (626)
0

>  <Num_RotatableBonds> (626)
5

>  <Name> (626)
Sodium valproate.cdx

$$$$
Thalidomide.cdx
csChFnd80/08041714322D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.4229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (627)
627

>  <Formula> (627)
C13H10N2O4

>  <MolWeight> (627)
258.2295

>  <Item Name> (627)
Thalidomide

>  <Catalog Number> (627)
S1193

>  <Synonyms> (627)
Thalomid

>  <Target> (627)
E3 Ligase ,TNF-alpha

>  <Form> (627)
Free Base

>  <URL> (627)
http://www.selleckchem.com/products/Thalidomide.html

>  <CAS Number> (627)
50-35-1

>  <ALogP> (627)
0.097

>  <HBA_Count> (627)
4

>  <HBD_Count> (627)
1

>  <Num_RotatableBonds> (627)
1

>  <Name> (627)
Thalidomide.cdx

$$$$
Finasteride.cdx
csChFnd80/08041714322D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995    8.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4995   10.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    9.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    8.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  4 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
M  END
>  <Mol_ID> (628)
628

>  <Formula> (628)
C23H36N2O2

>  <MolWeight> (628)
372.54414

>  <Item Name> (628)
Finasteride

>  <Catalog Number> (628)
S1197

>  <Synonyms> (628)
N/A

>  <Target> (628)
5-alpha Reductase

>  <Form> (628)
Free Base

>  <URL> (628)
http://www.selleckchem.com/products/Finasteride.html

>  <CAS Number> (628)
98319-26-7

>  <ALogP> (628)
3.174

>  <HBA_Count> (628)
2

>  <HBD_Count> (628)
2

>  <Num_RotatableBonds> (628)
2

>  <Name> (628)
Finasteride.cdx

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/08041714322D

 31 30  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7701    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    1.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    6.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1635    4.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3138    3.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  2  0  0  0  0
M  END
>  <Mol_ID> (629)
629

>  <Formula> (629)
C22H35NO8

>  <MolWeight> (629)
441.5152

>  <Item Name> (629)
Bisoprolol fumarate

>  <Catalog Number> (629)
S1206

>  <Synonyms> (629)
Zebeta

>  <Target> (629)
Adrenergic Receptor

>  <Form> (629)
fumarate

>  <URL> (629)
http://www.selleckchem.com/products/Bisoprolol-Fumarate.html

>  <CAS Number> (629)
104344-23-2

>  <ALogP> (629)
-0.635

>  <HBA_Count> (629)
5

>  <HBD_Count> (629)
2

>  <Num_RotatableBonds> (629)
14

>  <Name> (629)
Bisoprolol Fumarate.cdx

$$$$
Dacarbazine.cdx
csChFnd80/08041714322D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.7742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (630)
630

>  <Formula> (630)
C6H10N6O

>  <MolWeight> (630)
182.1832

>  <Item Name> (630)
Dacarbazine (DTIC-Dome)

>  <Catalog Number> (630)
S1221

>  <Synonyms> (630)
DTIC

>  <Target> (630)
DNA/RNA Synthesis

>  <Form> (630)
Free Base

>  <URL> (630)
http://www.selleckchem.com/products/Dacarbazine.html

>  <CAS Number> (630)
4342-03-4

>  <ALogP> (630)
-0.344

>  <HBA_Count> (630)
4

>  <HBD_Count> (630)
2

>  <Num_RotatableBonds> (630)
3

>  <Name> (630)
Dacarbazine.cdx

$$$$
Entecavir hydrate.cdx
csChFnd80/08041714322D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994    5.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  6  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (631)
631

>  <Formula> (631)
C12H17N5O4

>  <MolWeight> (631)
295.29448

>  <Item Name> (631)
Entecavir hydrate

>  <Catalog Number> (631)
S1252

>  <Synonyms> (631)
Baraclude

>  <Target> (631)
Reverse Transcriptase

>  <Form> (631)
Hydrate

>  <URL> (631)
http://www.selleckchem.com/products/Entecavir.html

>  <CAS Number> (631)
209216-23-9

>  <ALogP> (631)
-1.611

>  <HBA_Count> (631)
3

>  <HBD_Count> (631)
4

>  <Num_RotatableBonds> (631)
2

>  <Name> (631)
Entecavir hydrate.cdx

$$$$
Rufinamide.cdx
csChFnd80/08041714322D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    0.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (632)
632

>  <Formula> (632)
C10H8F2N4O

>  <MolWeight> (632)
238.1935264

>  <Item Name> (632)
Rufinamide (Banzel)

>  <Catalog Number> (632)
S1256

>  <Synonyms> (632)
Banzel

>  <Target> (632)
Sodium Channel

>  <Form> (632)
Free Base

>  <URL> (632)
http://www.selleckchem.com/products/Rufinamide.html

>  <CAS Number> (632)
106308-44-5

>  <ALogP> (632)
1.437

>  <HBA_Count> (632)
3

>  <HBD_Count> (632)
1

>  <Num_RotatableBonds> (632)
3

>  <Name> (632)
Rufinamide.cdx

$$$$
Acarbose.cdx
csChFnd80/08041714322D

 44 47  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (633)
633

>  <Formula> (633)
C25H43NO18

>  <MolWeight> (633)
645.60482

>  <Item Name> (633)
Acarbose

>  <Catalog Number> (633)
S1271

>  <Synonyms> (633)
Prandase, Precose, Glucobay, Bay-g 5421

>  <Target> (633)
Others

>  <Form> (633)
Free Base

>  <URL> (633)
http://www.selleckchem.com/products/Acarbose.html

>  <CAS Number> (633)
56180-94-0

>  <ALogP> (633)
-6.839

>  <HBA_Count> (633)
5

>  <HBD_Count> (633)
13

>  <Num_RotatableBonds> (633)
9

>  <Name> (633)
Acarbose.cdx

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (634)
634

>  <Formula> (634)
C14H22N2O

>  <MolWeight> (634)
234.33728

>  <Item Name> (634)
Lidocaine (Alphacaine)

>  <Catalog Number> (634)
S1357

>  <Synonyms> (634)
Alphacaine, Xylocaine, lignocaine

>  <Target> (634)
Histamine Receptor

>  <Form> (634)
Free Base

>  <URL> (634)
http://www.selleckchem.com/products/Lidocaine.html

>  <CAS Number> (634)
137-58-6

>  <ALogP> (634)
2.626

>  <HBA_Count> (634)
1

>  <HBD_Count> (634)
1

>  <Num_RotatableBonds> (634)
5

>  <Name> (634)
ALPHACAINE (lidocaine).cdx

$$$$

csChFnd80/08041714322D

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M  END
>  <Mol_ID> (635)
635

>  <Formula> (635)
C19H24BrNO5S2

>  <MolWeight> (635)
490.43156

>  <Item Name> (635)
Tiotropium Bromide hydrate

>  <Catalog Number> (635)
S2547

>  <Synonyms> (635)
N/A

>  <Target> (635)
AChR

>  <Form> (635)
quaternary-N bromide salt&hydrate

>  <URL> (635)
http://www.selleckchem.com/products/Tiotropium-Bromide-hydrate.html

>  <CAS Number> (635)
139404-48-1

>  <ALogP> (635)
-1.727

>  <HBA_Count> (635)
3

>  <HBD_Count> (635)
0

>  <Num_RotatableBonds> (635)
5

$$$$
Tioxolone.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (636)
636

>  <Formula> (636)
C7H4O3S

>  <MolWeight> (636)
168.16986

>  <Item Name> (636)
Tioxolone

>  <Catalog Number> (636)
S2603

>  <Synonyms> (636)
N/A

>  <Target> (636)
Carbonic Anhydrase

>  <Form> (636)
Free Base

>  <URL> (636)
http://www.selleckchem.com/products/tioxolone.html

>  <CAS Number> (636)
4991-65-5

>  <ALogP> (636)
2.303

>  <HBA_Count> (636)
2

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1

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0

>  <Name> (636)
Tioxolone.cdx

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/08041714322D

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 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (637)
637

>  <Formula> (637)
C18H30ClNO3

>  <MolWeight> (637)
343.8887

>  <Item Name> (637)
Betaxolol hydrochloride (Betoptic)

>  <Catalog Number> (637)
S1827

>  <Synonyms> (637)
Lokren ,Kerlone

>  <Target> (637)
Adrenergic Receptor

>  <Form> (637)
Hydrochloride

>  <URL> (637)
http://www.selleckchem.com/products/betaxolol-hydrochloride-betoptic.html

>  <CAS Number> (637)
63659-19-8

>  <ALogP> (637)
2.959

>  <HBA_Count> (637)
2

>  <HBD_Count> (637)
2

>  <Num_RotatableBonds> (637)
11

>  <Name> (637)
Betaxolol hydrochloride.cdx

$$$$
Sodium salicylate.cdx
csChFnd80/08041714322D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (638)
638

>  <Formula> (638)
C7H6NaO3

>  <MolWeight> (638)
161.11051

>  <Item Name> (638)
Sodium salicylate

>  <Catalog Number> (638)
S3137

>  <Synonyms> (638)
N/A

>  <Target> (638)
NF-¦ÊB

>  <Form> (638)
sodium salt

>  <URL> (638)
http://www.selleckchem.com/products/sodium-salicylate.html

>  <CAS Number> (638)
54-21-7

>  <ALogP> (638)
1.217

>  <HBA_Count> (638)
1

>  <HBD_Count> (638)
1

>  <Num_RotatableBonds> (638)
1

>  <Name> (638)
Sodium salicylate.cdx

$$$$
Sulfamerazine.cdx
csChFnd80/08041714322D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (639)
639

>  <Formula> (639)
C11H12N4O2S

>  <MolWeight> (639)
264.30358

>  <Item Name> (639)
Sulfamerazine

>  <Catalog Number> (639)
S3132

>  <Synonyms> (639)
N/A

>  <Target> (639)
Antifection

>  <Form> (639)
Free Base

>  <URL> (639)
http://www.selleckchem.com/products/sulfamerazine.html

>  <CAS Number> (639)
127-79-7

>  <ALogP> (639)
0.595

>  <HBA_Count> (639)
4

>  <HBD_Count> (639)
2

>  <Num_RotatableBonds> (639)
3

>  <Name> (639)
Sulfamerazine.cdx

$$$$
Sulfamethazine.cdx
csChFnd80/08041714322D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    6.2903    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 19  1  0  0  0  0
M  END
>  <Mol_ID> (640)
640

>  <Formula> (640)
C12H14N4O2S

>  <MolWeight> (640)
278.33016

>  <Item Name> (640)
Sulfamethazine

>  <Catalog Number> (640)
S3133

>  <Synonyms> (640)
N/A

>  <Target> (640)
Antifection

>  <Form> (640)
Free Base

>  <URL> (640)
http://www.selleckchem.com/products/sulfamethazine.html

>  <CAS Number> (640)
57-68-1

>  <ALogP> (640)
0.878

>  <HBA_Count> (640)
4

>  <HBD_Count> (640)
2

>  <Num_RotatableBonds> (640)
3

>  <Name> (640)
Sulfamethazine.cdx

$$$$
Trimethoprim.cdx
csChFnd80/08041714322D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (641)
641

>  <Formula> (641)
C14H18N4O3

>  <MolWeight> (641)
290.31772

>  <Item Name> (641)
Trimethoprim

>  <Catalog Number> (641)
S3129

>  <Synonyms> (641)
N/A

>  <Target> (641)
Antifection

>  <Form> (641)
Free Base

>  <URL> (641)
http://www.selleckchem.com/products/trimethoprim.html

>  <CAS Number> (641)
738-70-5

>  <ALogP> (641)
1.543

>  <HBA_Count> (641)
5

>  <HBD_Count> (641)
2

>  <Num_RotatableBonds> (641)
5

>  <Name> (641)
Trimethoprim.cdx

$$$$
Entacapone.cdx
csChFnd80/08041714322D

 22 22  0  0  0  0  0  0  0  0999 V2000
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  3  0  0  0  0
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M  END
>  <Mol_ID> (642)
642

>  <Formula> (642)
C14H15N3O5

>  <MolWeight> (642)
305.286

>  <Item Name> (642)
Entacapone

>  <Catalog Number> (642)
S3147

>  <Synonyms> (642)
N/A

>  <Target> (642)
Histone Methyltransferase

>  <Form> (642)
Free Base

>  <URL> (642)
http://www.selleckchem.com/products/entacapone.html

>  <CAS Number> (642)
130929-57-6

>  <ALogP> (642)
1.658

>  <HBA_Count> (642)
1

>  <HBD_Count> (642)
2

>  <Num_RotatableBonds> (642)
5

>  <Name> (642)
Entacapone.cdx

$$$$
Estradiol Valerate.cdx
csChFnd80/08041714322D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (643)
643

>  <Formula> (643)
C23H32O3

>  <MolWeight> (643)
356.49838

>  <Item Name> (643)
Estradiol valerate

>  <Catalog Number> (643)
S3149

>  <Synonyms> (643)
N/A

>  <Target> (643)
Estrogen/progestogen Receptor

>  <Form> (643)
Free Base

>  <URL> (643)
http://www.selleckchem.com/products/estradiol-valerate.html

>  <CAS Number> (643)
979-32-8

>  <ALogP> (643)
5.796

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2

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1

>  <Num_RotatableBonds> (643)
5

>  <Name> (643)
Estradiol Valerate.cdx

$$$$
Articaine hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (644)
644

>  <Formula> (644)
C13H21ClN2O3S

>  <MolWeight> (644)
320.83544

>  <Item Name> (644)
Articaine HCl

>  <Catalog Number> (644)
S3150

>  <Synonyms> (644)
N/A

>  <Target> (644)
Others

>  <Form> (644)
Hydrochloride

>  <URL> (644)
http://www.selleckchem.com/products/articaine-hydrochloride.html

>  <CAS Number> (644)
23964-57-0

>  <ALogP> (644)
2.454

>  <HBA_Count> (644)
3

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2

>  <Num_RotatableBonds> (644)
7

>  <Name> (644)
Articaine hydrochloride.cdx

$$$$
Gliquidone.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (645)
645

>  <Formula> (645)
C27H33N3O6S

>  <MolWeight> (645)
527.63242

>  <Item Name> (645)
Gliquidone

>  <Catalog Number> (645)
S3151

>  <Synonyms> (645)
Glurenorm

>  <Target> (645)
Potassium Channel

>  <Form> (645)
Free Base

>  <URL> (645)
http://www.selleckchem.com/products/gliquidone.html

>  <CAS Number> (645)
33342-05-1

>  <ALogP> (645)
4.214

>  <HBA_Count> (645)
6

>  <HBD_Count> (645)
2

>  <Num_RotatableBonds> (645)
7

>  <Name> (645)
Gliquidone.cdx

$$$$
Butenafine Hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (646)
646

>  <Formula> (646)
C23H28ClN

>  <MolWeight> (646)
353.92812

>  <Item Name> (646)
Butenafine HCl

>  <Catalog Number> (646)
S3154

>  <Synonyms> (646)
N/A

>  <Target> (646)
Antifection

>  <Form> (646)
HCl

>  <URL> (646)
http://www.selleckchem.com/products/butenafine-hydrochloride.html

>  <CAS Number> (646)
101827-46-7

>  <ALogP> (646)
6.177

>  <HBA_Count> (646)
0

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0

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>  <Name> (646)
Butenafine Hydrochloride.cdx

$$$$
Mepivacaine hydrochloride.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (647)
647

>  <Formula> (647)
C15H23ClN2O

>  <MolWeight> (647)
282.80892

>  <Item Name> (647)
Mepivacaine HCl

>  <Catalog Number> (647)
S3155

>  <Synonyms> (647)
N/A

>  <Target> (647)
Sodium Channel

>  <Form> (647)
HCl

>  <URL> (647)
http://www.selleckchem.com/products/mepivacaine-hydrochloride.html

>  <CAS Number> (647)
1722-62-9

>  <ALogP> (647)
3.363

>  <HBA_Count> (647)
1

>  <HBD_Count> (647)
1

>  <Num_RotatableBonds> (647)
2

>  <Name> (647)
Mepivacaine hydrochloride.cdx

$$$$
Tylosin tartrate.cdx
csChFnd80/08041714322D

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   12.1075   11.3182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.3200   13.4182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (648)
648

>  <Formula> (648)
C50H83NO23

>  <MolWeight> (648)
1066.18692

>  <Item Name> (648)
Tylosin tartrate

>  <Catalog Number> (648)
S3162

>  <Synonyms> (648)
N/A

>  <Target> (648)
Antifection

>  <Form> (648)
Tartrate

>  <URL> (648)
http://www.selleckchem.com/products/tylosin-tartrate.html

>  <CAS Number> (648)
74610-55-2

>  <ALogP> (648)
-2.989

>  <HBA_Count> (648)
14

>  <HBD_Count> (648)
6

>  <Num_RotatableBonds> (648)
16

>  <Name> (648)
Tylosin tartrate.cdx

$$$$
Benztropine mesylate.cdx
csChFnd80/08041714322D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.1714    5.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  8  1  0  0  0  0
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M  END
>  <Mol_ID> (649)
649

>  <Formula> (649)
C22H29NO4S

>  <MolWeight> (649)
403.53496

>  <Item Name> (649)
Benztropine mesylate

>  <Catalog Number> (649)
S3163

>  <Synonyms> (649)
N/A

>  <Target> (649)
Histamine Receptor

>  <Form> (649)
Mesylate

>  <URL> (649)
http://www.selleckchem.com/products/benztropine-mesylate.html

>  <CAS Number> (649)
132-17-2

>  <ALogP> (649)
3.461

>  <HBA_Count> (649)
1

>  <HBD_Count> (649)
0

>  <Num_RotatableBonds> (649)
4

>  <Name> (649)
Benztropine mesylate.cdx

$$$$
Betahistine dihydrochloride.cdx
csChFnd80/08041714322D

 12 10  0  0  0  0  0  0  0  0999 V2000
   22.3586    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3586    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9337    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7213    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5089    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  1  6  2  0  0  0  0
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  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (650)
650

>  <Formula> (650)
C8H14Cl2N2

>  <MolWeight> (650)
209.11616

>  <Item Name> (650)
Betahistine 2HCl

>  <Catalog Number> (650)
S3176

>  <Synonyms> (650)
N/A

>  <Target> (650)
Histamine Receptor

>  <Form> (650)
2HCl

>  <URL> (650)
http://www.selleckchem.com/products/betahistine-dihydrochloride.html

>  <CAS Number> (650)
5579-84-0

>  <ALogP> (650)
1.444

>  <HBA_Count> (650)
1

>  <HBD_Count> (650)
1

>  <Num_RotatableBonds> (650)
3

>  <Name> (650)
Betahistine dihydrochloride.cdx

$$$$
Brinzolamide.cdx
csChFnd80/08041714322D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3834    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5958    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    5.1368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  1  6  1  0  0  0  0
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  5  7  1  0  0  0  0
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 10 11  2  0  0  0  0
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 10 13  1  0  0  0  0
  8 10  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
  2 16  1  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (651)
651

>  <Formula> (651)
C12H21N3O5S3

>  <MolWeight> (651)
383.50724

>  <Item Name> (651)
Brinzolamide

>  <Catalog Number> (651)
S3178

>  <Synonyms> (651)
Azopt

>  <Target> (651)
Carbonic Anhydrase

>  <Form> (651)
Free Base

>  <URL> (651)
http://www.selleckchem.com/products/brinzolamide.html

>  <CAS Number> (651)
138890-62-7

>  <ALogP> (651)
-0.772

>  <HBA_Count> (651)
5

>  <HBD_Count> (651)
2

>  <Num_RotatableBonds> (651)
7

>  <Name> (651)
Brinzolamide.cdx

$$$$
Carbenicillin disodium.cdx
csChFnd80/08041714322D

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.7413    3.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.3761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2255    4.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    5.3379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    4.2975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6537    3.5975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9537    2.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    1.0870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3161    1.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6336    1.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3483    3.3322    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.4353    7.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4253    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0629    5.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3382    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6905    2.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9759    0.9899    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4312    5.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453    3.7576    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.1452    3.7576    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  2  8  1  1  0  0  0
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  3 12  1  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 17 24  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  6  0  0  0
  5 27  1  1  0  0  0
M  END
>  <Mol_ID> (652)
652

>  <Formula> (652)
C17H16N2Na2O6S

>  <MolWeight> (652)
422.36328

>  <Item Name> (652)
Carbenicillin disodium

>  <Catalog Number> (652)
S3179

>  <Synonyms> (652)
N/A

>  <Target> (652)
Antifection

>  <Form> (652)
Disodium

>  <URL> (652)
http://www.selleckchem.com/products/carbenicillin-disodium.html

>  <CAS Number> (652)
4800-94-6

>  <ALogP> (652)
-2.218

>  <HBA_Count> (652)
2

>  <HBD_Count> (652)
1

>  <Num_RotatableBonds> (652)
5

>  <Name> (652)
Carbenicillin disodium.cdx

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/08041714322D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.0549    1.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    4.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    1.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485    4.4129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1485    3.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485    5.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    7.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    5.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    7.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    5.7681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    6.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 15 20  2  0  0  0  0
 12 15  1  0  0  0  0
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  6 10  1  0  0  0  0
 22 23  1  0  0  0  0
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 22 27  1  0  0  0  0
 23 21  1  1  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (653)
653

>  <Formula> (653)
C22H27BrN2O2S

>  <MolWeight> (653)
463.43098

>  <Item Name> (653)
Eletriptan HBr

>  <Catalog Number> (653)
S3180

>  <Synonyms> (653)
N/A

>  <Target> (653)
5-HT Receptor

>  <Form> (653)
HBr

>  <URL> (653)
http://www.selleckchem.com/products/eletriptan-hydrobromide.html

>  <CAS Number> (653)
177834-92-3

>  <ALogP> (653)
4.929

>  <HBA_Count> (653)
2

>  <HBD_Count> (653)
1

>  <Num_RotatableBonds> (653)
6

>  <Name> (653)
Eletriptan hydrobromide.cdx

$$$$
Flumequine.cdx
csChFnd80/08041714322D

 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
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6363    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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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
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
  6 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (654)
654

>  <Formula> (654)
C14H12FNO3

>  <MolWeight> (654)
261.2483832

>  <Item Name> (654)
Flumequine

>  <Catalog Number> (654)
S3181

>  <Synonyms> (654)
N/A

>  <Target> (654)
Topoisomerase

>  <Form> (654)
Free Base

>  <URL> (654)
http://www.selleckchem.com/products/flumequine.html

>  <CAS Number> (654)
42835-25-6

>  <ALogP> (654)
2.27

>  <HBA_Count> (654)
2

>  <HBD_Count> (654)
0

>  <Num_RotatableBonds> (654)
1

>  <Name> (654)
Flumequine.cdx

$$$$
Azlocillin sodium salt.cdx
csChFnd80/08041714322D

 33 35  0  0  0  0  0  0  0  0999 V2000
    5.8899    6.2769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632    4.8789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6562    4.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    5.4651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    6.6393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9000    7.9916    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2523    7.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374    4.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0641    2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3498    4.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   10.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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655

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C20H23N5NaO6S

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484.48129

>  <Item Name> (655)
Azlocillin sodium salt

>  <Catalog Number> (655)
S3195

>  <Synonyms> (655)
N/A

>  <Target> (655)
Antifection

>  <Form> (655)
Sodium Salt

>  <URL> (655)
http://www.selleckchem.com/products/azlocillin-sodium-salt.html

>  <CAS Number> (655)
37091-65-9

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0.004

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Azlocillin sodium salt.cdx

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (656)
656

>  <Formula> (656)
C21H26Cl2F3N3S

>  <MolWeight> (656)
480.4174496

>  <Item Name> (656)
Trifluoperazine 2HCl

>  <Catalog Number> (656)
S3201

>  <Synonyms> (656)
N/A

>  <Target> (656)
Dopamine Receptor

>  <Form> (656)
Dihydrochlorid

>  <URL> (656)
http://www.selleckchem.com/products/trifluoperazine-dihydrochloride.html

>  <CAS Number> (656)
440-17-5

>  <ALogP> (656)
5.739

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0

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>  <Name> (656)
Trifluoperazine dihydrochloride.cdx

$$$$
Meptazinol hydrochloride.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (657)
657

>  <Formula> (657)
C15H24ClNO

>  <MolWeight> (657)
269.81016

>  <Item Name> (657)
Meptazinol HCl

>  <Catalog Number> (657)
S3204

>  <Synonyms> (657)
N/A

>  <Target> (657)
Opioid Receptor

>  <Form> (657)
HCl

>  <URL> (657)
http://www.selleckchem.com/products/meptazinol-hydrochloride.html

>  <CAS Number> (657)
59263-76-2

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Meptazinol hydrochloride.cdx

$$$$
Adrenalone hydrochloride.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (658)
658

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C9H12ClNO3

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Adrenalone HCl

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S3185

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N/A

>  <Target> (658)
Adrenergic Receptor

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hydrochloride

>  <URL> (658)
http://www.selleckchem.com/products/adrenalone-hcl.html

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62-13-5

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Adrenalone hydrochloride.cdx

$$$$
Azacyclonol.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (659)
659

>  <Formula> (659)
C18H21NO

>  <MolWeight> (659)
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>  <Item Name> (659)
Azacyclonol

>  <Catalog Number> (659)
S3196

>  <Synonyms> (659)
N/A

>  <Target> (659)
5-HT Receptor

>  <Form> (659)
Free Base

>  <URL> (659)
http://www.selleckchem.com/products/azacyclonol.html

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115-46-8

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0

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1

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>  <Name> (659)
Azacyclonol.cdx

$$$$
Reboxetine mesylate.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (660)
660

>  <Formula> (660)
C20H27NO6S

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>  <Item Name> (660)
Reboxetine mesylate

>  <Catalog Number> (660)
S3199

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N/A

>  <Target> (660)
Others

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Mesylate

>  <URL> (660)
http://www.selleckchem.com/products/reboxetine-mesylate.html

>  <CAS Number> (660)
98769-84-7

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>  <Name> (660)
Reboxetine mesylate.cdx

$$$$
Triflusal.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (661)
661

>  <Formula> (661)
C10H7F3O4

>  <MolWeight> (661)
248.1553896

>  <Item Name> (661)
Triflusal

>  <Catalog Number> (661)
S3200

>  <Synonyms> (661)
N/A

>  <Target> (661)
COX

>  <Form> (661)
Free Base

>  <URL> (661)
http://www.selleckchem.com/products/triflusal.html

>  <CAS Number> (661)
322-79-2

>  <ALogP> (661)
2.169

>  <HBA_Count> (661)
3

>  <HBD_Count> (661)
0

>  <Num_RotatableBonds> (661)
4

>  <Name> (661)
Triflusal.cdx

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (662)
662

>  <Formula> (662)
C22H19ClN6O2S

>  <MolWeight> (662)
466.94326

>  <Item Name> (662)
Varlitinib

>  <Catalog Number> (662)
S2755

>  <Synonyms> (662)
N/A

>  <Target> (662)
EGFR

>  <Form> (662)
Free Base

>  <URL> (662)
http://www.selleckchem.com/products/arry334543.html

>  <CAS Number> (662)
845272-21-1

>  <ALogP> (662)
4.577

>  <HBA_Count> (662)
6

>  <HBD_Count> (662)
2

>  <Num_RotatableBonds> (662)
7

>  <Name> (662)
Varlitinib(ARRY-334543).cdx

$$$$
Xylazine HCl.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (663)
663

>  <Formula> (663)
C12H17ClN2S

>  <MolWeight> (663)
256.79478

>  <Item Name> (663)
Xylazine HCl

>  <Catalog Number> (663)
S2516

>  <Synonyms> (663)
N/A

>  <Target> (663)
Adrenergic Receptor

>  <Form> (663)
Hydrochloride

>  <URL> (663)
http://www.selleckchem.com/products/Xylazine(Rompun).html

>  <CAS Number> (663)
23076-35-9

>  <ALogP> (663)
3.647

>  <HBA_Count> (663)
1

>  <HBD_Count> (663)
1

>  <Num_RotatableBonds> (663)
2

>  <Name> (663)
Xylazine HCl.cdx

$$$$
Fexofenadine HCl.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (664)
664

>  <Formula> (664)
C32H40ClNO4

>  <MolWeight> (664)
538.1173

>  <Item Name> (664)
Fexofenadine HCl

>  <Catalog Number> (664)
S3208

>  <Synonyms> (664)
N/A

>  <Target> (664)
Histamine Receptor

>  <Form> (664)
hydrochloride

>  <URL> (664)
http://www.selleckchem.com/products/fexofenadine-hcl.html

>  <CAS Number> (664)
153439-40-8

>  <ALogP> (664)
2.989

>  <HBA_Count> (664)
1

>  <HBD_Count> (664)
1

>  <Num_RotatableBonds> (664)
10

>  <Name> (664)
Fexofenadine HCl.cdx

$$$$
Moclobemide.cdx
csChFnd80/08041714322D

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665

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C13H17ClN2O2

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268.73928

>  <Item Name> (665)
Moclobemide (Ro 111163)

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S3212

>  <Synonyms> (665)
N/A

>  <Target> (665)
MAO

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Free Base

>  <URL> (665)
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71320-77-9

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Moclobemide.cdx

$$$$
Ascorbic acid.cdx
csChFnd80/08041714322D

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666

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C6H8O6

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176.12412

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Vitamin C (Ascorbic acid)

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S3114

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N/A

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Vitamin

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Free Base

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50-81-7

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-1.709

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Ascorbic acid.cdx

$$$$
Sulfathiazole.cdx
csChFnd80/08041714322D

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667

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C9H9N3O2S2

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255.31666

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Sulfathiazole

>  <Catalog Number> (667)
S3116

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N/A

>  <Target> (667)
Antifection

>  <Form> (667)
Free Base

>  <URL> (667)
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72-14-0

>  <ALogP> (667)
0.568

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3

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2

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3

>  <Name> (667)
Sulfathiazole.cdx

$$$$
carfilzomib(PR-171).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (668)
668

>  <Formula> (668)
C40H57N5O7

>  <MolWeight> (668)
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>  <Item Name> (668)
Carfilzomib (PR-171)

>  <Catalog Number> (668)
S2853

>  <Synonyms> (668)
N/A

>  <Target> (668)
Proteasome

>  <Form> (668)
Free Base

>  <URL> (668)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

>  <CAS Number> (668)
868540-17-4

>  <ALogP> (668)
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>  <HBA_Count> (668)
7

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4

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>  <Name> (668)
carfilzomib(PR-171).cdx

$$$$
VIOXX (rofecoxib).cdx
csChFnd80/08041714322D

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669

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C17H14O4S

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314.35566

>  <Item Name> (669)
Rofecoxib (Vioxx)

>  <Catalog Number> (669)
S3043

>  <Synonyms> (669)
N/A

>  <Target> (669)
COX

>  <Form> (669)
Free Base

>  <URL> (669)
http://www.selleckchem.com/products/rofecoxib-vioxx.html

>  <CAS Number> (669)
N/A

>  <ALogP> (669)
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>  <Name> (669)
VIOXX (rofecoxib).cdx

$$$$
Azilsartan.cdx
csChFnd80/08041714322D

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    8.2164    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    5.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    6.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8470    5.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103    4.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    4.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    6.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    5.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    5.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    1.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    2.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    3.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    3.2488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    1.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    1.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  3  6  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 13 14  1  0  0  0  0
  1 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 17 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 24 31  1  0  0  0  0
 16 20  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
>  <Mol_ID> (670)
670

>  <Formula> (670)
C25H20N4O5

>  <MolWeight> (670)
456.4501

>  <Item Name> (670)
Azilsartan (TAK-536)

>  <Catalog Number> (670)
S3046

>  <Synonyms> (670)
N/A

>  <Target> (670)
RAAS

>  <Form> (670)
Free Base

>  <URL> (670)
http://www.selleckchem.com/products/azilsartan-tak-536.html

>  <CAS Number> (670)
147403-03-0

>  <ALogP> (670)
4.662

>  <HBA_Count> (670)
6

>  <HBD_Count> (670)
1

>  <Num_RotatableBonds> (670)
7

>  <Name> (670)
Azilsartan.cdx

$$$$
Cinepazide maleate.cdx
csChFnd80/08041714322D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.8531    5.7799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.1799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    7.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    7.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    7.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    5.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    5.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    9.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    3.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    5.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    5.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    7.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    9.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    5.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1022    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3104    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3104    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897    0.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815    2.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1022    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5186    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  2  0  0  0  0
 17 18  1  0  0  0  0
 14 17  1  0  0  0  0
 19 20  1  0  0  0  0
 13 19  1  0  0  0  0
 21 22  1  0  0  0  0
 12 21  1  0  0  0  0
  4  7  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 24 26  1  0  0  0  0
 23 24  1  0  0  0  0
  1 23  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
M  END
>  <Mol_ID> (671)
671

>  <Formula> (671)
C26H35N3O9

>  <MolWeight> (671)
533.5708

>  <Item Name> (671)
Cinepazide maleate

>  <Catalog Number> (671)
S3045

>  <Synonyms> (671)
N/A

>  <Target> (671)
Calcium Channel

>  <Form> (671)
Maleate

>  <URL> (671)
http://www.selleckchem.com/products/cinepazide-maleate.html

>  <CAS Number> (671)
26328-04-1

>  <ALogP> (671)
-1.65

>  <HBA_Count> (671)
7

>  <HBD_Count> (671)
0

>  <Num_RotatableBonds> (671)
9

>  <Name> (671)
Cinepazide maleate.cdx

$$$$
Otilonium Bromide.cdx
csChFnd80/08041714322D

 36 36  0  0  0  0  0  0  0  0999 V2000
   20.6114    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.3990    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5238    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9238    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4715    0.8501    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  5 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 21  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 23  1  0  0  0  0
 16 22  1  0  0  0  0
 13 14  1  0  0  0  0
  9 13  1  0  0  0  0
  4  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3 31  1  0  0  0  0
 32 33  1  0  0  0  0
  3 32  1  0  0  0  0
 34 35  1  0  0  0  0
  3 34  1  0  0  0  0
M  END
>  <Mol_ID> (672)
672

>  <Formula> (672)
C29H43BrN2O4

>  <MolWeight> (672)
563.56672

>  <Item Name> (672)
Otilonium Bromide

>  <Catalog Number> (672)
S3047

>  <Synonyms> (672)
N/A

>  <Target> (672)
AChR

>  <Form> (672)
quaternary-N bromide salt

>  <URL> (672)
http://www.selleckchem.com/products/otilonium-bromide.html

>  <CAS Number> (672)
26095-59-0

>  <ALogP> (672)
2.67

>  <HBA_Count> (672)
4

>  <HBD_Count> (672)
1

>  <Num_RotatableBonds> (672)
17

>  <Name> (672)
Otilonium Bromide.cdx

$$$$
Bosentan hydrate.cdx
csChFnd80/08041714322D

 40 42  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3622    2.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.9436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    7.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    7.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    5.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 11 17  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 23 24  1  0  0  0  0
 30 31  1  0  0  0  0
 25 30  1  0  0  0  0
 14 23  1  0  0  0  0
 33 34  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 15 32  1  0  0  0  0
 10 13  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
  4 36  1  0  0  0  0
M  END
>  <Mol_ID> (673)
673

>  <Formula> (673)
C27H31N5O7S

>  <MolWeight> (673)
569.62934

>  <Item Name> (673)
Bosentan Hydrate

>  <Catalog Number> (673)
S3051

>  <Synonyms> (673)
N/A

>  <Target> (673)
ETA Receptor

>  <Form> (673)
Hydrate

>  <URL> (673)
http://www.selleckchem.com/products/bosentan-hydrate.html

>  <CAS Number> (673)
157212-55-0

>  <ALogP> (673)
3.741

>  <HBA_Count> (673)
9

>  <HBD_Count> (673)
2

>  <Num_RotatableBonds> (673)
11

>  <Name> (673)
Bosentan hydrate.cdx

$$$$
Alverine citrate.cdx
csChFnd80/08041714322D

 34 34  0  0  0  0  0  0  0  0999 V2000
   10.9119    7.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9442    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442    1.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3442    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 10 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 25  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 23 28  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 24 31  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
>  <Mol_ID> (674)
674

>  <Formula> (674)
C26H35NO7

>  <MolWeight> (674)
473.5586

>  <Item Name> (674)
Alverine Citrate

>  <Catalog Number> (674)
S3054

>  <Synonyms> (674)
N/A

>  <Target> (674)
OX Receptor

>  <Form> (674)
Citrate

>  <URL> (674)
http://www.selleckchem.com/products/alverine-citrate.html

>  <CAS Number> (674)
5560-59-8

>  <ALogP> (674)
1.037

>  <HBA_Count> (674)
3

>  <HBD_Count> (674)
0

>  <Num_RotatableBonds> (674)
14

>  <Name> (674)
Alverine citrate.cdx

$$$$
Azelnidipine.cdx
csChFnd80/08041714322D

 43 47  0  0  0  0  0  0  0  0999 V2000
   10.2017    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6266    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9893    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.8390    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  2  0  0  0  0
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 15 19  1  0  0  0  0
  3 13  1  0  0  0  0
  5 22  1  0  0  0  0
  1 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 12 24  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 30  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 32 37  2  0  0  0  0
 31 32  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 38 43  2  0  0  0  0
 31 38  1  0  0  0  0
 27 31  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
>  <Mol_ID> (675)
675

>  <Formula> (675)
C33H34N4O6

>  <MolWeight> (675)
582.64626

>  <Item Name> (675)
Azelnidipine

>  <Catalog Number> (675)
S3053

>  <Synonyms> (675)
N/A

>  <Target> (675)
Calcium Channel

>  <Form> (675)
Free Base

>  <URL> (675)
http://www.selleckchem.com/products/azelnidipine.html

>  <CAS Number> (675)
123524-52-7

>  <ALogP> (675)
4.941

>  <HBA_Count> (675)
4

>  <HBD_Count> (675)
2

>  <Num_RotatableBonds> (675)
11

>  <Name> (675)
Azelnidipine.cdx

$$$$
Solifenacin succinate.cdx
csChFnd80/08041714322D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2000    6.0137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    4.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    8.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    6.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156    5.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1810    7.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1782    9.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0770    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    7.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2294    8.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569    4.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7164    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5039    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7164    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9288    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  1 14  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 13  1  6  0  0  0
 22 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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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> (676)
676

>  <Formula> (676)
C27H32N2O6

>  <MolWeight> (676)
480.55278

>  <Item Name> (676)
Solifenacin succinate

>  <Catalog Number> (676)
S3048

>  <Synonyms> (676)
N/A

>  <Target> (676)
AChR

>  <Form> (676)
Succinate

>  <URL> (676)
http://www.selleckchem.com/products/solifenacin-succinate.html

>  <CAS Number> (676)
242478-38-2

>  <ALogP> (676)
0.635

>  <HBA_Count> (676)
4

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0

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>  <Name> (676)
Solifenacin succinate.cdx

$$$$
Chlorhexidine Hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (677)
677

>  <Formula> (677)
C22H32Cl4N10

>  <MolWeight> (677)
578.36848

>  <Item Name> (677)
Chlorhexidine HCl

>  <Catalog Number> (677)
S3067

>  <Synonyms> (677)
N/A

>  <Target> (677)
Antifection

>  <Form> (677)
Dihydrochlorid

>  <URL> (677)
http://www.selleckchem.com/products/chlorhexidine-hcl.html

>  <CAS Number> (677)
3697-42-5

>  <ALogP> (677)
5.137

>  <HBA_Count> (677)
0

>  <HBD_Count> (677)
6

>  <Num_RotatableBonds> (677)
17

>  <Name> (677)
Chlorhexidine Hydrochloride.cdx

$$$$
Diclofenac Diethylamine.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (678)
678

>  <Formula> (678)
C18H22Cl2N2O2

>  <MolWeight> (678)
369.28548

>  <Item Name> (678)
Diclofenac Diethylamine

>  <Catalog Number> (678)
S3063

>  <Synonyms> (678)
N/A

>  <Target> (678)
COX

>  <Form> (678)
Diethylamine

>  <URL> (678)
http://www.selleckchem.com/products/diclofenac-diethylamine.html

>  <CAS Number> (678)
78213-16-8

>  <ALogP> (678)
2.15

>  <HBA_Count> (678)
1

>  <HBD_Count> (678)
2

>  <Num_RotatableBonds> (678)
6

>  <Name> (678)
Diclofenac Diethylamine.cdx

$$$$
CATAFLAM (diclofenac potassium).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (679)
679

>  <Formula> (679)
C14H10Cl2KNO2

>  <MolWeight> (679)
334.239

>  <Item Name> (679)
Diclofenac Potassium

>  <Catalog Number> (679)
S3062

>  <Synonyms> (679)
N/A

>  <Target> (679)
Immunology & Inflammation related

>  <Form> (679)
Potassium

>  <URL> (679)
http://www.selleckchem.com/products/diclofenac-potassium.html

>  <CAS Number> (679)
15307-81-0

>  <ALogP> (679)
2.899

>  <HBA_Count> (679)
0

>  <HBD_Count> (679)
1

>  <Num_RotatableBonds> (679)
4

>  <Name> (679)
CATAFLAM (diclofenac potassium).cdx

$$$$
Epinephrine HCl.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (680)
680

>  <Formula> (680)
C9H14ClNO3

>  <MolWeight> (680)
219.66536

>  <Item Name> (680)
Epinephrine HCl (Adrenaline)

>  <Catalog Number> (680)
S3061

>  <Synonyms> (680)
N/A

>  <Target> (680)
Adrenergic Receptor

>  <Form> (680)
HCl

>  <URL> (680)
http://www.selleckchem.com/products/epinephrine-hcl-adrenaline.html

>  <CAS Number> (680)
55-31-2

>  <ALogP> (680)
0.754

>  <HBA_Count> (680)
0

>  <HBD_Count> (680)
4

>  <Num_RotatableBonds> (680)
3

>  <Name> (680)
Epinephrine HCl.cdx

$$$$
Beclomethasone dipropionate.cdx
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M  END
>  <Mol_ID> (681)
681

>  <Formula> (681)
C28H37ClO7

>  <MolWeight> (681)
521.04218

>  <Item Name> (681)
Beclomethasone dipropionate

>  <Catalog Number> (681)
S3078

>  <Synonyms> (681)
Beclometasone dipropionate

>  <Target> (681)
Glucocorticoid Receptor

>  <Form> (681)
Free Base

>  <URL> (681)
http://www.selleckchem.com/products/beclomethasone-dipropionate.html

>  <CAS Number> (681)
5534-09-8

>  <ALogP> (681)
4.064

>  <HBA_Count> (681)
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>  <Num_RotatableBonds> (681)
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>  <Name> (681)
Beclomethasone dipropionate.cdx

$$$$
Naloxone HCL.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (682)
682

>  <Formula> (682)
C19H22ClNO4

>  <MolWeight> (682)
363.83528

>  <Item Name> (682)
Naloxone HCl

>  <Catalog Number> (682)
S3066

>  <Synonyms> (682)
N/A

>  <Target> (682)
Opioid Receptor

>  <Form> (682)
HCl

>  <URL> (682)
http://www.selleckchem.com/products/naloxone-hcl.html

>  <CAS Number> (682)
357-08-4

>  <ALogP> (682)
1.835

>  <HBA_Count> (682)
2

>  <HBD_Count> (682)
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>  <Num_RotatableBonds> (682)
2

>  <Name> (682)
Naloxone HCL.cdx

$$$$
Pircetam.cdx
csChFnd80/08041714322D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (683)
683

>  <Formula> (683)
C6H10N2O2

>  <MolWeight> (683)
142.1558

>  <Item Name> (683)
Piracetam

>  <Catalog Number> (683)
S3070

>  <Synonyms> (683)
N/A

>  <Target> (683)
GluR

>  <Form> (683)
Free Base

>  <URL> (683)
http://www.selleckchem.com/products/piracetam.html

>  <CAS Number> (683)
7491-74-9

>  <ALogP> (683)
-1.312

>  <HBA_Count> (683)
2

>  <HBD_Count> (683)
1

>  <Num_RotatableBonds> (683)
2

>  <Name> (683)
Pircetam.cdx

$$$$
Dexmedetomidine.cdx
csChFnd80/08041714322D

 15 16  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (684)
684

>  <Formula> (684)
C13H16N2

>  <MolWeight> (684)
200.27954

>  <Item Name> (684)
Dexmedetomidine

>  <Catalog Number> (684)
S3075

>  <Synonyms> (684)
N/A

>  <Target> (684)
Adrenergic Receptor

>  <Form> (684)
Free Base

>  <URL> (684)
http://www.selleckchem.com/products/dexmedetomidine.html

>  <CAS Number> (684)
113775-47-6

>  <ALogP> (684)
2.996

>  <HBA_Count> (684)
1

>  <HBD_Count> (684)
1

>  <Num_RotatableBonds> (684)
2

>  <Name> (684)
Dexmedetomidine.cdx

$$$$
Foscarnet Sodium.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (685)
685

>  <Formula> (685)
CNa3O5P

>  <MolWeight> (685)
191.950771

>  <Item Name> (685)
Foscarnet Sodium

>  <Catalog Number> (685)
S3076

>  <Synonyms> (685)
N/A

>  <Target> (685)
Reverse Transcriptase

>  <Form> (685)
Sodium

>  <URL> (685)
http://www.selleckchem.com/products/foscarnet-sodium.html

>  <CAS Number> (685)
63585-09-1
63585-09-1

>  <ALogP> (685)
-4.033

>  <HBA_Count> (685)
0

>  <HBD_Count> (685)
0

>  <Num_RotatableBonds> (685)
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>  <Name> (685)
Foscarnet Sodium.cdx

$$$$
atovaquone (atavaquone, Mepron).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (686)
686

>  <Formula> (686)
C22H19ClO3

>  <MolWeight> (686)
366.83746

>  <Item Name> (686)
Atovaquone (Atavaquone)

>  <Catalog Number> (686)
S3079

>  <Synonyms> (686)
N/A

>  <Target> (686)
Antifection

>  <Form> (686)
Free Base

>  <URL> (686)
http://www.selleckchem.com/products/atovaquone-atavaquone.html

>  <CAS Number> (686)
95233-18-4

>  <ALogP> (686)
5.319

>  <HBA_Count> (686)
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>  <HBD_Count> (686)
1

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>  <Name> (686)
atovaquone (atavaquone, Mepron).cdx

$$$$
etravirine (TMC125).cdx
csChFnd80/08041714322D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (687)
687

>  <Formula> (687)
C20H15BrN6O

>  <MolWeight> (687)
435.2767

>  <Item Name> (687)
Etravirine (TMC125)

>  <Catalog Number> (687)
S3080

>  <Synonyms> (687)
N/A

>  <Target> (687)
Reverse Transcriptase

>  <Form> (687)
Free Base

>  <URL> (687)
http://www.selleckchem.com/products/etravirine-tmc125.html

>  <CAS Number> (687)
269055-15-4

>  <ALogP> (687)
5.492

>  <HBA_Count> (687)
3

>  <HBD_Count> (687)
2

>  <Num_RotatableBonds> (687)
4

>  <Name> (687)
etravirine (TMC125).cdx

$$$$
Camostat mesilate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (688)
688

>  <Formula> (688)
C21H26N4O8S

>  <MolWeight> (688)
494.51814

>  <Item Name> (688)
Camostat Mesilate (FOY-305)

>  <Catalog Number> (688)
S2874

>  <Synonyms> (688)
N/A

>  <Target> (688)
HCV Protease

>  <Form> (688)
Mesilate

>  <URL> (688)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

>  <CAS Number> (688)
59721-29-8

>  <ALogP> (688)
0.969

>  <HBA_Count> (688)
5

>  <HBD_Count> (688)
2

>  <Num_RotatableBonds> (688)
10

>  <Name> (688)
Camostat mesilate.cdx

$$$$
Rupatadine fumarate.cdx
csChFnd80/08041714322D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (689)
689

>  <Formula> (689)
C30H30ClN3O4

>  <MolWeight> (689)
532.0299

>  <Item Name> (689)
Rupatadine Fumarate

>  <Catalog Number> (689)
S3052

>  <Synonyms> (689)
N/A

>  <Target> (689)
Histamine Receptor

>  <Form> (689)
Fumarate

>  <URL> (689)
http://www.selleckchem.com/products/rupatadine-fumarate.html

>  <CAS Number> (689)
182349-12-8

>  <ALogP> (689)
2.672

>  <HBA_Count> (689)
4

>  <HBD_Count> (689)
0

>  <Num_RotatableBonds> (689)
4

>  <Name> (689)
Rupatadine fumarate.cdx

$$$$
Ambroxol HCl.cdx
csChFnd80/08041714322D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (690)
690

>  <Formula> (690)
C13H19Br2ClN2O

>  <MolWeight> (690)
414.56376

>  <Item Name> (690)
Ambroxol HCl

>  <Catalog Number> (690)
S3064

>  <Synonyms> (690)
N/A

>  <Target> (690)
Sodium Channel

>  <Form> (690)
Hydrochloride

>  <URL> (690)
http://www.selleckchem.com/products/ambroxol-hcl.html

>  <CAS Number> (690)
23828-92-4

>  <ALogP> (690)
3.121

>  <HBA_Count> (690)
0

>  <HBD_Count> (690)
3

>  <Num_RotatableBonds> (690)
3

>  <Name> (690)
Ambroxol HCl.cdx

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/08041714322D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (691)
691

>  <Formula> (691)
C18H21N5O2

>  <MolWeight> (691)
339.39164

>  <Item Name> (691)
Alogliptin£¨SYR-322£©

>  <Catalog Number> (691)
S2868

>  <Synonyms> (691)
N/A

>  <Target> (691)
DPP-4

>  <Form> (691)
Free Base

>  <URL> (691)
http://www.selleckchem.com/products/alogliptin-syr-322.html

>  <CAS Number> (691)
850649-61-5

>  <ALogP> (691)
1.271

>  <HBA_Count> (691)
2

>  <HBD_Count> (691)
1

>  <Num_RotatableBonds> (691)
3

>  <Name> (691)
Alogliptin(SYR-322).cdx

$$$$
Indacaterol Maleate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (692)
692

>  <Formula> (692)
C28H32N2O7

>  <MolWeight> (692)
508.56288

>  <Item Name> (692)
Indacaterol Maleate

>  <Catalog Number> (692)
S3083

>  <Synonyms> (692)
N/A

>  <Target> (692)
Adrenergic Receptor

>  <Form> (692)
Maleate

>  <URL> (692)
http://www.selleckchem.com/products/indacaterol-maleate.html

>  <CAS Number> (692)
753498-25-8

>  <ALogP> (692)
1.264

>  <HBA_Count> (692)
3

>  <HBD_Count> (692)
4

>  <Num_RotatableBonds> (692)
8

>  <Name> (692)
Indacaterol Maleate.cdx

$$$$
Pirfenidone.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (693)
693

>  <Formula> (693)
C12H11NO

>  <MolWeight> (693)
185.22184

>  <Item Name> (693)
Pirfenidone

>  <Catalog Number> (693)
S2907

>  <Synonyms> (693)
N/A

>  <Target> (693)
TGF-beta/Smad

>  <Form> (693)
Free Base

>  <URL> (693)
http://www.selleckchem.com/products/pirfenidone.html

>  <CAS Number> (693)
53179-13-8

>  <ALogP> (693)
1.905

>  <HBA_Count> (693)
1

>  <HBD_Count> (693)
0

>  <Num_RotatableBonds> (693)
1

>  <Name> (693)
Pirfenidone.cdx

$$$$
S-Ruxolitinib.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (694)
694

>  <Formula> (694)
C17H18N6

>  <MolWeight> (694)
306.36502

>  <Item Name> (694)
S-Ruxolitinib

>  <Catalog Number> (694)
S2902

>  <Synonyms> (694)
N/A

>  <Target> (694)
JAK

>  <Form> (694)
Free Base

>  <URL> (694)
http://www.selleckchem.com/products/s-ruxolitinib.html

>  <CAS Number> (694)
941685-37-6

>  <ALogP> (694)
2.88

>  <HBA_Count> (694)
3

>  <HBD_Count> (694)
1

>  <Num_RotatableBonds> (694)
4

>  <Name> (694)
S-Ruxolitinib.cdx

$$$$
ABILIFY (aripiprazole).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (695)
695

>  <Formula> (695)
C23H27Cl2N3O2

>  <MolWeight> (695)
448.38538

>  <Item Name> (695)
Aripiprazole (Abilify)

>  <Catalog Number> (695)
S1975

>  <Synonyms> (695)
N/A

>  <Target> (695)
5-HT Receptor

>  <Form> (695)
Free Base

>  <URL> (695)
http://www.selleckchem.com/products/aripiprazole-abilify.html

>  <CAS Number> (695)
129722-12-9

>  <ALogP> (695)
4.998

>  <HBA_Count> (695)
2

>  <HBD_Count> (695)
1

>  <Num_RotatableBonds> (695)
7

>  <Name> (695)
ABILIFY (aripiprazole).cdx

$$$$
Duloxetine hydrochloride.cdx
csChFnd80/08041714322D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 21 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (696)
696

>  <Formula> (696)
C18H20ClNOS

>  <MolWeight> (696)
333.8755

>  <Item Name> (696)
Duloxetine HCl (Cymbalta)

>  <Catalog Number> (696)
S2084

>  <Synonyms> (696)
N/A

>  <Target> (696)
5-HT Receptor

>  <Form> (696)
HCl

>  <URL> (696)
http://www.selleckchem.com/products/duloxetine-hcl-cymbalta.html

>  <CAS Number> (696)
136434-34-9

>  <ALogP> (696)
4.228

>  <HBA_Count> (696)
1

>  <HBD_Count> (696)
1

>  <Num_RotatableBonds> (696)
6

>  <Name> (696)
Duloxetine hydrochloride.cdx

$$$$
Almotriptan malate.cdx
csChFnd80/08041714322D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.8404    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2653    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6907    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7966    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.5841    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3759    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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 15  9  1  0  0  0  0
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 18  5  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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 24 25  1  0  0  0  0
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 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (697)
697

>  <Formula> (697)
C21H31N3O7S

>  <MolWeight> (697)
469.55174

>  <Item Name> (697)
Almotriptan malate (Axert)

>  <Catalog Number> (697)
S2096

>  <Synonyms> (697)
N/A

>  <Target> (697)
5-HT Receptor

>  <Form> (697)
Malate

>  <URL> (697)
http://www.selleckchem.com/products/almotriptan-malate-axert.html

>  <CAS Number> (697)
181183-52-8

>  <ALogP> (697)
-1.943

>  <HBA_Count> (697)
4

>  <HBD_Count> (697)
2

>  <Num_RotatableBonds> (697)
9

>  <Name> (697)
Almotriptan malate.cdx

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/08041714322D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.2123    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2123    3.5146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4248    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    3.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9999    2.8146    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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  1  7  1  6  0  0  0
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 11 12  2  0  0  0  0
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 14  8  1  0  0  0  0
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 23 18  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (698)
698

>  <Formula> (698)
C19H21ClFNO3

>  <MolWeight> (698)
365.8263432

>  <Item Name> (698)
Paroxetine HCl

>  <Catalog Number> (698)
S3005

>  <Synonyms> (698)
N/A

>  <Target> (698)
5-HT Receptor

>  <Form> (698)
Hydrochloride

>  <URL> (698)
http://www.selleckchem.com/products/paroxetine-hcl.html

>  <CAS Number> (698)
78246-49-8

>  <ALogP> (698)
3.611

>  <HBA_Count> (698)
3

>  <HBD_Count> (698)
1

>  <Num_RotatableBonds> (698)
4

>  <Name> (698)
Paroxetine hydrochloride.cdx

$$$$
Terazosin hydrochloride.cdx
csChFnd80/08041714322D

 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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  1  7  1  0  0  0  0
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 10  2  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> (699)
699

>  <Formula> (699)
C19H30ClN5O6

>  <MolWeight> (699)
459.9244

>  <Item Name> (699)
Terazosin HCl Dihydrate

>  <Catalog Number> (699)
S2059

>  <Synonyms> (699)
N/A

>  <Target> (699)
Adrenergic Receptor

>  <Form> (699)
HCl & Dihydrate

>  <URL> (699)
http://www.selleckchem.com/products/terazosin-hydrochloride-hytrin.html

>  <CAS Number> (699)
70024-40-7

>  <ALogP> (699)
1.348

>  <HBA_Count> (699)
6

>  <HBD_Count> (699)
1

>  <Num_RotatableBonds> (699)
4

>  <Name> (699)
Terazosin hydrochloride.cdx

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/08041714322D

 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
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   11.7093   17.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9175   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9632   11.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3243   10.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156   11.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3378    9.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989    7.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    6.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909    7.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9630    0.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611    5.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   10.8850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 34  2  0  0  0  0
M  END
>  <Mol_ID> (700)
700

>  <Formula> (700)
C27H37ClN2O5

>  <MolWeight> (700)
505.04608

>  <Item Name> (700)
Ivabradine HCl (Procoralan)

>  <Catalog Number> (700)
S2086

>  <Synonyms> (700)
N/A

>  <Target> (700)
Adrenergic Receptor

>  <Form> (700)
HCl

>  <URL> (700)
http://www.selleckchem.com/products/ivabradine-hcl-procoralan.html

>  <CAS Number> (700)
148849-67-6

>  <ALogP> (700)
3.753

>  <HBA_Count> (700)
5

>  <HBD_Count> (700)
0

>  <Num_RotatableBonds> (700)
10

>  <Name> (700)
Ivabradine hydrocloride.cdx

$$$$
Betaxolol.cdx
csChFnd80/08041714322D

 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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    6.8076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3124    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (701)
701

>  <Formula> (701)
C18H29NO3

>  <MolWeight> (701)
307.42776

>  <Item Name> (701)
Betaxolol (Betoptic)

>  <Catalog Number> (701)
S2091

>  <Synonyms> (701)
N/A

>  <Target> (701)
Adrenergic Receptor

>  <Form> (701)
Free Base

>  <URL> (701)
http://www.selleckchem.com/products/betaxolol-betoptic.html

>  <CAS Number> (701)
659-18-7

>  <ALogP> (701)
2.577

>  <HBA_Count> (701)
2

>  <HBD_Count> (701)
2

>  <Num_RotatableBonds> (701)
11

>  <Name> (701)
Betaxolol.cdx

$$$$
Detomidine hydrochloride.cdx
csChFnd80/08041714322D

 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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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
M  END
>  <Mol_ID> (702)
702

>  <Formula> (702)
C12H15ClN2

>  <MolWeight> (702)
222.7139

>  <Item Name> (702)
Detomidine HCl

>  <Catalog Number> (702)
S2092

>  <Synonyms> (702)
N/A

>  <Target> (702)
Adrenergic Receptor

>  <Form> (702)
HCl

>  <URL> (702)
http://www.selleckchem.com/products/detomidine-hcl.html

>  <CAS Number> (702)
90038-01-0

>  <ALogP> (702)
3.053

>  <HBA_Count> (702)
1

>  <HBD_Count> (702)
1

>  <Num_RotatableBonds> (702)
2

>  <Name> (702)
Detomidine hydrochloride.cdx

$$$$
Cisatracurium besylate.cdx
csChFnd80/08041714322D

 87 92  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580   10.6896    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (703)
703

>  <Formula> (703)
C65H82N2O18S2

>  <MolWeight> (703)
1243.47918

>  <Item Name> (703)
Cisatracurium besylate (Nimbex)

>  <Catalog Number> (703)
S2113

>  <Synonyms> (703)
N/A

>  <Target> (703)
Adrenergic Receptor

>  <Form> (703)
Besylate

>  <URL> (703)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

>  <CAS Number> (703)
96946-42-8

>  <ALogP> (703)
3.646

>  <HBA_Count> (703)
12

>  <HBD_Count> (703)
0

>  <Num_RotatableBonds> (703)
28

>  <Name> (703)
Cisatracurium besylate.cdx

$$$$
Levosulpiride.cdx
csChFnd80/08041714322D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.1827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (704)
704

>  <Formula> (704)
C15H23N3O4S

>  <MolWeight> (704)
341.42582

>  <Item Name> (704)
Levosulpiride (Levogastrol)

>  <Catalog Number> (704)
S2104

>  <Synonyms> (704)
N/A

>  <Target> (704)
Dopamine Receptor

>  <Form> (704)
Free Base

>  <URL> (704)
http://www.selleckchem.com/products/levosulpiride-levogastrol.html

>  <CAS Number> (704)
23672-07-3

>  <ALogP> (704)
0.704

>  <HBA_Count> (704)
4

>  <HBD_Count> (704)
2

>  <Num_RotatableBonds> (704)
6

>  <Name> (704)
Levosulpiride.cdx

$$$$
Trimebutine.cdx
csChFnd80/08041714322D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (705)
705

>  <Formula> (705)
C22H29NO5

>  <MolWeight> (705)
387.46936

>  <Item Name> (705)
Trimebutine

>  <Catalog Number> (705)
S2085

>  <Synonyms> (705)
N/A

>  <Target> (705)
Opioid Receptor

>  <Form> (705)
Free Base

>  <URL> (705)
http://www.selleckchem.com/products/trimebutine.html

>  <CAS Number> (705)
39133-31-8

>  <ALogP> (705)
4.115

>  <HBA_Count> (705)
5

>  <HBD_Count> (705)
0

>  <Num_RotatableBonds> (705)
10

>  <Name> (705)
Trimebutine.cdx

$$$$
Naltrexone hydrochloride.cdx
csChFnd80/08041714322D

 26 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14  8  1  0  0  0  0
 11 15  1  6  0  0  0
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 19 20  1  0  0  0  0
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 20 21  1  0  0  0  0
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 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (706)
706

>  <Formula> (706)
C20H24ClNO4

>  <MolWeight> (706)
377.86186

>  <Item Name> (706)
Naltrexone HCl

>  <Catalog Number> (706)
S2103

>  <Synonyms> (706)
N/A

>  <Target> (706)
Opioid Receptor

>  <Form> (706)
HCl

>  <URL> (706)
http://www.selleckchem.com/products/naltrexone-hcl.html

>  <CAS Number> (706)
16676-29-2

>  <ALogP> (706)
2.039

>  <HBA_Count> (706)
2

>  <HBD_Count> (706)
1

>  <Num_RotatableBonds> (706)
2

>  <Name> (706)
Naltrexone hydrochloride.cdx

$$$$
Melatonin.cdx
csChFnd80/08041714322D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4295    4.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (707)
707

>  <Formula> (707)
C13H16N2O2

>  <MolWeight> (707)
232.27834

>  <Item Name> (707)
Melatonin

>  <Catalog Number> (707)
S1204

>  <Synonyms> (707)
Melatonex

>  <Target> (707)
MT Receptor

>  <Form> (707)
Free Base

>  <URL> (707)
http://www.selleckchem.com/products/Melatonin.html

>  <CAS Number> (707)
73-31-4

>  <ALogP> (707)
1.555

>  <HBA_Count> (707)
2

>  <HBD_Count> (707)
2

>  <Num_RotatableBonds> (707)
4

>  <Name> (707)
Melatonin.cdx

$$$$
Felbamate.cdx
csChFnd80/08041714322D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (708)
708

>  <Formula> (708)
C11H14N2O4

>  <MolWeight> (708)
238.23986

>  <Item Name> (708)
Felbamate

>  <Catalog Number> (708)
S1330

>  <Synonyms> (708)
Felbatol

>  <Target> (708)
NMDAR

>  <Form> (708)
Free Base

>  <URL> (708)
http://www.selleckchem.com/products/Felbamate.html

>  <CAS Number> (708)
25451-15-4

>  <ALogP> (708)
0.984

>  <HBA_Count> (708)
4

>  <HBD_Count> (708)
2

>  <Num_RotatableBonds> (708)
7

>  <Name> (708)
Felbamate.cdx

$$$$
Fluvoxamine maleate.cdx
csChFnd80/08041714322D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926    2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    4.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    4.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    3.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.7046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190    5.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713    4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0135    5.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566    6.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466    7.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6411    7.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    6.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3558    6.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3457    7.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513    4.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8679    5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8679    6.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0846    4.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513    3.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8637    2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8637    1.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0804    3.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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
 13 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (709)
709

>  <Formula> (709)
C19H25F3N2O6

>  <MolWeight> (709)
434.4068096

>  <Item Name> (709)
Fluvoxamine maleate

>  <Catalog Number> (709)
S1336

>  <Synonyms> (709)
Luvox

>  <Target> (709)
5-HT Receptor

>  <Form> (709)
Maleate

>  <URL> (709)
http://www.selleckchem.com/products/Fluvoxamine-maleate.html

>  <CAS Number> (709)
61718-82-9

>  <ALogP> (709)
0.111

>  <HBA_Count> (709)
5

>  <HBD_Count> (709)
1

>  <Num_RotatableBonds> (709)
12

>  <Name> (709)
Fluvoxamine maleate.cdx

$$$$
Oxcarbazepine.cdx
csChFnd80/08041714322D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.2370    2.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    2.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    5.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0263    3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4175    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    1.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  4 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (710)
710

>  <Formula> (710)
C15H12N2O2

>  <MolWeight> (710)
252.26798

>  <Item Name> (710)
Oxcarbazepine

>  <Catalog Number> (710)
S1391

>  <Synonyms> (710)
Trileptal

>  <Target> (710)
Sodium Channel

>  <Form> (710)
Free Base

>  <URL> (710)
http://www.selleckchem.com/products/Oxcarbazepine.html

>  <CAS Number> (710)
28721-07-5

>  <ALogP> (710)
2.131

>  <HBA_Count> (710)
2

>  <HBD_Count> (710)
1

>  <Num_RotatableBonds> (710)
0

>  <Name> (710)
Oxcarbazepine.cdx

$$$$
NAQUIVAL (trichlormethiazide).cdx
csChFnd80/08041714322D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5914    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8039    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8039    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412    3.4976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2287    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (711)
711

>  <Formula> (711)
C8H8Cl3N3O4S2

>  <MolWeight> (711)
380.65582

>  <Item Name> (711)
Trichlormethiazide (Achletin)

>  <Catalog Number> (711)
S1667

>  <Synonyms> (711)
Achletin, Diu-Hydrin, Triflumen

>  <Target> (711)
Others

>  <Form> (711)
Free Base

>  <URL> (711)
http://www.selleckchem.com/products/Trichlormethiazide(Achletin).html

>  <CAS Number> (711)
133-67-5

>  <ALogP> (711)
1.046

>  <HBA_Count> (711)
4

>  <HBD_Count> (711)
3

>  <Num_RotatableBonds> (711)
2

>  <Name> (711)
NAQUIVAL (trichlormethiazide).cdx

$$$$
PROFENAL (suprofen).cdx
csChFnd80/08041714322D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.6322    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4735    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
M  END
>  <Mol_ID> (712)
712

>  <Formula> (712)
C14H12O3S

>  <MolWeight> (712)
260.30828

>  <Item Name> (712)
Suprofen (Profenal)

>  <Catalog Number> (712)
S1761

>  <Synonyms> (712)
Profenal, Topalgic, Suprol

>  <Target> (712)
COX

>  <Form> (712)
Free Base

>  <URL> (712)
http://www.selleckchem.com/products/Suprofen(Profenal).html

>  <CAS Number> (712)
40828-46-4

>  <ALogP> (712)
3.314

>  <HBA_Count> (712)
2

>  <HBD_Count> (712)
0

>  <Num_RotatableBonds> (712)
4

>  <Name> (712)
PROFENAL (suprofen).cdx

$$$$
Pranlukast.cdx
csChFnd80/08041714322D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.8488    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6364    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1108    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1108    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5315    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7397    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9479    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1562    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3644    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5726    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9975    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9975    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7851    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5726    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
 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  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
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (713)
713

>  <Formula> (713)
C27H23N5O4

>  <MolWeight> (713)
481.50262

>  <Item Name> (713)
Pranlukast

>  <Catalog Number> (713)
S1829

>  <Synonyms> (713)
N/A

>  <Target> (713)
Others

>  <Form> (713)
Free Base

>  <URL> (713)
http://www.selleckchem.com/products/pranlukast.html

>  <CAS Number> (713)
103177-37-3

>  <ALogP> (713)
4.232

>  <HBA_Count> (713)
7

>  <HBD_Count> (713)
2

>  <Num_RotatableBonds> (713)
9

>  <Name> (713)
Pranlukast.cdx

$$$$
Oxfendazole.cdx
csChFnd80/08041714322D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6331    1.3951    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
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    9.4248    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8199    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6102    5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    5.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  2 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 14  2  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (714)
714

>  <Formula> (714)
C15H13N3O3S

>  <MolWeight> (714)
315.34702

>  <Item Name> (714)
Oxfendazole

>  <Catalog Number> (714)
S1830

>  <Synonyms> (714)
N/A

>  <Target> (714)
Antifection

>  <Form> (714)
Free Base

>  <URL> (714)
http://www.selleckchem.com/products/oxfendazole.html

>  <CAS Number> (714)
53716-50-0

>  <ALogP> (714)
2.657

>  <HBA_Count> (714)
4

>  <HBD_Count> (714)
2

>  <Num_RotatableBonds> (714)
4

>  <Name> (714)
Oxfendazole.cdx

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/08041714322D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.2115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
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  6 10  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (715)
715

>  <Formula> (715)
C9H9Cl2N5S

>  <MolWeight> (715)
290.17226

>  <Item Name> (715)
Tizanidine HCl

>  <Catalog Number> (715)
S1437

>  <Synonyms> (715)
Zanaflex, Sirdalud

>  <Target> (715)
Adrenergic Receptor

>  <Form> (715)
Hydrochloride

>  <URL> (715)
http://www.selleckchem.com/products/Tizanidine-hydrochloride.html

>  <CAS Number> (715)
64461-82-1

>  <ALogP> (715)
2.199

>  <HBA_Count> (715)
3

>  <HBD_Count> (715)
2

>  <Num_RotatableBonds> (715)
2

>  <Name> (715)
Tizanidine hydrochloride.cdx

$$$$
Erythromycin ethylsuccinate.cdx
csChFnd80/08041714322D

 60 62  0  0  0  0  0  0  0  0999 V2000
    3.6459   10.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7121   11.2122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 31 36  1  6  0  0  0
 30 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 38 46  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 47  1  0  0  0  0
 51 19  1  1  0  0  0
 48 53  1  1  0  0  0
 49 54  1  1  0  0  0
 49 55  1  6  0  0  0
 54 56  1  0  0  0  0
 47 57  1  6  0  0  0
 18 58  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
M  END
>  <Mol_ID> (716)
716

>  <Formula> (716)
C43H75NO16

>  <MolWeight> (716)
862.0527

>  <Item Name> (716)
Erythromycin Ethylsuccinate

>  <Catalog Number> (716)
S4060

>  <Synonyms> (716)
N/A

>  <Target> (716)
Antifection

>  <Form> (716)
Free Base

>  <URL> (716)
http://www.selleckchem.com/products/erythromycin-ethylsuccinate.html

>  <CAS Number> (716)
1264-62-6

>  <ALogP> (716)
2.591

>  <HBA_Count> (716)
12

>  <HBD_Count> (716)
2

>  <Num_RotatableBonds> (716)
14

>  <Name> (716)
Erythromycin ethylsuccinate.cdx

$$$$
Linezolid.cdx
csChFnd80/08041714322D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 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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   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
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   14.5240    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (717)
717

>  <Formula> (717)
C23H23N7O5

>  <MolWeight> (717)
477.47262

>  <Item Name> (717)
Pralatrexate(Folotyn)

>  <Catalog Number> (717)
S1497

>  <Synonyms> (717)
Folotyn

>  <Target> (717)
DHFR

>  <Form> (717)
Free Base

>  <URL> (717)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

>  <CAS Number> (717)
146464-95-1

>  <ALogP> (717)
1.94

>  <HBA_Count> (717)
7

>  <HBD_Count> (717)
3

>  <Num_RotatableBonds> (717)
10

>  <Name> (717)
Linezolid.cdx

$$$$
CAVERJECT (alprostadil).cdx
csChFnd80/08041714322D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6414    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  2  1  0  0  0  0
 19 22  2  0  0  0  0
  1  6  1  6  0  0  0
 21 23  1  6  0  0  0
  7 24  1  6  0  0  0
 18 25  2  0  0  0  0
  2  3  1  1  0  0  0
M  END
>  <Mol_ID> (718)
718

>  <Formula> (718)
C20H34O5

>  <MolWeight> (718)
354.48096

>  <Item Name> (718)
Alprostadil(Caverject)

>  <Catalog Number> (718)
S1508

>  <Synonyms> (718)
Prostaglandin E1, Edex, Muse, Liprostin

>  <Target> (718)
Immunology & Inflammation related

>  <Form> (718)
Free Base

>  <URL> (718)
http://www.selleckchem.com/products/Alprostadil(Caverject).html

>  <CAS Number> (718)
745-65-3

>  <ALogP> (718)
3.644

>  <HBA_Count> (718)
2

>  <HBD_Count> (718)
2

>  <Num_RotatableBonds> (718)
13

>  <Name> (718)
CAVERJECT (alprostadil).cdx

$$$$

csChFnd80/08041714322D

 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
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   10.2440    2.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    5.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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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
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 17 18  1  0  0  0  0
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 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 22  1  6  0  0  0
 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (719)
719

>  <Formula> (719)
C18H25N3O2

>  <MolWeight> (719)
315.41

>  <Item Name> (719)
Saxagliptin (BMS-477118,Onglyza)

>  <Catalog Number> (719)
S1540

>  <Synonyms> (719)
N/A

>  <Target> (719)
DPP-4

>  <Form> (719)
Free Base

>  <URL> (719)
http://www.selleckchem.com/products/Saxagliptin(Onglyza).html

>  <CAS Number> (719)
361442-04-8

>  <ALogP> (719)
0.275

>  <HBA_Count> (719)
1

>  <HBD_Count> (719)
1

>  <Num_RotatableBonds> (719)
2

$$$$
Roxatidine acetate hydrochloride.cdx
csChFnd80/08041714322D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7280    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    3.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    1.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7742    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  0  0  0  0
  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  3  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  2  0  0  0  0
M  END
>  <Mol_ID> (720)
720

>  <Formula> (720)
C19H29ClN2O4

>  <MolWeight> (720)
384.89756

>  <Item Name> (720)
Roxatidine acetate HCl

>  <Catalog Number> (720)
S1880

>  <Synonyms> (720)
N/A

>  <Target> (720)
Histamine Receptor

>  <Form> (720)
Hydrochloride

>  <URL> (720)
http://www.selleckchem.com/products/roxatidine-acetate-hcl.html

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AChR

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COX

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    9.7037    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  6  0  0  0
  6 11  1  6  0  0  0
  5 12  1  6  0  0  0
  7 13  1  1  0  0  0
M  END
>  <Mol_ID> (727)
727

>  <Formula> (727)
C7H17NO5

>  <MolWeight> (727)
195.21358

>  <Item Name> (727)
Meglumine

>  <Catalog Number> (727)
S1974

>  <Synonyms> (727)
N/A

>  <Target> (727)
Others

>  <Form> (727)
Free Base

>  <URL> (727)
http://www.selleckchem.com/products/meglumine.html

>  <CAS Number> (727)
6284-40-8

>  <ALogP> (727)
-2.798

>  <HBA_Count> (727)
0

>  <HBD_Count> (727)
6

>  <Num_RotatableBonds> (727)
6

>  <Name> (727)
Meglumine.cdx

$$$$
Diclazuril.cdx
csChFnd80/08041714322D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  3  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  2  0  0  0  0
M  END
>  <Mol_ID> (728)
728

>  <Formula> (728)
C17H9Cl3N4O2

>  <MolWeight> (728)
407.63796

>  <Item Name> (728)
Diclazuril

>  <Catalog Number> (728)
S2028

>  <Synonyms> (728)
N/A

>  <Target> (728)
Antifection

>  <Form> (728)
Free Base

>  <URL> (728)
http://www.selleckchem.com/products/diclazuril.html

>  <CAS Number> (728)
101831-37-2

>  <ALogP> (728)
4.191

>  <HBA_Count> (728)
3

>  <HBD_Count> (728)
1

>  <Num_RotatableBonds> (728)
3

>  <Name> (728)
Diclazuril.cdx

$$$$
Flunarizine dihydrochloride.cdx
csChFnd80/08041714322D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.1504    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1504    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6248    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9422    8.3854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  8  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  1 24  1  0  0  0  0
 12 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
M  END
>  <Mol_ID> (729)
729

>  <Formula> (729)
C26H28Cl2F2N2

>  <MolWeight> (729)
477.4167264

>  <Item Name> (729)
Flunarizine 2HCl

>  <Catalog Number> (729)
S2030

>  <Synonyms> (729)
N/A

>  <Target> (729)
Calcium Channel

>  <Form> (729)
Dihydrochlorid

>  <URL> (729)
http://www.selleckchem.com/products/flunarizine-dihydrochloride.html

>  <CAS Number> (729)
30484-77-6

>  <ALogP> (729)
6.699

>  <HBA_Count> (729)
0

>  <HBD_Count> (729)
0

>  <Num_RotatableBonds> (729)
6

>  <Name> (729)
Flunarizine dihydrochloride.cdx

$$$$
Fenticonazole nitrate.cdx
csChFnd80/08041714322D

 34 36  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.9270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    5.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    7.7246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3285    3.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4660    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   11.0708    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  3  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  6  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
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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  7  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (730)
730

>  <Formula> (730)
C24H21Cl2N3O4S

>  <MolWeight> (730)
518.41224

>  <Item Name> (730)
Fenticonazole nitrate

>  <Catalog Number> (730)
S2031

>  <Synonyms> (730)
N/A

>  <Target> (730)
Antifection

>  <Form> (730)
Nitrate

>  <URL> (730)
http://www.selleckchem.com/products/fenticonazole-nitrate.html

>  <CAS Number> (730)
73151-29-8

>  <ALogP> (730)
5.176

>  <HBA_Count> (730)
2

>  <HBD_Count> (730)
0

>  <Num_RotatableBonds> (730)
8

>  <Name> (730)
Fenticonazole nitrate.cdx

$$$$
Rebamipide.cdx
csChFnd80/08041714322D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.8455    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    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> (731)
731

>  <Formula> (731)
C19H15ClN2O4

>  <MolWeight> (731)
370.7864

>  <Item Name> (731)
Rebamipide

>  <Catalog Number> (731)
S2032

>  <Synonyms> (731)
N/A

>  <Target> (731)
Others

>  <Form> (731)
Free Base

>  <URL> (731)
http://www.selleckchem.com/products/rebamipide.html

>  <CAS Number> (731)
90098-04-7

>  <ALogP> (731)
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Rebamipide.cdx

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (732)
732

>  <Formula> (732)
C14H21Br2ClN2

>  <MolWeight> (732)
412.59094

>  <Item Name> (732)
Bromhexine HCl

>  <Catalog Number> (732)
S2060

>  <Synonyms> (732)
N/A

>  <Target> (732)
Others

>  <Form> (732)
HCl

>  <URL> (732)
http://www.selleckchem.com/products/bromhexine-hydrochloride.html

>  <CAS Number> (732)
611-75-6

>  <ALogP> (732)
4.894

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Bromhexine hydrochloride.cdx

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (733)
733

>  <Formula> (733)
C24H36O5

>  <MolWeight> (733)
404.53964

>  <Item Name> (733)
Lovastatin (Mevacor)

>  <Catalog Number> (733)
S2061

>  <Synonyms> (733)
N/A

>  <Target> (733)
HMG-CoA Reductase

>  <Form> (733)
Free Base

>  <URL> (733)
http://www.selleckchem.com/products/lovastatin-mevacor.html

>  <CAS Number> (733)
75330-75-5

>  <ALogP> (733)
4.218

>  <HBA_Count> (733)
4

>  <HBD_Count> (733)
1

>  <Num_RotatableBonds> (733)
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>  <Name> (733)
ADENOSINE (adenosine).cdx

$$$$
Tiopronin.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (734)
734

>  <Formula> (734)
C5H9NO3S

>  <MolWeight> (734)
163.19486

>  <Item Name> (734)
Tiopronin (Thiola)

>  <Catalog Number> (734)
S2062

>  <Synonyms> (734)
N/A

>  <Target> (734)
ROS

>  <Form> (734)
Free Base

>  <URL> (734)
http://www.selleckchem.com/products/tiopronin-thiola.html

>  <CAS Number> (734)
1953-02-2

>  <ALogP> (734)
-0.362

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2

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1

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3

>  <Name> (734)
Tiopronin.cdx

$$$$
Balofloxacin.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (735)
735

>  <Formula> (735)
C20H24FN3O4

>  <MolWeight> (735)
389.4206632

>  <Item Name> (735)
Balofloxacin

>  <Catalog Number> (735)
S2064

>  <Synonyms> (735)
N/A

>  <Target> (735)
Topoisomerase

>  <Form> (735)
Free Base

>  <URL> (735)
http://www.selleckchem.com/products/balofloxacin.html

>  <CAS Number> (735)
127294-70-6

>  <ALogP> (735)
-0.615

>  <HBA_Count> (735)
3

>  <HBD_Count> (735)
1

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>  <Name> (735)
Balofloxacin.cdx

$$$$
Lafutidine.cdx
csChFnd80/08041714322D

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  6  7  1  0  0  0  0
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 13  8  1  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (736)
736

>  <Formula> (736)
C22H29N3O4S

>  <MolWeight> (736)
431.54836

>  <Item Name> (736)
Lafutidine

>  <Catalog Number> (736)
S2065

>  <Synonyms> (736)
N/A

>  <Target> (736)
Histamine Receptor

>  <Form> (736)
Free Base

>  <URL> (736)
http://www.selleckchem.com/products/lafutidine.html

>  <CAS Number> (736)
118288-08-7

>  <ALogP> (736)
1.987

>  <HBA_Count> (736)
5

>  <HBD_Count> (736)
1

>  <Num_RotatableBonds> (736)
11

>  <Name> (736)
Lafutidine.cdx

$$$$
Moxonidine.cdx
csChFnd80/08041714322D

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    1.2082    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (737)
737

>  <Formula> (737)
C9H12ClN5O

>  <MolWeight> (737)
241.67748

>  <Item Name> (737)
Moxonidine

>  <Catalog Number> (737)
S2066

>  <Synonyms> (737)
N/A

>  <Target> (737)
Others

>  <Form> (737)
Free Base

>  <URL> (737)
http://www.selleckchem.com/products/moxonidine.html

>  <CAS Number> (737)
75438-57-2

>  <ALogP> (737)
0.598

>  <HBA_Count> (737)
4

>  <HBD_Count> (737)
2

>  <Num_RotatableBonds> (737)
3

>  <Name> (737)
Moxonidine.cdx

$$$$
Argatroban.cdx
csChFnd80/08041714322D

 36 38  0  0  0  0  0  0  0  0999 V2000
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   10.8867    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3031    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 36  1  6  0  0  0
M  END
>  <Mol_ID> (738)
738

>  <Formula> (738)
C23H36N6O5S

>  <MolWeight> (738)
508.63414

>  <Item Name> (738)
Argatroban

>  <Catalog Number> (738)
S2069

>  <Synonyms> (738)
N/A

>  <Target> (738)
Thrombin

>  <Form> (738)
Free Base

>  <URL> (738)
http://www.selleckchem.com/products/argatroban.html

>  <CAS Number> (738)
74863-84-6

>  <ALogP> (738)
1.266

>  <HBA_Count> (738)
4

>  <HBD_Count> (738)
4

>  <Num_RotatableBonds> (738)
10

>  <Name> (738)
Argatroban.cdx

$$$$
Mecarbinate.cdx
csChFnd80/08041714322D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (739)
739

>  <Formula> (739)
C13H15NO3

>  <MolWeight> (739)
233.2631

>  <Item Name> (739)
Mecarbinate

>  <Catalog Number> (739)
S2074

>  <Synonyms> (739)
N/A

>  <Target> (739)
Others

>  <Form> (739)
Free Base

>  <URL> (739)
http://www.selleckchem.com/products/mecarbinate.html

>  <CAS Number> (739)
15574-49-9

>  <ALogP> (739)
2.437

>  <HBA_Count> (739)
2

>  <HBD_Count> (739)
1

>  <Num_RotatableBonds> (739)
3

>  <Name> (739)
Mecarbinate.cdx

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/08041714322D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (740)
740

>  <Formula> (740)
C18H20ClN3O3S

>  <MolWeight> (740)
393.8877

>  <Item Name> (740)
Rosiglitazone HCl

>  <Catalog Number> (740)
S2075

>  <Synonyms> (740)
N/A

>  <Target> (740)
PPAR

>  <Form> (740)
HCl

>  <URL> (740)
http://www.selleckchem.com/products/rosiglitazone-hydrochloride.html

>  <CAS Number> (740)
302543-62-0

>  <ALogP> (740)
3.65

>  <HBA_Count> (740)
4

>  <HBD_Count> (740)
1

>  <Num_RotatableBonds> (740)
7

>  <Name> (740)
Rosiglitazone hydrochloride.cdx

$$$$
Atorvastatin calcium.cdx
csChFnd80/08041714322D

 83 88  0  0  0  0  0  0  0  0999 V2000
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   20.4408   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5288   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3098   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (741)
741

>  <Formula> (741)
C66H68CaF2N4O10

>  <MolWeight> (741)
1155.3417264

>  <Item Name> (741)
Atorvastatin calcium (Lipitor)

>  <Catalog Number> (741)
S2077

>  <Synonyms> (741)
N/A

>  <Target> (741)
HMG-CoA Reductase

>  <Form> (741)
Calcium

>  <URL> (741)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

>  <CAS Number> (741)
134523-03-8

>  <ALogP> (741)
8.163

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2

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6

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24

>  <Name> (741)
Atorvastatin calcium.cdx

$$$$
Famotidine.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (742)
742

>  <Formula> (742)
C8H15N7O2S3

>  <MolWeight> (742)
337.4454

>  <Item Name> (742)
Famotidine (Pepcid)

>  <Catalog Number> (742)
S2078

>  <Synonyms> (742)
N/A

>  <Target> (742)
Histamine Receptor

>  <Form> (742)
Free Base

>  <URL> (742)
http://www.selleckchem.com/products/famotidine-pepcid.html

>  <CAS Number> (742)
76824-35-6

>  <ALogP> (742)
-1.328

>  <HBA_Count> (742)
3

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4

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9

>  <Name> (742)
Famotidine.cdx

$$$$
Moexipril hydrochloride.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (743)
743

>  <Formula> (743)
C27H35ClN2O7

>  <MolWeight> (743)
535.029

>  <Item Name> (743)
Moexipril HCl

>  <Catalog Number> (743)
S2079

>  <Synonyms> (743)
N/A

>  <Target> (743)
RAAS

>  <Form> (743)
Hydrochloride

>  <URL> (743)
http://www.selleckchem.com/products/moexipril-hydrochloride.html

>  <CAS Number> (743)
82586-52-5

>  <ALogP> (743)
1.005

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6

>  <HBD_Count> (743)
1

>  <Num_RotatableBonds> (743)
12

>  <Name> (743)
Moexipril hydrochloride.cdx

$$$$
Cleviprex.cdx
csChFnd80/08041714322D

 30 31  0  0  0  0  0  0  0  0999 V2000
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 28 23  1  0  0  0  0
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 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (744)
744

>  <Formula> (744)
C21H23Cl2NO6

>  <MolWeight> (744)
456.31642

>  <Item Name> (744)
Clevidipine Butyrate

>  <Catalog Number> (744)
S2080

>  <Synonyms> (744)
N/A

>  <Target> (744)
Calcium Channel

>  <Form> (744)
Free Base

>  <URL> (744)
http://www.selleckchem.com/products/cleviprex-clevidipine.html

>  <CAS Number> (744)
167221-71-8

>  <ALogP> (744)
4.145

>  <HBA_Count> (744)
6

>  <HBD_Count> (744)
1

>  <Num_RotatableBonds> (744)
10

>  <Name> (744)
Cleviprex.cdx

$$$$
Adiphenine hydrochloride.cdx
csChFnd80/08041714322D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  3  1  0  0  0  0
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M  END
>  <Mol_ID> (745)
745

>  <Formula> (745)
C20H26ClNO2

>  <MolWeight> (745)
347.87894

>  <Item Name> (745)
Adiphenine HCl

>  <Catalog Number> (745)
S2082

>  <Synonyms> (745)
N/A

>  <Target> (745)
AChR

>  <Form> (745)
HCl

>  <URL> (745)
http://www.selleckchem.com/products/adiphenine-hcl.html

>  <CAS Number> (745)
50-42-0

>  <ALogP> (745)
4.433

>  <HBA_Count> (745)
2

>  <HBD_Count> (745)
0

>  <Num_RotatableBonds> (745)
9

>  <Name> (745)
Adiphenine hydrochloride.cdx

$$$$
Rivastigmine tartrate.cdx
csChFnd80/08041714322D

 28 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (746)
746

>  <Formula> (746)
C18H28N2O8

>  <MolWeight> (746)
400.42352

>  <Item Name> (746)
Rivastigmine tartrate (Exelon)

>  <Catalog Number> (746)
S2087

>  <Synonyms> (746)
N/A

>  <Target> (746)
AChR

>  <Form> (746)
Tartrate

>  <URL> (746)
http://www.selleckchem.com/products/rivastigmine-tartrate-exelon.html

>  <CAS Number> (746)
129101-54-8

>  <ALogP> (746)
-2.099

>  <HBA_Count> (746)
4

>  <HBD_Count> (746)
2

>  <Num_RotatableBonds> (746)
8

>  <Name> (746)
Rivastigmine tartrate.cdx

$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/08041714322D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (747)
747

>  <Formula> (747)
C13H17ClN2

>  <MolWeight> (747)
236.74048

>  <Item Name> (747)
Dexmedetomidine HCl (Precedex)

>  <Catalog Number> (747)
S2090

>  <Synonyms> (747)
N/A

>  <Target> (747)
Androgen Receptor

>  <Form> (747)
HCl

>  <URL> (747)
http://www.selleckchem.com/products/dexmedetomidine-hcl-precedex.html

>  <CAS Number> (747)
145108-58-3

>  <ALogP> (747)
3.378

>  <HBA_Count> (747)
1

>  <HBD_Count> (747)
1

>  <Num_RotatableBonds> (747)
2

>  <Name> (747)
Dexmedetomidine hydrochloride.cdx

$$$$
Ambrisentan.cdx
csChFnd80/08041714322D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (748)
748

>  <Formula> (748)
C22H22N2O4

>  <MolWeight> (748)
378.42108

>  <Item Name> (748)
Ambrisentan

>  <Catalog Number> (748)
S2097

>  <Synonyms> (748)
N/A

>  <Target> (748)
Endothelin Receptor

>  <Form> (748)
Free Base

>  <URL> (748)
http://www.selleckchem.com/products/ambrisentan.html

>  <CAS Number> (748)
177036-94-1

>  <ALogP> (748)
3.659

>  <HBA_Count> (748)
5

>  <HBD_Count> (748)
0

>  <Num_RotatableBonds> (748)
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>  <Name> (748)
Ambrisentan.cdx

$$$$
Bexarotene.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (749)
749

>  <Formula> (749)
C24H28O2

>  <MolWeight> (749)
348.47792

>  <Item Name> (749)
Bexarotene

>  <Catalog Number> (749)
S2098

>  <Synonyms> (749)
N/A

>  <Target> (749)
Retinoid Receptor

>  <Form> (749)
Free Base

>  <URL> (749)
http://www.selleckchem.com/products/bexarotene.html

>  <CAS Number> (749)
153559-49-0

>  <ALogP> (749)
6.405

>  <HBA_Count> (749)
1

>  <HBD_Count> (749)
0

>  <Num_RotatableBonds> (749)
3

>  <Name> (749)
Bexarotene.cdx

$$$$
Temocapril hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (750)
750

>  <Formula> (750)
C23H29ClN2O5S2

>  <MolWeight> (750)
513.06976

>  <Item Name> (750)
Temocapril HCl

>  <Catalog Number> (750)
S2099

>  <Synonyms> (750)
N/A

>  <Target> (750)
RAAS

>  <Form> (750)
Hydrochloride

>  <URL> (750)
http://www.selleckchem.com/products/temocapril-hcl.html

>  <CAS Number> (750)
110221-44-8

>  <ALogP> (750)
0.787

>  <HBA_Count> (750)
4

>  <HBD_Count> (750)
1

>  <Num_RotatableBonds> (750)
11

>  <Name> (750)
Temocapril hydrochloride.cdx

$$$$
Gabexate mesylate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (751)
751

>  <Formula> (751)
C17H27N3O7S

>  <MolWeight> (751)
417.47718

>  <Item Name> (751)
Gabexate mesylate

>  <Catalog Number> (751)
S2101

>  <Synonyms> (751)
N/A

>  <Target> (751)
Proteasome

>  <Form> (751)
Mesylate

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

>  <CAS Number> (751)
56974-61-9

>  <ALogP> (751)
1.774

>  <HBA_Count> (751)
4

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2

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12

>  <Name> (751)
Gabexate mesylate.cdx

$$$$
Rasagiline mesylate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (752)
752

>  <Formula> (752)
C13H17NO3S

>  <MolWeight> (752)
267.34398

>  <Item Name> (752)
Rasagiline mesylate

>  <Catalog Number> (752)
S2102

>  <Synonyms> (752)
N/A

>  <Target> (752)
MAO

>  <Form> (752)
Mesylate

>  <URL> (752)
http://www.selleckchem.com/products/rasagiline-mesylate.html

>  <CAS Number> (752)
161735-79-1

>  <ALogP> (752)
2.705

>  <HBA_Count> (752)
0

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2

>  <Name> (752)
Rasagiline mesylate.cdx

$$$$
Flunixin meglumine.cdx
csChFnd80/08041714322D

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    4.2000    9.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    9.1933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876   10.5933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   11.1057    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2377    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 12 21  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
>  <Mol_ID> (753)
753

>  <Formula> (753)
C21H28F3N3O7

>  <MolWeight> (753)
491.4581296

>  <Item Name> (753)
Flunixin meglumin

>  <Catalog Number> (753)
S2108

>  <Synonyms> (753)
N/A

>  <Target> (753)
COX

>  <Form> (753)
Meglumin

>  <URL> (753)
http://www.selleckchem.com/products/flunixin-meglumin.html

>  <CAS Number> (753)
42461-84-7

>  <ALogP> (753)
-1.676

>  <HBA_Count> (753)
2

>  <HBD_Count> (753)
7

>  <Num_RotatableBonds> (753)
10

>  <Name> (753)
Flunixin meglumine.cdx

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/08041714322D

 40 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    1.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    4.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    1.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1770    5.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0183    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    7.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    7.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8513    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0595    7.7442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2677    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0595    9.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2719    9.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4844    9.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6926    9.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4759    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6842    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8924    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7637    2.1394    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 11 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (754)
754

>  <Formula> (754)
C31H45ClN2O5S

>  <MolWeight> (754)
593.2174

>  <Item Name> (754)
Dronedarone HCl (Multaq)

>  <Catalog Number> (754)
S2114

>  <Synonyms> (754)
N/A

>  <Target> (754)
Potassium Channel,Sodium 

>  <Form> (754)
HCl

>  <URL> (754)
http://www.selleckchem.com/products/dronedarone-hcl-multaq.html

>  <CAS Number> (754)
141625-93-6

>  <ALogP> (754)
7.397

>  <HBA_Count> (754)
5

>  <HBD_Count> (754)
1

>  <Num_RotatableBonds> (754)
18

>  <Name> (754)
Dronedarone hydrochloride.cdx

$$$$
Conivaptan hydrochloride.cdx
csChFnd80/08041714322D

 39 43  0  0  0  0  0  0  0  0999 V2000
    4.8455    5.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    3.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.4941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2643    3.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6021    4.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1135    5.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4135    6.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0292    6.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0029    5.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9527    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9790    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3168    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6283    3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4829    5.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6293    7.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3503    7.6742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8375    7.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10  3  1  0  0  0  0
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 15  4  1  0  0  0  0
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 21 16  1  0  0  0  0
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 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 28  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Mol_ID> (755)
755

>  <Formula> (755)
C32H27ClN4O2

>  <MolWeight> (755)
535.03538

>  <Item Name> (755)
Conivaptan HCl (Vaprisol)

>  <Catalog Number> (755)
S2116

>  <Synonyms> (755)
N/A

>  <Target> (755)
Vasopressin Receptor

>  <Form> (755)
HCl

>  <URL> (755)
http://www.selleckchem.com/products/conivaptan-hcl-vaprisol.html

>  <CAS Number> (755)
168626-94-6

>  <ALogP> (755)
5.68

>  <HBA_Count> (755)
3

>  <HBD_Count> (755)
2

>  <Num_RotatableBonds> (755)
4

>  <Name> (755)
Conivaptan hydrochloride.cdx

$$$$

csChFnd80/08041714322D

 60 59  0  0  0  0  0  0  0  0999 V2000
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    4.8497    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.8979    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617   10.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (756)
756

>  <Formula> (756)
C44H76N4O10S2

>  <MolWeight> (756)
885.22504

>  <Item Name> (756)
Ibutilide fumarate

>  <Catalog Number> (756)
S2118

>  <Synonyms> (756)
N/A

>  <Target> (756)
Sodium Channel

>  <Form> (756)
Fumarate

>  <URL> (756)
http://www.selleckchem.com/products/ibutilide-fumarate.html

>  <CAS Number> (756)
122647-32-9

>  <ALogP> (756)
1.954

>  <HBA_Count> (756)
6

>  <HBD_Count> (756)
4

>  <Num_RotatableBonds> (756)
30

$$$$
LORELCO (probucol).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (757)
757

>  <Formula> (757)
C31H48O2S2

>  <MolWeight> (757)
516.84162

>  <Item Name> (757)
Probucol

>  <Catalog Number> (757)
S2119

>  <Synonyms> (757)
N/A

>  <Target> (757)
Others

>  <Form> (757)
Free Base

>  <URL> (757)
http://www.selleckchem.com/products/probucol.html

>  <CAS Number> (757)
23288-49-5

>  <ALogP> (757)
9.779

>  <HBA_Count> (757)
0

>  <HBD_Count> (757)
2

>  <Num_RotatableBonds> (757)
8

>  <Name> (757)
LORELCO (probucol).cdx

$$$$
Licofelone.cdx
csChFnd80/08041714322D

 27 30  0  0  0  0  0  0  0  0999 V2000
    5.5212    4.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (758)
758

>  <Formula> (758)
C23H22ClNO2

>  <MolWeight> (758)
379.87928

>  <Item Name> (758)
Licofelone

>  <Catalog Number> (758)
S2121

>  <Synonyms> (758)
N/A

>  <Target> (758)
COX

>  <Form> (758)
Free Base

>  <URL> (758)
http://www.selleckchem.com/products/licofelone.html

>  <CAS Number> (758)
156897-06-2

>  <ALogP> (758)
5.78

>  <HBA_Count> (758)
1

>  <HBD_Count> (758)
0

>  <Num_RotatableBonds> (758)
4

>  <Name> (758)
Licofelone.cdx

$$$$
Levosimendan.cdx
csChFnd80/08041714322D

 21 22  0  0  0  0  0  0  0  0999 V2000
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  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (759)
759

>  <Formula> (759)
C14H12N6O

>  <MolWeight> (759)
280.28468

>  <Item Name> (759)
Levosimendan

>  <Catalog Number> (759)
S2446

>  <Synonyms> (759)
N/A

>  <Target> (759)
Calcium Channel

>  <Form> (759)
Free Base

>  <URL> (759)
http://www.selleckchem.com/products/levosimendan.html

>  <CAS Number> (759)
141505-33-1

>  <ALogP> (759)
1.486

>  <HBA_Count> (759)
3

>  <HBD_Count> (759)
2

>  <Num_RotatableBonds> (759)
3

>  <Name> (759)
Levosimendan.cdx

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (760)
760

>  <Formula> (760)
C24H30F2O6

>  <MolWeight> (760)
452.4882064

>  <Item Name> (760)
Fluocinolone acetonide (Flucort-N)

>  <Catalog Number> (760)
S2470

>  <Synonyms> (760)
Flucort-N

>  <Target> (760)
Glucocorticoid Receptor

>  <Form> (760)
Free Base

>  <URL> (760)
http://www.selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

>  <CAS Number> (760)
67-73-2

>  <ALogP> (760)
0.995

>  <HBA_Count> (760)
4

>  <HBD_Count> (760)
2

>  <Num_RotatableBonds> (760)
2

>  <Name> (760)
CAPEX (fluocinolone acetonide).cdx

$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (761)
761

>  <Formula> (761)
C18H23Cl2NO

>  <MolWeight> (761)
340.28732

>  <Item Name> (761)
Phenoxybenzamine HCl

>  <Catalog Number> (761)
S2499

>  <Synonyms> (761)
N/A

>  <Target> (761)
Androgen Receptor

>  <Form> (761)
HCl

>  <URL> (761)
http://www.selleckchem.com/products/Phenoxybenzamine-hydrochloride.html

>  <CAS Number> (761)
63-92-3

>  <ALogP> (761)
4.96

>  <HBA_Count> (761)
1

>  <HBD_Count> (761)
0

>  <Num_RotatableBonds> (761)
8

>  <Name> (761)
Phenoxybenzamine hydrochloride.cdx

$$$$
Roxithromycin.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (762)
762

>  <Formula> (762)
C41H76N2O15

>  <MolWeight> (762)
837.04654

>  <Item Name> (762)
Roxithromycin (Roxl-150)

>  <Catalog Number> (762)
S2506

>  <Synonyms> (762)
Roxl-150, Roxo, Surlid, Rulide, Biaxsig, Roxar, Roximycin, Roxomycin, Tirabicin, Coroxin

>  <Target> (762)
Antifection

>  <Form> (762)
Free Base

>  <URL> (762)
http://www.selleckchem.com/products/Roxithromycin(Roxl-150).html

>  <CAS Number> (762)
80214-83-1

>  <ALogP> (762)
1.619

>  <HBA_Count> (762)
11

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3

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13

>  <Name> (762)
Roxithromycin.cdx

$$$$
Tenoxicam.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (763)
763

>  <Formula> (763)
C13H11N3O4S2

>  <MolWeight> (763)
337.37414

>  <Item Name> (763)
Tenoxicam(Mobiflex)

>  <Catalog Number> (763)
S2512

>  <Synonyms> (763)
Mobiflex

>  <Target> (763)
COX

>  <Form> (763)
Free Base

>  <URL> (763)
http://www.selleckchem.com/products/Tenoxicam(Mobiflex).html

>  <CAS Number> (763)
59804-37-4

>  <ALogP> (763)
0.454

>  <HBA_Count> (763)
4

>  <HBD_Count> (763)
2

>  <Num_RotatableBonds> (763)
2

>  <Name> (763)
Tenoxicam.cdx

$$$$
Sulbactam sodium.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (764)
764

>  <Formula> (764)
C8H10NNaO5S

>  <MolWeight> (764)
255.22347

>  <Item Name> (764)
Sulbactam sodium (Unasyn)

>  <Catalog Number> (764)
S2551

>  <Synonyms> (764)
N/A

>  <Target> (764)
Antifection

>  <Form> (764)
Sodium  salt

>  <URL> (764)
http://www.selleckchem.com/products/sulbactam-sodium-unasyn.html

>  <CAS Number> (764)
69388-84-7

>  <ALogP> (764)
-2.145

>  <HBA_Count> (764)
3

>  <HBD_Count> (764)
0

>  <Num_RotatableBonds> (764)
1

>  <Name> (764)
Sulbactam sodium.cdx

$$$$
Xylometazoline hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (765)
765

>  <Formula> (765)
C16H25ClN2

>  <MolWeight> (765)
280.8361

>  <Item Name> (765)
Xylometazoline HCl

>  <Catalog Number> (765)
S2576

>  <Synonyms> (765)
N/A

>  <Target> (765)
Adrenergic Receptor

>  <Form> (765)
HCl

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

>  <CAS Number> (765)
1218-35-5

>  <ALogP> (765)
3.906

>  <HBA_Count> (765)
1

>  <HBD_Count> (765)
1

>  <Num_RotatableBonds> (765)
3

>  <Name> (765)
Xylometazoline hydrochloride.cdx

$$$$
ARC029(Nilvadipine).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (766)
766

>  <Formula> (766)
C19H19N3O6

>  <MolWeight> (766)
385.37066

>  <Item Name> (766)
Nilvadipine (ARC029)

>  <Catalog Number> (766)
S2721

>  <Synonyms> (766)
N/A

>  <Target> (766)
Calcium Channel

>  <Form> (766)
Free Base

>  <URL> (766)
http://www.selleckchem.com/products/nilvadipine-arc029.html

>  <CAS Number> (766)
75530-68-6

>  <ALogP> (766)
2.087

>  <HBA_Count> (766)
4

>  <HBD_Count> (766)
1

>  <Num_RotatableBonds> (766)
7

>  <Name> (766)
ARC029(Nilvadipine).cdx

$$$$
Carbazochrome sodium sulfonate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (767)
767

>  <Formula> (767)
C10H11N4NaO5S

>  <MolWeight> (767)
322.27291

>  <Item Name> (767)
Carbazochrome sodium sulfonate

>  <Catalog Number> (767)
S3000

>  <Synonyms> (767)
N/A

>  <Target> (767)
Others

>  <Form> (767)
Sodium

>  <URL> (767)
http://www.selleckchem.com/products/carbazochrome-sodium-sulfonate.html

>  <CAS Number> (767)
51460-26-5

>  <ALogP> (767)
-3.186

>  <HBA_Count> (767)
3

>  <HBD_Count> (767)
2

>  <Num_RotatableBonds> (767)
2

>  <Name> (767)
Carbazochrome sodium sulfonate.cdx

$$$$
RELENZA (zanamivir).cdx
csChFnd80/08041714322D

 24 24  0  0  0  0  0  0  0  0999 V2000
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csChFnd80/08041714322D

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csChFnd80/08041714322D

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VEGFR

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$$$$
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M  END
>  <Mol_ID> (773)
773

>  <Formula> (773)
C13H9F3N2O2

>  <MolWeight> (773)
282.2179696

>  <Item Name> (773)
Niflumic acid

>  <Catalog Number> (773)
S3018

>  <Synonyms> (773)
N/A

>  <Target> (773)
GABA Receptor

>  <Form> (773)
Free Base

>  <URL> (773)
http://www.selleckchem.com/products/niflumic-acid.html

>  <CAS Number> (773)
4394-00-7

>  <ALogP> (773)
3.34

>  <HBA_Count> (773)
2

>  <HBD_Count> (773)
1

>  <Num_RotatableBonds> (773)
4

>  <Name> (773)
Niflumic acid.cdx

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (774)
774

>  <Formula> (774)
C25H35N3O6S

>  <MolWeight> (774)
505.6269

>  <Item Name> (774)
Amprenavir (Agenerase)

>  <Catalog Number> (774)
S1639

>  <Synonyms> (774)
Agenerase

>  <Target> (774)
HIV Protease

>  <Form> (774)
Free Base

>  <URL> (774)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

>  <CAS Number> (774)
161814-49-9

>  <ALogP> (774)
2.429

>  <HBA_Count> (774)
5

>  <HBD_Count> (774)
3

>  <Num_RotatableBonds> (774)
12

>  <Name> (774)
AGENERASE (amprenavir).cdx

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/08041714322D

 46 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (775)
775

>  <Formula> (775)
C29H43N3O8S

>  <MolWeight> (775)
593.73202

>  <Item Name> (775)
Darunavir Ethanolate (Prezista)

>  <Catalog Number> (775)
S1620

>  <Synonyms> (775)
Prezista, TMC114

>  <Target> (775)
HIV Protease

>  <Form> (775)
Ethanolate

>  <URL> (775)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

>  <CAS Number> (775)
635728-49-3

>  <ALogP> (775)
2.622

>  <HBA_Count> (775)
6

>  <HBD_Count> (775)
4

>  <Num_RotatableBonds> (775)
12

>  <Name> (775)
PREZISTA (darunavir ethanolate).cdx

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (776)
776

>  <Formula> (776)
C16H27ClN2O3

>  <MolWeight> (776)
330.85018

>  <Item Name> (776)
Proparacaine HCl

>  <Catalog Number> (776)
S1828

>  <Synonyms> (776)
N/A

>  <Target> (776)
Sodium Channel

>  <Form> (776)
Hydrochloride

>  <URL> (776)
http://www.selleckchem.com/products/proparacaine-hcl.html

>  <CAS Number> (776)
5875-06-9

>  <ALogP> (776)
3.013

>  <HBA_Count> (776)
3

>  <HBD_Count> (776)
1

>  <Num_RotatableBonds> (776)
10

>  <Name> (776)
Proparacaine hydrochloride.cdx

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/08041714322D

 28 30  0  0  0  0  0  0  0  0999 V2000
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777

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Azulfidine, Salazopyrin, Sulphasalazine

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COX,NF-¦ÊB

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http://www.selleckchem.com/products/Sulfasalazine(Azulfidine).html

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599-79-1

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S.A.S.-500 (sulfasalazine).cdx

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778

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HDAC

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ACY-1215.cdx

$$$$
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CETP

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LY 2484595.cdx

$$$$

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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (780)
780

>  <Formula> (780)
C22H23ClKN6O

>  <MolWeight> (780)
462.00892

>  <Item Name> (780)
Losartan potassium

>  <Catalog Number> (780)
S1359

>  <Synonyms> (780)
Cozaar

>  <Target> (780)
RAAS

>  <Form> (780)
Potassium salt

>  <URL> (780)
http://www.selleckchem.com/products/losartan-potassium.html

>  <CAS Number> (780)
124750-99-8

>  <ALogP> (780)
4.241

>  <HBA_Count> (780)
4

>  <HBD_Count> (780)
2

>  <Num_RotatableBonds> (780)
8

$$$$
ZAGAM (sparfloxacin).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (781)
781

>  <Formula> (781)
C19H22F2N4O3

>  <MolWeight> (781)
392.3997864

>  <Item Name> (781)
Sparfloxacin

>  <Catalog Number> (781)
S1884

>  <Synonyms> (781)
N/A

>  <Target> (781)
Antifection

>  <Form> (781)
Free Base

>  <URL> (781)
http://www.selleckchem.com/products/sparfloxacin.html

>  <CAS Number> (781)
110871-86-8

>  <ALogP> (781)
-1.056

>  <HBA_Count> (781)
2

>  <HBD_Count> (781)
2

>  <Num_RotatableBonds> (781)
3

>  <Name> (781)
ZAGAM (sparfloxacin).cdx

$$$$
Tolnaftate.cdx
csChFnd80/08041714322D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (782)
782

>  <Formula> (782)
C19H17NOS

>  <MolWeight> (782)
307.40938

>  <Item Name> (782)
Tolnaftate

>  <Catalog Number> (782)
S2058

>  <Synonyms> (782)
N/A

>  <Target> (782)
Antifection

>  <Form> (782)
Free Base

>  <URL> (782)
http://www.selleckchem.com/products/tolnaftate.html

>  <CAS Number> (782)
2398-96-1

>  <ALogP> (782)
6.289

>  <HBA_Count> (782)
1

>  <HBD_Count> (782)
0

>  <Num_RotatableBonds> (782)
4

>  <Name> (782)
Tolnaftate.cdx

$$$$
Ozagrel hydrochloride.cdx
csChFnd80/08041714322D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (783)
783

>  <Formula> (783)
C13H13ClN2O2

>  <MolWeight> (783)
264.70752

>  <Item Name> (783)
Ozagrel HCl

>  <Catalog Number> (783)
S2067

>  <Synonyms> (783)
N/A

>  <Target> (783)
P450 (e.g. CYP17)

>  <Form> (783)
HCl

>  <URL> (783)
http://www.selleckchem.com/products/ozagrel-hydrochloride.html

>  <CAS Number> (783)
78712-43-3

>  <ALogP> (783)
1.986

>  <HBA_Count> (783)
2

>  <HBD_Count> (783)
0

>  <Num_RotatableBonds> (783)
4

>  <Name> (783)
Ozagrel hydrochloride.cdx

$$$$
Arecoline hydrobromide.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (784)
784

>  <Formula> (784)
C8H14BrNO2

>  <MolWeight> (784)
236.10626

>  <Item Name> (784)
Arecoline HBr

>  <Catalog Number> (784)
S2614

>  <Synonyms> (784)
N/A

>  <Target> (784)
AChR

>  <Form> (784)
HBr

>  <URL> (784)
http://www.selleckchem.com/products/arecoline.html

>  <CAS Number> (784)
300-08-3

>  <ALogP> (784)
1.234

>  <HBA_Count> (784)
2

>  <HBD_Count> (784)
0

>  <Num_RotatableBonds> (784)
2

>  <Name> (784)
Arecoline hydrobromide.cdx

$$$$
OSI-906.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (785)
785

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C26H23N5O

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421.49372

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OSI-906 (Linsitinib)

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S1091

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N/A

>  <Target> (785)
IGF-1R

>  <Form> (785)
Free Base

>  <URL> (785)
http://www.selleckchem.com/products/OSI-906.html

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867160-71-2

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OSI-906.cdx

$$$$
aicar.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (786)
786

>  <Formula> (786)
C9H14N4O5

>  <MolWeight> (786)
258.23126

>  <Item Name> (786)
AICAR (Acadesine)

>  <Catalog Number> (786)
S1802

>  <Synonyms> (786)
AICAR, AICA-riboside

>  <Target> (786)
AMPK

>  <Form> (786)
Free Base

>  <URL> (786)
http://www.selleckchem.com/products/Acadesine.html

>  <CAS Number> (786)
2627-69-2

>  <ALogP> (786)
-2.913

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3

>  <HBD_Count> (786)
5

>  <Num_RotatableBonds> (786)
3

>  <Name> (786)
aicar.cdx

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (787)
787

>  <Formula> (787)
C40H53N7O5S2

>  <MolWeight> (787)
776.02272

>  <Item Name> (787)
Cobicistat (GS-9350)

>  <Catalog Number> (787)
S2900

>  <Synonyms> (787)
N/A

>  <Target> (787)
P450 (e.g. CYP17)

>  <Form> (787)
Free Base

>  <URL> (787)
http://www.selleckchem.com/products/cobicistat-gs-9350.html

>  <CAS Number> (787)
1004316-88-4

>  <ALogP> (787)
4.765

>  <HBA_Count> (787)
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>  <HBD_Count> (787)
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>  <Num_RotatableBonds> (787)
20

>  <Name> (787)
Cobicistat (GS-9350).cdx

$$$$
Pergolide mesylate salt.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (788)
788

>  <Formula> (788)
C20H30N2O3S2

>  <MolWeight> (788)
410.5938

>  <Item Name> (788)
Pergolide mesylate

>  <Catalog Number> (788)
S4000

>  <Synonyms> (788)
N/A

>  <Target> (788)
Dopamine Receptor

>  <Form> (788)
Mesylate

>  <URL> (788)
http://www.selleckchem.com/products/Pergolide-mesylate.html

>  <CAS Number> (788)
66104-23-2

>  <ALogP> (788)
3.696

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0

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>  <Name> (788)
Pergolide mesylate salt.cdx

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/08041714322D

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    8.4786    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    4.0076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8057    7.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0181    8.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2264    7.5633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.4346    8.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5975    8.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8057    6.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4346    9.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6428    7.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 24  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 38 43  2  0  0  0  0
 38 44  1  0  0  0  0
 42 45  2  0  0  0  0
 42 46  1  0  0  0  0
M  END
>  <Mol_ID> (789)
789

>  <Formula> (789)
C32H30FN3O10

>  <MolWeight> (789)
635.5931032

>  <Item Name> (789)
Cabozantinib malate

>  <Catalog Number> (789)
S4001

>  <Synonyms> (789)
N/A

>  <Target> (789)
VEGFR

>  <Form> (789)
Malate

>  <URL> (789)
http://www.selleckchem.com/products/cabozantinib-malate.html

>  <CAS Number> (789)
1140909-48-3

>  <ALogP> (789)
3.331

>  <HBA_Count> (789)
8

>  <HBD_Count> (789)
3

>  <Num_RotatableBonds> (789)
11

>  <Name> (789)
Cabozantinib£¨XL-184) malate.cdx

$$$$
Clindamycin.cdx
csChFnd80/08041714322D

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5618    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0477    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9493    5.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5168    7.1759    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  6  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  6  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
  2 20  1  6  0  0  0
  1 21  1  1  0  0  0
  6 22  1  1  0  0  0
 18 23  1  1  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (790)
790

>  <Formula> (790)
C18H33ClN2O5S

>  <MolWeight> (790)
424.98302

>  <Item Name> (790)
Clindamycin

>  <Catalog Number> (790)
S2830

>  <Synonyms> (790)
N/A

>  <Target> (790)
Others

>  <Form> (790)
Free Base

>  <URL> (790)
http://www.selleckchem.com/products/clindamycin.html

>  <CAS Number> (790)
18323-44-9

>  <ALogP> (790)
1.277

>  <HBA_Count> (790)
2

>  <HBD_Count> (790)
4

>  <Num_RotatableBonds> (790)
7

>  <Name> (790)
Clindamycin.cdx

$$$$
PF-05208749.cdx
csChFnd80/08041714322D

 36 39  0  0  0  0  0  0  0  0999 V2000
   10.9625    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1376    7.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3606    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1376    9.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8040    7.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5706    5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0510    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0510    9.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8040    8.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5706   10.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    6.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4432    9.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    9.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    7.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2658    5.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0676    3.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1510    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    8.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1373    2.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5550    8.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713    9.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1531    1.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5384    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0765    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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  2  5  1  0  0  0  0
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  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
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 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
  5  9  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  2  0  0  0  0
 22 25  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (791)
791

>  <Formula> (791)
C30H35ClN2O3

>  <MolWeight> (791)
507.0635

>  <Item Name> (791)
Bazedoxifene HCl

>  <Catalog Number> (791)
S2128

>  <Synonyms> (791)
PF-05208749 HCl

>  <Target> (791)
Estrogen/progestin receptor

>  <Form> (791)
Hydrochloride

>  <URL> (791)
http://www.selleckchem.com/products/bazedoxifene-hcl.html

>  <CAS Number> (791)
198480-56-7

>  <ALogP> (791)
7.602

>  <HBA_Count> (791)
1

>  <HBD_Count> (791)
2

>  <Num_RotatableBonds> (791)
7

>  <Name> (791)
PF-05208749.cdx

$$$$
acebutolol hydrochloride.cdx
csChFnd80/08041714322D

 25 24  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.5240    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (792)
792

>  <Formula> (792)
C18H29ClN2O4

>  <MolWeight> (792)
372.88686

>  <Item Name> (792)
Acebutolol HCl

>  <Catalog Number> (792)
S4010

>  <Synonyms> (792)
N/A

>  <Target> (792)
Adrenergic Receptor

>  <Form> (792)
Hydrochloride

>  <URL> (792)
http://www.selleckchem.com/products/acebutolol-hcl.html

>  <CAS Number> (792)
34381-68-5

>  <ALogP> (792)
1.997

>  <HBA_Count> (792)
3

>  <HBD_Count> (792)
3

>  <Num_RotatableBonds> (792)
10

>  <Name> (792)
acebutolol hydrochloride.cdx

$$$$
Ampiroxicam.cdx
csChFnd80/08041714322D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2715    3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    3.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7016    3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8526    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2723    1.0764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (793)
793

>  <Formula> (793)
C20H21N3O7S

>  <MolWeight> (793)
447.46164

>  <Item Name> (793)
Ampiroxicam

>  <Catalog Number> (793)
S4011

>  <Synonyms> (793)
N/A

>  <Target> (793)
COX

>  <Form> (793)
Free Base

>  <URL> (793)
http://www.selleckchem.com/products/ampiroxicam.html

>  <CAS Number> (793)
99464-64-9

>  <ALogP> (793)
1.718

>  <HBA_Count> (793)
8

>  <HBD_Count> (793)
1

>  <Num_RotatableBonds> (793)
8

>  <Name> (793)
Ampiroxicam.cdx

$$$$
Lithocholic acid.cdx
csChFnd80/08041714322D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.2613    3.4686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0464    2.7869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2776    4.8703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.3830    4.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    2.7869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 14 30  1  1  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
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 21 23  1  0  0  0  0
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 23 25  1  0  0  0  0
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M  END
>  <Mol_ID> (794)
794

>  <Formula> (794)
C24H40O3

>  <MolWeight> (794)
376.5726

>  <Item Name> (794)
Lithocholic acid

>  <Catalog Number> (794)
S4003

>  <Synonyms> (794)
N/A

>  <Target> (794)
FXR

>  <Form> (794)
Free Base

>  <URL> (794)
http://www.selleckchem.com/products/lithocholic-acid.html

>  <CAS Number> (794)
434-13-9

>  <ALogP> (794)
5.184

>  <HBA_Count> (794)
1

>  <HBD_Count> (794)
1

>  <Num_RotatableBonds> (794)
4

>  <Name> (794)
Lithocholic acid.cdx

$$$$
Mirabegron.cdx
csChFnd80/08041714322D

 28 30  0  0  0  0  0  0  0  0999 V2000
   18.4898    2.3834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2531    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1204    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 N   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
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   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (795)
795

>  <Formula> (795)
C21H24N4O2S

>  <MolWeight> (795)
396.50586

>  <Item Name> (795)
Mirabegron (YM178)

>  <Catalog Number> (795)
S4009

>  <Synonyms> (795)
N/A

>  <Target> (795)
Adrenergic Receptor

>  <Form> (795)
Free Base

>  <URL> (795)
http://www.selleckchem.com/products/mirabegron-ym178.html

>  <CAS Number> (795)
223673-61-8

>  <ALogP> (795)
2.26

>  <HBA_Count> (795)
2

>  <HBD_Count> (795)
4

>  <Num_RotatableBonds> (795)
9

>  <Name> (795)
Mirabegron.cdx

$$$$
Allylthiourea.cdx
csChFnd80/08041714322D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (796)
796

>  <Formula> (796)
C4H8N2S

>  <MolWeight> (796)
116.18472

>  <Item Name> (796)
Allylthiourea

>  <Catalog Number> (796)
S4017

>  <Synonyms> (796)
N/A

>  <Target> (796)
Others

>  <Form> (796)
Free Base

>  <URL> (796)
http://www.selleckchem.com/products/allylthiourea.html

>  <CAS Number> (796)
109-57-9

>  <ALogP> (796)
0.842

>  <HBA_Count> (796)
0

>  <HBD_Count> (796)
2

>  <Num_RotatableBonds> (796)
3

>  <Name> (796)
Allylthiourea.cdx

$$$$
Hyoscyamine (L).cdx
csChFnd80/08041714322D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    3.1266    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0788    4.2083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7011    3.5889    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7399    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    5.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  6  0  0  0
M  END
>  <Mol_ID> (797)
797

>  <Formula> (797)
C17H23NO3

>  <MolWeight> (797)
289.36942

>  <Item Name> (797)
Hyoscyamine (Daturine)

>  <Catalog Number> (797)
S4014

>  <Synonyms> (797)
N/A

>  <Target> (797)
AChR

>  <Form> (797)
Free Base

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    0.0000    3.4127    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (802)
802

>  <Formula> (802)
C18H13NNa2O8S2

>  <MolWeight> (802)
481.40726

>  <Item Name> (802)
Sodium Picosulfate

>  <Catalog Number> (802)
S4020

>  <Synonyms> (802)
Sodium Picosulphate

>  <Target> (802)
Others

>  <Form> (802)
Sodium Salt

>  <URL> (802)
http://www.selleckchem.com/products/sodium-picosulfate.html

>  <CAS Number> (802)
10040-45-6

>  <ALogP> (802)
-1.604

>  <HBA_Count> (802)
3

>  <HBD_Count> (802)
0

>  <Num_RotatableBonds> (802)
7

>  <Name> (802)
Sodium picosulfate.cdx

$$$$
Tolcapone.cdx
csChFnd80/08041714322D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (803)
803

>  <Formula> (803)
C14H11NO5

>  <MolWeight> (803)
273.24084

>  <Item Name> (803)
Tolcapone

>  <Catalog Number> (803)
S4021

>  <Synonyms> (803)
N/A

>  <Target> (803)
Transferase

>  <Form> (803)
Free Base

>  <URL> (803)
http://www.selleckchem.com/products/tolcapone.html

>  <CAS Number> (803)
134308-13-7

>  <ALogP> (803)
3.13

>  <HBA_Count> (803)
1

>  <HBD_Count> (803)
2

>  <Num_RotatableBonds> (803)
3

>  <Name> (803)
Tolcapone.cdx

$$$$
methazolamide.cdx
csChFnd80/08041714322D

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    5.3229    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (804)
804

>  <Formula> (804)
C5H8N4O3S2

>  <MolWeight> (804)
236.27202

>  <Item Name> (804)
Methazolamide

>  <Catalog Number> (804)
S4039

>  <Synonyms> (804)
N/A

>  <Target> (804)
Carbonic Anhydrase

>  <Form> (804)
Free Base

>  <URL> (804)
http://www.selleckchem.com/products/methazolamide.html

>  <CAS Number> (804)
554-57-4

>  <ALogP> (804)
0.03

>  <HBA_Count> (804)
5

>  <HBD_Count> (804)
1

>  <Num_RotatableBonds> (804)
1

>  <Name> (804)
methazolamide.cdx

$$$$
Nabumetone.cdx
csChFnd80/08041714322D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (805)
805

>  <Formula> (805)
C15H16O2

>  <MolWeight> (805)
228.28634

>  <Item Name> (805)
Nabumetone

>  <Catalog Number> (805)
S4051

>  <Synonyms> (805)
Arthaxan, Relafen

>  <Target> (805)
COX

>  <Form> (805)
Free Base

>  <URL> (805)
http://www.selleckchem.com/products/nabumetone.html

>  <CAS Number> (805)
42924-53-8

>  <ALogP> (805)
2.943

>  <HBA_Count> (805)
2

>  <HBD_Count> (805)
0

>  <Num_RotatableBonds> (805)
4

>  <Name> (805)
Nabumetone.cdx

$$$$
sertraline hydrochloride.cdx
csChFnd80/08041714322D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (806)
806

>  <Formula> (806)
C17H18Cl3N

>  <MolWeight> (806)
342.69052

>  <Item Name> (806)
Sertraline HCl

>  <Catalog Number> (806)
S4053

>  <Synonyms> (806)
N/A

>  <Target> (806)
5-HT Receptor

>  <Form> (806)
HCl

>  <URL> (806)
http://www.selleckchem.com/products/sertraline-hcl.html

>  <CAS Number> (806)
79559-97-0

>  <ALogP> (806)
5.378

>  <HBA_Count> (806)
0

>  <HBD_Count> (806)
1

>  <Num_RotatableBonds> (806)
2

>  <Name> (806)
sertraline hydrochloride.cdx

$$$$
ABT-199.cdx
csChFnd80/08041714322D

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N/A

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Bcl-2

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Free Base

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1257044-40-8

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ABT-199.cdx

$$$$
Birinapant (TL32711).cdx
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808

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N/A

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Caspase

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Free Base

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1260251-31-7

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4

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Birinapant (TL32711).cdx

$$$$
Apremilast (CC-10004).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (809)
809

>  <Formula> (809)
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>  <Item Name> (809)
Apremilast (CC-10004)
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>  <Synonyms> (809)
N/A

>  <Target> (809)
PDE

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Free Base

>  <URL> (809)
http://www.selleckchem.com/products/apremilast-cc-10004.html

>  <CAS Number> (809)
608141-41-9

>  <ALogP> (809)
1.509

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>  <Name> (809)
Apremilast (CC-10004).cdx

$$$$
methyclothiazide.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (810)
810

>  <Formula> (810)
C9H11Cl2N3O4S2

>  <MolWeight> (810)
360.23734

>  <Item Name> (810)
Methyclothiazide

>  <Catalog Number> (810)
S4057

>  <Synonyms> (810)
N/A

>  <Target> (810)
Others

>  <Form> (810)
Free Base

>  <URL> (810)
http://www.selleckchem.com/products/methyclothiazide.html

>  <CAS Number> (810)
135-07-9

>  <ALogP> (810)
0.808

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4

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2

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2

>  <Name> (810)
methyclothiazide.cdx

$$$$
retapamulin.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (811)
811

>  <Formula> (811)
C30H47NO4S

>  <MolWeight> (811)
517.76348

>  <Item Name> (811)
Retapamulin

>  <Catalog Number> (811)
S4056

>  <Synonyms> (811)
N/A

>  <Target> (811)
Antifection

>  <Form> (811)
Free Base

>  <URL> (811)
http://www.selleckchem.com/products/retapamulin.html

>  <CAS Number> (811)
224452-66-8

>  <ALogP> (811)
4.154

>  <HBA_Count> (811)
3

>  <HBD_Count> (811)
1

>  <Num_RotatableBonds> (811)
6

>  <Name> (811)
retapamulin.cdx

$$$$
ronidazole.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (812)
812

>  <Formula> (812)
C6H8N4O4

>  <MolWeight> (812)
200.15212

>  <Item Name> (812)
Ronidazole

>  <Catalog Number> (812)
S4062

>  <Synonyms> (812)
N/A

>  <Target> (812)
Antifection

>  <Form> (812)
Free Base

>  <URL> (812)
http://www.selleckchem.com/products/ronidazole.html

>  <CAS Number> (812)
7681-76-7

>  <ALogP> (812)
-0.301

>  <HBA_Count> (812)
3

>  <HBD_Count> (812)
1

>  <Num_RotatableBonds> (812)
4

>  <Name> (812)
ronidazole.cdx

$$$$
ropivacaine hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (813)
813

>  <Formula> (813)
C17H27ClN2O

>  <MolWeight> (813)
310.86208

>  <Item Name> (813)
Ropivacaine HCl

>  <Catalog Number> (813)
S4058

>  <Synonyms> (813)
N/A

>  <Target> (813)
Sodium Channel

>  <Form> (813)
HCl

>  <URL> (813)
http://www.selleckchem.com/products/ropivacaine-hcl.html

>  <CAS Number> (813)
98717-15-8

>  <ALogP> (813)
4.236

>  <HBA_Count> (813)
1

>  <HBD_Count> (813)
1

>  <Num_RotatableBonds> (813)
4

>  <Name> (813)
ropivacaine hydrochloride.cdx

$$$$
Vitamin D3.cdx
csChFnd80/08041714322D

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  2 29  1  6  0  0  0
M  END
>  <Mol_ID> (814)
814

>  <Formula> (814)
C27H44O

>  <MolWeight> (814)
384.63766

>  <Item Name> (814)
Vitamin D3 (Cholecalciferol)

>  <Catalog Number> (814)
S4063

>  <Synonyms> (814)
N/A

>  <Target> (814)
Vitamin

>  <Form> (814)
Free Base

>  <URL> (814)
http://www.selleckchem.com/products/vitamin-d3-cholecalciferol.html

>  <CAS Number> (814)
67-97-0

>  <ALogP> (814)
7.755

>  <HBA_Count> (814)
0

>  <HBD_Count> (814)
1

>  <Num_RotatableBonds> (814)
6

>  <Name> (814)
Vitamin D3.cdx

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/08041714322D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (815)
815

>  <Formula> (815)
C23H27ClO7

>  <MolWeight> (815)
450.90928

>  <Item Name> (815)
Empagliflozin (BI10773)

>  <Catalog Number> (815)
S8022

>  <Synonyms> (815)
N/A

>  <Target> (815)
SGLT

>  <Form> (815)
Free Base

>  <URL> (815)
http://www.selleckchem.com/products/empagliflozin-bi10773.html

>  <CAS Number> (815)
864070-44-0

>  <ALogP> (815)
1.839

>  <HBA_Count> (815)
3

>  <HBD_Count> (815)
4

>  <Num_RotatableBonds> (815)
6

>  <Name> (815)
Empagliflozin (BI10773).cdx

$$$$
Nafcillin sodium monohydrate.cdx
csChFnd80/08041714322D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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 13  6  1  0  0  0  0
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M  END
>  <Mol_ID> (816)
816

>  <Formula> (816)
C21H23N2NaO6S

>  <MolWeight> (816)
454.47189

>  <Item Name> (816)
Nafcillin Sodium

>  <Catalog Number> (816)
S4042

>  <Synonyms> (816)
N/A

>  <Target> (816)
Antifection

>  <Form> (816)
sodium Salt

>  <URL> (816)
http://www.selleckchem.com/products/nafcillin-sodium.html

>  <CAS Number> (816)
7177-50-6

>  <ALogP> (816)
2.213

>  <HBA_Count> (816)
5

>  <HBD_Count> (816)
1

>  <Num_RotatableBonds> (816)
6

>  <Name> (816)
Nafcillin sodium monohydrate.cdx

$$$$
norethindrone.cdx
csChFnd80/08041714322D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2768    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (817)
817

>  <Formula> (817)
C20H26O2

>  <MolWeight> (817)
298.41924

>  <Item Name> (817)
Norethindrone (Norethisterone)

>  <Catalog Number> (817)
S4040

>  <Synonyms> (817)
N/A

>  <Target> (817)
Others

>  <Form> (817)
Free Base

>  <URL> (817)
http://www.selleckchem.com/products/norethindrone-norethisterone.html

>  <CAS Number> (817)
68-22-4

>  <ALogP> (817)
4.315

>  <HBA_Count> (817)
1

>  <HBD_Count> (817)
0

>  <Num_RotatableBonds> (817)
0

>  <Name> (817)
norethindrone.cdx

$$$$
olsalazine sodium.cdx
csChFnd80/08041714322D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.0951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4951    4.9040    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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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (818)
818

>  <Formula> (818)
C14H8N2Na2O6

>  <MolWeight> (818)
346.20266

>  <Item Name> (818)
Olsalazine Sodium

>  <Catalog Number> (818)
S4041

>  <Synonyms> (818)
N/A

>  <Target> (818)
Antifection

>  <Form> (818)
Disodium Salt

>  <URL> (818)
http://www.selleckchem.com/products/olsalazine-sodium.html

>  <CAS Number> (818)
6054-98-4

>  <ALogP> (818)
0.026

>  <HBA_Count> (818)
2

>  <HBD_Count> (818)
2

>  <Num_RotatableBonds> (818)
4

>  <Name> (818)
olsalazine sodium.cdx

$$$$
Tetrahydrozoline hydrochloride.cdx
csChFnd80/08041714322D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.9656    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    3.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    2.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8369    2.2152    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    1.5716    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1463    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.0165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
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  9 10  1  0  0  0  0
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 11  6  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  2  0  0  0  0
 15  8  2  0  0  0  0
  8  7  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (819)
819

>  <Formula> (819)
C13H17ClN2

>  <MolWeight> (819)
236.74048

>  <Item Name> (819)
Tetrahydrozoline HCl

>  <Catalog Number> (819)
S4043

>  <Synonyms> (819)
N/A

>  <Target> (819)
Adrenergic Receptor

>  <Form> (819)
hydrochloride

>  <URL> (819)
http://www.selleckchem.com/products/tetrahydrozoline-hcl.html

>  <CAS Number> (819)
522-48-5

>  <ALogP> (819)
2.567

>  <HBA_Count> (819)
1

>  <HBD_Count> (819)
1

>  <Num_RotatableBonds> (819)
1

>  <Name> (819)
Tetrahydrozoline hydrochloride.cdx

$$$$
Toltrazuril.cdx
csChFnd80/08041714322D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   15.2492    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  9  2  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  5 15  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  2  0  0  0  0
 21 27  2  0  0  0  0
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 25 29  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (820)
820

>  <Formula> (820)
C18H14F3N3O4S

>  <MolWeight> (820)
425.3816696

>  <Item Name> (820)
Toltrazuril

>  <Catalog Number> (820)
S4044

>  <Synonyms> (820)
N/A

>  <Target> (820)
Antifection

>  <Form> (820)
Free Base

>  <URL> (820)
http://www.selleckchem.com/products/toltrazuril.html

>  <CAS Number> (820)
69004-03-1

>  <ALogP> (820)
6.052

>  <HBA_Count> (820)
4

>  <HBD_Count> (820)
1

>  <Num_RotatableBonds> (820)
5

>  <Name> (820)
Toltrazuril.cdx

$$$$
Dibucaine HCL.cdx
csChFnd80/08041714322D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4324    5.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    4.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    5.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    3.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    7.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    7.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    2.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    7.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    7.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    3.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    4.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    2.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080    7.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9307    3.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
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  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
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 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (821)
821

>  <Formula> (821)
C20H30ClN3O2

>  <MolWeight> (821)
379.9241

>  <Item Name> (821)
Dibucaine (Cinchocaine) HCl

>  <Catalog Number> (821)
S4038

>  <Synonyms> (821)
N/A

>  <Target> (821)
Sodium Channel

>  <Form> (821)
hydrochloride

>  <URL> (821)
http://www.selleckchem.com/products/dibucaine-cinchocaine-hcl.html

>  <CAS Number> (821)
61-12-1

>  <ALogP> (821)
4.294

>  <HBA_Count> (821)
3

>  <HBD_Count> (821)
1

>  <Num_RotatableBonds> (821)
10

>  <Name> (821)
Dibucaine HCL.cdx

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/08041714322D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.3913    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1789    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3333    7.0137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
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  4 10  2  0  0  0  0
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  7 13  1  0  0  0  0
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 10 16  1  0  0  0  0
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 13 18  2  0  0  0  0
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 15 19  1  0  0  0  0
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 22 23  1  0  0  0  0
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 23 27  1  0  0  0  0
M  CFW   0 B_NG_STER 2
M  END
>  <Mol_ID> (822)
822

>  <Formula> (822)
C21H27NO4S

>  <MolWeight> (822)
389.50838

>  <Item Name> (822)
Diphemanil Methylsulfate

>  <Catalog Number> (822)
S4034

>  <Synonyms> (822)
N/A

>  <Target> (822)
AChR

>  <Form> (822)
Methylsulfate

>  <URL> (822)
http://www.selleckchem.com/products/diphemanil-methylsulfate.html

>  <CAS Number> (822)
62-97-5

>  <ALogP> (822)
0.038

>  <HBA_Count> (822)
1

>  <HBD_Count> (822)
0

>  <Num_RotatableBonds> (822)
3

>  <Name> (822)
Diphemanil methylsulfate.cdx

$$$$
Doxapram HCl.cdx
csChFnd80/08041714322D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.2658    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4251    5.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8417    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  2  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
 13  3  1  0  0  0  0
 10  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 18  8  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 21  9  1  0  0  0  0
 12 10  1  0  0  0  0
 11 17  1  0  0  0  0
 16 11  1  0  0  0  0
 22 13  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  1  0  0  0  0
 26 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 28 23  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
>  <Mol_ID> (823)
823

>  <Formula> (823)
C24H33ClN2O3

>  <MolWeight> (823)
432.98342

>  <Item Name> (823)
Doxapram HCl

>  <Catalog Number> (823)
S4037

>  <Synonyms> (823)
N/A

>  <Target> (823)
Potassium Channel

>  <Form> (823)
HCl

>  <URL> (823)
http://www.selleckchem.com/products/doxapram-hcl.html

>  <CAS Number> (823)
7081-53-0

>  <ALogP> (823)
3.218

>  <HBA_Count> (823)
2

>  <HBD_Count> (823)
0

>  <Num_RotatableBonds> (823)
6

>  <Name> (823)
Doxapram HCl.cdx

$$$$
Vitamin D2.cdx
csChFnd80/08041714322D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8446    8.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8446    7.0170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1726    8.8446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6352    9.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    6.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9949    7.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047   10.1763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6364    4.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    7.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4239    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6584    9.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897    5.6245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 30  1  1  0  0  0
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  2  6  1  0  0  0  0
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  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
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 20 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  6  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (824)
824

>  <Formula> (824)
C28H44O

>  <MolWeight> (824)
396.64836

>  <Item Name> (824)
Vitamin D2 (Ergocalciferol)

>  <Catalog Number> (824)
S4035

>  <Synonyms> (824)
N/A

>  <Target> (824)
DNA/RNA Synthesis

>  <Form> (824)
Free Base

>  <URL> (824)
http://www.selleckchem.com/products/vitamin-d2-ergocalciferol.html

>  <CAS Number> (824)
50-14-6

>  <ALogP> (824)
7.563

>  <HBA_Count> (824)
0

>  <HBD_Count> (824)
1

>  <Num_RotatableBonds> (824)
5

>  <Name> (824)
Vitamin D2.cdx

$$$$
Desvenlafaxine.cdx
csChFnd80/08041714322D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.5464    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6532    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6351    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (825)
825

>  <Formula> (825)
C16H25NO2

>  <MolWeight> (825)
263.3752

>  <Item Name> (825)
Desvenlafaxine

>  <Catalog Number> (825)
S4113

>  <Synonyms> (825)
O-desmethylvenlafaxine

>  <Target> (825)
5-HT Receptor

>  <Form> (825)
Free Base

>  <URL> (825)
http://www.selleckchem.com/products/desvenlafaxine.html

>  <CAS Number> (825)
93413-62-8

>  <ALogP> (825)
2.796

>  <HBA_Count> (825)
0

>  <HBD_Count> (825)
1

>  <Num_RotatableBonds> (825)
4

>  <Name> (825)
Desvenlafaxine.cdx

$$$$
Desvenlafaxine succinate.cdx
csChFnd80/08041714322D

 27 27  0  0  0  0  0  0  0  0999 V2000
    6.5655    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    7.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736    6.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8458    8.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    9.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    8.2850    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1718    6.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
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 20 27  2  0  0  0  0
M  END
>  <Mol_ID> (826)
826

>  <Formula> (826)
C20H31NO6

>  <MolWeight> (826)
381.46324

>  <Item Name> (826)
Desvenlafaxine Succinate

>  <Catalog Number> (826)
S4112

>  <Synonyms> (826)
N/A

>  <Target> (826)
5-HT Receptor

>  <Form> (826)
Succinate

>  <URL> (826)
http://www.selleckchem.com/products/desvenlafaxine-succinate.html

>  <CAS Number> (826)
386750-22-7

>  <ALogP> (826)
-0.598

>  <HBA_Count> (826)
2

>  <HBD_Count> (826)
1

>  <Num_RotatableBonds> (826)
7

>  <Name> (826)
Desvenlafaxine succinate.cdx

$$$$
Dicloxacillin sodium.cdx
csChFnd80/08041714322D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4364    5.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    5.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2123    5.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  9  1  0  0  0  0
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 28 29  2  0  0  0  0
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 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (827)
827

>  <Formula> (827)
C19H18Cl2N3NaO6S

>  <MolWeight> (827)
510.32349

>  <Item Name> (827)
Dicloxacillin Sodium

>  <Catalog Number> (827)
S4111

>  <Synonyms> (827)
Diclocil

>  <Target> (827)
Antifection

>  <Form> (827)
Sodium Salt

>  <URL> (827)
http://www.selleckchem.com/products/dicloxacillin-sodium.html

>  <CAS Number> (827)
13412-64-1

>  <ALogP> (827)
2.848

>  <HBA_Count> (827)
6

>  <HBD_Count> (827)
1

>  <Num_RotatableBonds> (827)
5

>  <Name> (827)
Dicloxacillin sodium.cdx

$$$$
Estradiol benzoate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (828)
828

>  <Formula> (828)
C25H28O3

>  <MolWeight> (828)
376.48802

>  <Item Name> (828)
Estradiol Benzoate

>  <Catalog Number> (828)
S4110

>  <Synonyms> (828)
N/A

>  <Target> (828)
Estrogen/progestogen Receptor

>  <Form> (828)
Free Base

>  <URL> (828)
http://www.selleckchem.com/products/estradiol-benzoate.html

>  <CAS Number> (828)
50-50-0

>  <ALogP> (828)
5.512

>  <HBA_Count> (828)
2

>  <HBD_Count> (828)
1

>  <Num_RotatableBonds> (828)
3

>  <Name> (828)
Estradiol benzoate.cdx

$$$$
Aminosalicylate sodium.cdx
csChFnd80/08041714322D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.2103    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (829)
829

>  <Formula> (829)
C7H6NNaO3

>  <MolWeight> (829)
175.11721

>  <Item Name> (829)
Sodium 4-Aminosalicylate

>  <Catalog Number> (829)
S4073

>  <Synonyms> (829)
PAS Sodium

>  <Target> (829)
NF-¦ÊB

>  <Form> (829)
Sodium Salt

>  <URL> (829)
http://www.selleckchem.com/products/aminosalicylate-sodium.html

>  <CAS Number> (829)
133-10-8

>  <ALogP> (829)
-1.003

>  <HBA_Count> (829)
0

>  <HBD_Count> (829)
2

>  <Num_RotatableBonds> (829)
1

>  <Name> (829)
Aminosalicylate sodium.cdx

$$$$

csChFnd80/08041714322D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (830)
830

>  <Formula> (830)
C16H14N2O3S

>  <MolWeight> (830)
314.35896

>  <Item Name> (830)
Valdecoxib

>  <Catalog Number> (830)
S4049

>  <Synonyms> (830)
SC-65872, YM-974

>  <Target> (830)
COX

>  <Form> (830)
Free Base

>  <URL> (830)
http://www.selleckchem.com/products/valdecoxib.html

>  <CAS Number> (830)
181695-72-7

>  <ALogP> (830)
2.6

>  <HBA_Count> (830)
4

>  <HBD_Count> (830)
1

>  <Num_RotatableBonds> (830)
3

$$$$
Bisacodyl.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (831)
831

>  <Formula> (831)
C22H19NO4

>  <MolWeight> (831)
361.39056

>  <Item Name> (831)
Bisacodyl

>  <Catalog Number> (831)
S4047

>  <Synonyms> (831)
N/A

>  <Target> (831)
Others

>  <Form> (831)
Free Base

>  <URL> (831)
http://www.selleckchem.com/products/bisacodyl.html

>  <CAS Number> (831)
30652-11-0

>  <ALogP> (831)
3.691

>  <HBA_Count> (831)
5

>  <HBD_Count> (831)
0

>  <Num_RotatableBonds> (831)
7

>  <Name> (831)
Bisacodyl.cdx

$$$$
Carbimazole.cdx
csChFnd80/08041714322D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5661    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (832)
832

>  <Formula> (832)
C7H10N2O2S

>  <MolWeight> (832)
186.2315

>  <Item Name> (832)
Carbimazole

>  <Catalog Number> (832)
S4048

>  <Synonyms> (832)
N/A

>  <Target> (832)
Others

>  <Form> (832)
Free Base

>  <URL> (832)
http://www.selleckchem.com/products/carbimazole.html

>  <CAS Number> (832)
22232-54-8

>  <ALogP> (832)
1.202

>  <HBA_Count> (832)
2

>  <HBD_Count> (832)
0

>  <Num_RotatableBonds> (832)
2

>  <Name> (832)
Carbimazole.cdx

$$$$
Decamethonium bromide.cdx
csChFnd80/08041714322D

 20 17  0  0  0  0  0  0  0  0999 V2000
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   15.4491    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    2.9164    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   14.4259    0.2090    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (833)
833

>  <Formula> (833)
C16H38Br2N2

>  <MolWeight> (833)
418.29432

>  <Item Name> (833)
Decamethonium Bromide

>  <Catalog Number> (833)
S4072

>  <Synonyms> (833)
Syncurine

>  <Target> (833)
AChR

>  <Form> (833)
Bromide

>  <URL> (833)
http://www.selleckchem.com/products/decamethonium-bromide.html

>  <CAS Number> (833)
541-22-0

>  <ALogP> (833)
-3.707

>  <HBA_Count> (833)
0

>  <HBD_Count> (833)
0

>  <Num_RotatableBonds> (833)
11

>  <Name> (833)
Decamethonium bromide.cdx

$$$$
Estradiol cypionate.cdx
csChFnd80/08041714322D

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 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (834)
834

>  <Formula> (834)
C26H36O3

>  <MolWeight> (834)
396.56224

>  <Item Name> (834)
Estradiol Cypionate

>  <Catalog Number> (834)
S4046

>  <Synonyms> (834)
N/A

>  <Target> (834)
Estrogen/progestogen Receptor

>  <Form> (834)
Free Base

>  <URL> (834)
http://www.selleckchem.com/products/estradiol-cypionate.html

>  <CAS Number> (834)
313-06-4

>  <ALogP> (834)
6.589

>  <HBA_Count> (834)
2

>  <HBD_Count> (834)
1

>  <Num_RotatableBonds> (834)
5

>  <Name> (834)
Estradiol cypionate.cdx

$$$$
Griseofulvin.cdx
csChFnd80/08041714322D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  1  0  0  0
  8  7  1  6  0  0  0
M  END
>  <Mol_ID> (835)
835

>  <Formula> (835)
C17H17ClO6

>  <MolWeight> (835)
352.76628

>  <Item Name> (835)
Griseofulvin

>  <Catalog Number> (835)
S4071

>  <Synonyms> (835)
N/A

>  <Target> (835)
Microtubule Associated

>  <Form> (835)
Free Base

>  <URL> (835)
http://www.selleckchem.com/products/griseofulvin.html

>  <CAS Number> (835)
126-07-8

>  <ALogP> (835)
2.495

>  <HBA_Count> (835)
6

>  <HBD_Count> (835)
0

>  <Num_RotatableBonds> (835)
3

>  <Name> (835)
Griseofulvin.cdx

$$$$
Guanidine HCl.cdx
csChFnd80/08041714322D

  5  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
>  <Mol_ID> (836)
836

>  <Formula> (836)
CH6ClN3

>  <MolWeight> (836)
95.53144

>  <Item Name> (836)
Guanidine (Aminoformamidine) HCl

>  <Catalog Number> (836)
S4070

>  <Synonyms> (836)
N/A

>  <Target> (836)
Others

>  <Form> (836)
Hydrochloride

>  <URL> (836)
http://www.selleckchem.com/products/guanidine-aminoformamidine-hcl.html

>  <CAS Number> (836)
50-01-1

>  <ALogP> (836)
-0.606

>  <HBA_Count> (836)
0

>  <HBD_Count> (836)
2

>  <Num_RotatableBonds> (836)
0

>  <Name> (836)
Guanidine HCl.cdx

$$$$
Mefenamic acid.cdx
csChFnd80/08041714322D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (837)
837

>  <Formula> (837)
C15H15NO2

>  <MolWeight> (837)
241.2851

>  <Item Name> (837)
Mefenamic Acid

>  <Catalog Number> (837)
S4078

>  <Synonyms> (837)
N/A

>  <Target> (837)
COX

>  <Form> (837)
Free Base

>  <URL> (837)
http://www.selleckchem.com/products/mefenamic-acid.html

>  <CAS Number> (837)
61-68-7

>  <ALogP> (837)
3.982

>  <HBA_Count> (837)
1

>  <HBD_Count> (837)
1

>  <Num_RotatableBonds> (837)
3

>  <Name> (837)
Mefenamic acid.cdx

$$$$
Mequinol.cdx
csChFnd80/08041714322D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (838)
838

>  <Formula> (838)
C7H8O2

>  <MolWeight> (838)
124.13722

>  <Item Name> (838)
Mequinol

>  <Catalog Number> (838)
S4077

>  <Synonyms> (838)
N/A

>  <Target> (838)
Others

>  <Form> (838)
Free Base

>  <URL> (838)
http://www.selleckchem.com/products/mequinol.html

>  <CAS Number> (838)
150-76-5

>  <ALogP> (838)
1.571

>  <HBA_Count> (838)
1

>  <HBD_Count> (838)
1

>  <Num_RotatableBonds> (838)
1

>  <Name> (838)
Mequinol.cdx

$$$$
Propranolol HCl.cdx
csChFnd80/08041714322D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075    1.7063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (839)
839

>  <Formula> (839)
C16H22ClNO2

>  <MolWeight> (839)
295.80438

>  <Item Name> (839)
Propranolol HCl

>  <Catalog Number> (839)
S4076

>  <Synonyms> (839)
N/A

>  <Target> (839)
Adrenergic Receptor

>  <Form> (839)
Hydrochloride

>  <URL> (839)
http://www.selleckchem.com/products/propranolol-hcl.html

>  <CAS Number> (839)
318-98-9

>  <ALogP> (839)
2.922

>  <HBA_Count> (839)
1

>  <HBD_Count> (839)
2

>  <Num_RotatableBonds> (839)
6

>  <Name> (839)
Propranolol HCl.cdx

$$$$
Sodium nitrite.cdx
csChFnd80/08041714322D

  4  2  0  0  0  0  0  0  0  0999 V2000
    2.2103    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5979    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
>  <Mol_ID> (840)
840

>  <Formula> (840)
NNaO2

>  <MolWeight> (840)
68.99527

>  <Item Name> (840)
Sodium Nitrite

>  <Catalog Number> (840)
S4074

>  <Synonyms> (840)
N/A

>  <Target> (840)
Others

>  <Form> (840)
Sodium Salt

>  <URL> (840)
http://www.selleckchem.com/products/sodium-nitrite.html

>  <CAS Number> (840)
7632-00-0

>  <ALogP> (840)
2.104

>  <HBA_Count> (840)
1

>  <HBD_Count> (840)
0

>  <Num_RotatableBonds> (840)
0

>  <Name> (840)
Sodium nitrite.cdx

$$$$
valganciclovir hydrochloride.cdx
csChFnd80/08041714322D

 26 26  0  0  0  0  0  0  0  0999 V2000
   11.7965    0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7965    2.3905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5841    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    3.0905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    2.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    4.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    4.4905    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3717    5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    6.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468    5.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7344    4.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    5.1905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    6.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.8739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.6615    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2430    4.6211    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9368    5.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    4.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    2.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    3.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    1.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (841)
841

>  <Formula> (841)
C14H25ClN6O5

>  <MolWeight> (841)
392.8385

>  <Item Name> (841)
Valganciclovir Hydrochloride

>  <Catalog Number> (841)
S4050

>  <Synonyms> (841)
N/A

>  <Target> (841)
Antifection

>  <Form> (841)
Hydrochloride

>  <URL> (841)
http://www.selleckchem.com/products/valganciclovir-hcl.html

>  <CAS Number> (841)
175865-59-5

>  <ALogP> (841)
-1.444

>  <HBA_Count> (841)
6

>  <HBD_Count> (841)
4

>  <Num_RotatableBonds> (841)
9

>  <Name> (841)
valganciclovir hydrochloride.cdx

$$$$
Escitalopram oxalate.cdx
csChFnd80/08041714322D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.9597    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597    4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7597    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597    6.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    6.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    7.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    7.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    5.8026    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4445    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8026    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5560    1.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1548    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5500    5.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144   11.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   11.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   13.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350   11.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350    9.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432   11.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  3  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (842)
842

>  <Formula> (842)
C22H23FN2O5

>  <MolWeight> (842)
414.4268232

>  <Item Name> (842)
Escitalopram Oxalate

>  <Catalog Number> (842)
S4064

>  <Synonyms> (842)
S-(+)-Citalopram Oxalate

>  <Target> (842)
5-HT Receptor

>  <Form> (842)
Oxalate

>  <URL> (842)
http://www.selleckchem.com/products/escitalopram-oxalate.html

>  <CAS Number> (842)
219861-08-2

>  <ALogP> (842)
0.257

>  <HBA_Count> (842)
3

>  <HBD_Count> (842)
0

>  <Num_RotatableBonds> (842)
6

>  <Name> (842)
Escitalopram oxalate.cdx

$$$$
Guanabenz acetate.cdx
csChFnd80/08041714322D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    6.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.7805    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (843)
843

>  <Formula> (843)
C10H12Cl2N4O2

>  <MolWeight> (843)
291.13388

>  <Item Name> (843)
Guanabenz (WY-8678) Acetate

>  <Catalog Number> (843)
S4065

>  <Synonyms> (843)
N/A

>  <Target> (843)
Adrenergic Receptor

>  <Form> (843)
Acetate

>  <URL> (843)
http://www.selleckchem.com/products/guanabenz-wy-8678-acetate.html

>  <CAS Number> (843)
23256-50-0

>  <ALogP> (843)
1.987

>  <HBA_Count> (843)
2

>  <HBD_Count> (843)
2

>  <Num_RotatableBonds> (843)
3

>  <Name> (843)
Guanabenz acetate.cdx

$$$$
tinidazole.cdx
csChFnd80/08041714322D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    2.4680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7687    4.9361    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1381    5.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    5.9260    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7687    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    3.6805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    5.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8743    5.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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  4  5  1  0  0  0  0
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  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (844)
844

>  <Formula> (844)
C8H13N3O4S

>  <MolWeight> (844)
247.27152

>  <Item Name> (844)
Tinidazole

>  <Catalog Number> (844)
S4068

>  <Synonyms> (844)
N/A

>  <Target> (844)
Antifection

>  <Form> (844)
Free Base

>  <URL> (844)
http://www.selleckchem.com/products/tinidazole.html

>  <CAS Number> (844)
19387-91-8

>  <ALogP> (844)
0.149

>  <HBA_Count> (844)
3

>  <HBD_Count> (844)
0

>  <Num_RotatableBonds> (844)
5

>  <Name> (844)
tinidazole.cdx

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/08041714322D

 15 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (845)
845

>  <Formula> (845)
C8H9N2NaO3S

>  <MolWeight> (845)
236.22343

>  <Item Name> (845)
Sulfacetamide Sodium

>  <Catalog Number> (845)
S4081

>  <Synonyms> (845)
N/A

>  <Target> (845)
Autophagy

>  <Form> (845)
Sodium Salt

>  <URL> (845)
http://www.selleckchem.com/products/sulfacetamide-sodium.html

>  <CAS Number> (845)
127-56-0

>  <ALogP> (845)
-0.118

>  <HBA_Count> (845)
3

>  <HBD_Count> (845)
1

>  <Num_RotatableBonds> (845)
2

>  <Name> (845)
OCUSULF-10 (sulfacetamide sodium).cdx

$$$$
Ticagrelor.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (846)
846

>  <Formula> (846)
C23H28F2N6O4S

>  <MolWeight> (846)
522.5680264

>  <Item Name> (846)
Ticagrelor

>  <Catalog Number> (846)
S4079

>  <Synonyms> (846)
AZD6140

>  <Target> (846)
P2 Receptor

>  <Form> (846)
Free Base

>  <URL> (846)
http://www.selleckchem.com/products/ticagrelor.html

>  <CAS Number> (846)
274693-27-5

>  <ALogP> (846)
2.843

>  <HBA_Count> (846)
5

>  <HBD_Count> (846)
4

>  <Num_RotatableBonds> (846)
10

>  <Name> (846)
Ticagrelor.cdx

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/08041714322D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (847)
847

>  <Formula> (847)
C12H11N7

>  <MolWeight> (847)
253.26264

>  <Item Name> (847)
Triamterene

>  <Catalog Number> (847)
S4080

>  <Synonyms> (847)
N/A

>  <Target> (847)
Sodium Channel

>  <Form> (847)
Free Base

>  <URL> (847)
http://www.selleckchem.com/products/triamterene.html

>  <CAS Number> (847)
396-01-0

>  <ALogP> (847)
1.017

>  <HBA_Count> (847)
4

>  <HBD_Count> (847)
3

>  <Num_RotatableBonds> (847)
1

>  <Name> (847)
DYRENIUM (triamterene).cdx

$$$$
Ethambutol Hydrochloride.cdx
csChFnd80/08041714322D

 16 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (848)
848

>  <Formula> (848)
C10H26Cl2N2O2

>  <MolWeight> (848)
277.23164

>  <Item Name> (848)
Ethambutol 2HCl

>  <Catalog Number> (848)
S4004

>  <Synonyms> (848)
N/A

>  <Target> (848)
Antifection

>  <Form> (848)
Dihydrochloride

>  <URL> (848)
http://www.selleckchem.com/products/ethambutol-hcl.html

>  <CAS Number> (848)
1070-11-7

>  <ALogP> (848)
0.874

>  <HBA_Count> (848)
0

>  <HBD_Count> (848)
4

>  <Num_RotatableBonds> (848)
9

>  <Name> (848)
Ethambutol Hydrochloride.cdx

$$$$
EQUIPIN (homatropine methylbromide).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (849)
849

>  <Formula> (849)
C17H24BrNO3

>  <MolWeight> (849)
370.28136

>  <Item Name> (849)
Homatropine Methylbromide

>  <Catalog Number> (849)
S4024

>  <Synonyms> (849)
N/A

>  <Target> (849)
AChR

>  <Form> (849)
quaternary-N bromide salt

>  <URL> (849)
http://www.selleckchem.com/products/homatropine-methylbromide.html

>  <CAS Number> (849)
80-49-9

>  <ALogP> (849)
-2.076

>  <HBA_Count> (849)
2

>  <HBD_Count> (849)
1

>  <Num_RotatableBonds> (849)
4

>  <Name> (849)
EQUIPIN (homatropine methylbromide).cdx

$$$$
Homatropine bromide.cdx
csChFnd80/08041714322D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.7119    3.0029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2961    3.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1326    3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941    6.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    4.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    2.3004    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1326    4.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    7.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    0.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7692    2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5607    4.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9868    2.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7770    5.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9927    4.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    5.6545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    2.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  6  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (850)
850

>  <Formula> (850)
C16H22BrNO3

>  <MolWeight> (850)
356.25478

>  <Item Name> (850)
Homatropine Bromide

>  <Catalog Number> (850)
S4025

>  <Synonyms> (850)
N/A

>  <Target> (850)
AChR

>  <Form> (850)
quaternary-N bromide salt

>  <URL> (850)
http://www.selleckchem.com/products/homatropine-bromide.html

>  <CAS Number> (850)
51-56-9

>  <ALogP> (850)
2.188

>  <HBA_Count> (850)
2

>  <HBD_Count> (850)
1

>  <Num_RotatableBonds> (850)
4

>  <Name> (850)
Homatropine bromide.cdx

$$$$
Hydroxyzine dihydrochloride.cdx
csChFnd80/08041714322D

 28 28  0  0  0  0  0  0  0  0999 V2000
    8.9060    4.2083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1182    4.9082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3211    4.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1114    6.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6940    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5217    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349    7.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    4.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1123    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6792    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5412    6.3023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    6.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9044    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7534    7.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    7.0015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9688    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1795    6.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3925    6.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6044    6.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8168    6.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7545   21.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   21.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (851)
851

>  <Formula> (851)
C21H29Cl3N2O2

>  <MolWeight> (851)
447.82616

>  <Item Name> (851)
Hydroxyzine 2HCl

>  <Catalog Number> (851)
S4026

>  <Synonyms> (851)
N/A

>  <Target> (851)
Histamine Receptor

>  <Form> (851)
dihydrochloride

>  <URL> (851)
http://www.selleckchem.com/products/hydroxyzine-2hcl.html

>  <CAS Number> (851)
2192-20-3

>  <ALogP> (851)
4.231

>  <HBA_Count> (851)
1

>  <HBD_Count> (851)
1

>  <Num_RotatableBonds> (851)
8

>  <Name> (851)
Hydroxyzine dihydrochloride.cdx

$$$$
Flavoxate HCL.cdx
csChFnd80/08041714322D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.3783    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    4.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    6.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    7.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    9.6972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   10.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   10.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   11.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   11.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   12.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    9.7292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (852)
852

>  <Formula> (852)
C24H26ClNO4

>  <MolWeight> (852)
427.92054

>  <Item Name> (852)
Flavoxate HCl

>  <Catalog Number> (852)
S4027

>  <Synonyms> (852)
N/A

>  <Target> (852)
AChR

>  <Form> (852)
hydrochloride

>  <URL> (852)
http://www.selleckchem.com/products/flavoxate-hcl.html

>  <CAS Number> (852)
3717-88-2

>  <ALogP> (852)
4.876

>  <HBA_Count> (852)
4

>  <HBD_Count> (852)
0

>  <Num_RotatableBonds> (852)
6

>  <Name> (852)
Flavoxate HCL.cdx

$$$$
Aclidinium bromide.cdx
csChFnd80/08041714322D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.7630    6.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    5.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    5.3308    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.5288    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    6.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    5.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9553    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    3.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238    5.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4025    8.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907    8.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    6.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1087    7.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8416    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601    1.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8745    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6526    2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4272    0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0641    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844    7.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024    3.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 21  1  1  0  0  0  0
  6  2  1  0  0  0  0
 11  2  2  0  0  0  0
  3 10  1  0  0  0  0
 24  3  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  8  4  1  0  0  0  0
 13  4  2  0  0  0  0
  9  5  1  0  0  0  0
 14  5  2  0  0  0  0
  7  6  1  6  0  0  0
 10  7  1  0  0  0  0
 12  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 12  1  0  0  0  0
 12 34  1  6  0  0  0
 20 13  1  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
 19 16  2  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 25 24  1  0  0  0  0
 28 25  1  0  0  0  0
 26 27  1  0  0  0  0
 29 26  1  0  0  0  0
 30 26  2  0  0  0  0
 27 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  2  0  0  0  0
M  END
>  <Mol_ID> (853)
853

>  <Formula> (853)
C26H30BrNO4S2

>  <MolWeight> (853)
564.5547

>  <Item Name> (853)
Aclidinium Bromide

>  <Catalog Number> (853)
S4031

>  <Synonyms> (853)
N/A

>  <Target> (853)
AChR

>  <Form> (853)
quaternary-N bromide salt

>  <URL> (853)
http://www.selleckchem.com/products/aclidinium-bromide.html

>  <CAS Number> (853)
320345-99-1

>  <ALogP> (853)
0.979

>  <HBA_Count> (853)
3

>  <HBD_Count> (853)
0

>  <Num_RotatableBonds> (853)
10

>  <Name> (853)
Aclidinium bromide.cdx

$$$$
Histamine dihydrochloride.cdx
csChFnd80/08041714322D

 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
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (854)
854

>  <Formula> (854)
C5H11Cl2N3

>  <MolWeight> (854)
184.06694

>  <Item Name> (854)
Histamine 2HCl

>  <Catalog Number> (854)
S4118

>  <Synonyms> (854)
N/A

>  <Target> (854)
Histamine Receptor

>  <Form> (854)
Dihydrochloride

>  <URL> (854)
https://www.selleckchem.com/products/histamine-2hcl.html

>  <CAS Number> (854)
56-92-8

>  <ALogP> (854)
0.05

>  <HBA_Count> (854)
1

>  <HBD_Count> (854)
2

>  <Num_RotatableBonds> (854)
2

>  <Name> (854)
Histamine dihydrochloride.cdx

$$$$
sodium phenylbutyrate.cdx
csChFnd80/08041714322D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (855)
855

>  <Formula> (855)
C10H11NaO2

>  <MolWeight> (855)
186.18291

>  <Item Name> (855)
Sodium Phenylbutyrate

>  <Catalog Number> (855)
S4125

>  <Synonyms> (855)
N/A

>  <Target> (855)
HDAC

>  <Form> (855)
Sodium Salt

>  <URL> (855)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

>  <CAS Number> (855)
1716-12-7

>  <ALogP> (855)
2.497

>  <HBA_Count> (855)
2

>  <HBD_Count> (855)
0

>  <Num_RotatableBonds> (855)
5

>  <Name> (855)
sodium phenylbutyrate.cdx

$$$$
Sulconazle Nitrate.cdx
csChFnd80/08041714322D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.2085    9.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    9.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    8.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    7.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5297    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6992    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 16 17  1  0  0  0  0
 21 24  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (856)
856

>  <Formula> (856)
C18H16Cl3N3O3S

>  <MolWeight> (856)
460.76194

>  <Item Name> (856)
Sulconazole Nitrate

>  <Catalog Number> (856)
S4120

>  <Synonyms> (856)
N/A

>  <Target> (856)
Antifection

>  <Form> (856)
Nitrate

>  <URL> (856)
https://www.selleckchem.com/products/sulconazole-nitrate.html

>  <CAS Number> (856)
82382-23-8

>  <ALogP> (856)
4.467

>  <HBA_Count> (856)
1

>  <HBD_Count> (856)
0

>  <Num_RotatableBonds> (856)
6

>  <Name> (856)
Sulconazle Nitrate.cdx

$$$$
Tilmicosin.cdx
csChFnd80/08041714322D

 61 64  0  0  0  0  0  0  0  0999 V2000
    7.6764    4.9545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1398    6.3078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7743    3.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1154    5.1566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5375    6.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0341    7.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189    3.8577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4577    3.7177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5120    6.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    7.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    8.5476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2189    2.5432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1377    4.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8888    4.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8745    2.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    7.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4254    5.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210    8.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2042    8.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4242    5.9655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.1598    7.2878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4198    4.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8610    7.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6031    8.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3998    8.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8431    7.3655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1808    7.3655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2598    6.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7564    6.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0362    8.4623    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
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
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  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
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  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
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 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
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 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
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 21 27  1  0  0  0  0
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 22 31  2  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 25 34  2  0  0  0  0
 27 35  1  6  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 30 38  1  0  0  0  0
 32 39  1  0  0  0  0
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 33 41  1  1  0  0  0
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 42 45  2  0  0  0  0
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 43 47  1  6  0  0  0
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 44 48  1  0  0  0  0
 47 49  1  0  0  0  0
 50 49  1  1  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  6  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 53 57  1  6  0  0  0
 54 58  1  0  0  0  0
 55 59  1  1  0  0  0
 55 56  1  0  0  0  0
 56 60  1  6  0  0  0
 57 61  1  0  0  0  0
M  END
>  <Mol_ID> (857)
857

>  <Formula> (857)
C46H80N2O13

>  <MolWeight> (857)
869.133

>  <Item Name> (857)
Tilmicosin

>  <Catalog Number> (857)
S4122

>  <Synonyms> (857)
N/A

>  <Target> (857)
Antifection

>  <Form> (857)
Free Base

>  <URL> (857)
https://www.selleckchem.com/products/tilmicosin.html

>  <CAS Number> (857)
108050-54-0

>  <ALogP> (857)
3.86

>  <HBA_Count> (857)
9

>  <HBD_Count> (857)
4

>  <Num_RotatableBonds> (857)
12

>  <Name> (857)
Tilmicosin.cdx

$$$$
Timolol Maleate.cdx
csChFnd80/08041714322D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.7927    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (858)
858

>  <Formula> (858)
C17H28N4O7S

>  <MolWeight> (858)
432.49182

>  <Item Name> (858)
Timolol Maleate

>  <Catalog Number> (858)
S4123

>  <Synonyms> (858)
N/A

>  <Target> (858)
Adrenergic Receptor

>  <Form> (858)
Maleate

>  <URL> (858)
https://www.selleckchem.com/products/timolol-maleate.html

>  <CAS Number> (858)
26921-17-5

>  <ALogP> (858)
-1.539

>  <HBA_Count> (858)
6

>  <HBD_Count> (858)
2

>  <Num_RotatableBonds> (858)
9

>  <Name> (858)
Timolol Maleate.cdx

$$$$
Tolazoline HCl.cdx
csChFnd80/08041714322D

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    2.4321    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1293    2.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (859)
859

>  <Formula> (859)
C10H13ClN2

>  <MolWeight> (859)
196.67662

>  <Item Name> (859)
Tolazoline HCl

>  <Catalog Number> (859)
S4124

>  <Synonyms> (859)
N/A

>  <Target> (859)
Adrenergic Receptor

>  <Form> (859)
Hydrochloride

>  <URL> (859)
https://www.selleckchem.com/products/tolazoline-hcl.html

>  <CAS Number> (859)
59-97-2

>  <ALogP> (859)
1.533

>  <HBA_Count> (859)
1

>  <HBD_Count> (859)
1

>  <Num_RotatableBonds> (859)
2

>  <Name> (859)
Tolazoline HCl.cdx

$$$$
Troxipide.cdx
csChFnd80/08041714322D

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    4.8268    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (860)
860

>  <Formula> (860)
C15H22N2O4

>  <MolWeight> (860)
294.34618

>  <Item Name> (860)
Troxipide

>  <Catalog Number> (860)
S4128

>  <Synonyms> (860)
N/A

>  <Target> (860)
Others

>  <Form> (860)
Free Base

>  <URL> (860)
https://www.selleckchem.com/products/troxipide.html

>  <CAS Number> (860)
30751-05-4

>  <ALogP> (860)
1.081

>  <HBA_Count> (860)
4

>  <HBD_Count> (860)
2

>  <Num_RotatableBonds> (860)
5

>  <Name> (860)
Troxipide.cdx

$$$$
Macitentan(ACT-064992).cdx
csChFnd80/08041714322D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (861)
861

>  <Formula> (861)
C19H20Br2N6O4S

>  <MolWeight> (861)
588.2729

>  <Item Name> (861)
Macitentan

>  <Catalog Number> (861)
S8051

>  <Synonyms> (861)
ACT-064992

>  <Target> (861)
Endothelin Receptor

>  <Form> (861)
Free Base

>  <URL> (861)
https://www.selleckchem.com/products/macitentan.html

>  <CAS Number> (861)
441798-33-0

>  <ALogP> (861)
3.671

>  <HBA_Count> (861)
8

>  <HBD_Count> (861)
2

>  <Num_RotatableBonds> (861)
11

>  <Name> (861)
Macitentan(ACT-064992).cdx

$$$$
Embelin.cdx
csChFnd80/08041714322D

 21 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (862)
862

>  <Formula> (862)
C17H26O4

>  <MolWeight> (862)
294.38594

>  <Item Name> (862)
Embelin

>  <Catalog Number> (862)
S7025

>  <Synonyms> (862)
Embelic Acid

>  <Target> (862)
IAP

>  <Form> (862)
Free Base

>  <URL> (862)
https://www.selleckchem.com/products/embelin.html

>  <CAS Number> (862)
550-24-3

>  <ALogP> (862)
4.62

>  <HBA_Count> (862)
2

>  <HBD_Count> (862)
2

>  <Num_RotatableBonds> (862)
10

>  <Name> (862)
Embelin.cdx

$$$$
Batimastat (BB-94).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (863)
863

>  <Formula> (863)
C23H31N3O4S2

>  <MolWeight> (863)
477.63994

>  <Item Name> (863)
Batimastat (BB-94)

>  <Catalog Number> (863)
S7155

>  <Synonyms> (863)
Batimastat

>  <Target> (863)
MMP

>  <Form> (863)
Free Base

>  <URL> (863)
https://www.selleckchem.com/products/bb-94.html

>  <CAS Number> (863)
130370-60-4

>  <ALogP> (863)
3.218

>  <HBA_Count> (863)
3

>  <HBD_Count> (863)
3

>  <Num_RotatableBonds> (863)
12

>  <Name> (863)
Batimastat (BB-94).cdx

$$$$
Ampicillin trihydrate.cdx
csChFnd80/08041714322D

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 11  9  1  1  0  0  0
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M  END
>  <Mol_ID> (864)
864

>  <Formula> (864)
C16H25N3O7S

>  <MolWeight> (864)
403.4506

>  <Item Name> (864)
Ampicillin Trihydrate

>  <Catalog Number> (864)
S4148

>  <Synonyms> (864)
N/A

>  <Target> (864)
Antifection

>  <Form> (864)
Free Base

>  <URL> (864)
http://www.selleckchem.com/products/ampicillin-trihydrate.html

>  <CAS Number> (864)
7177-48-2

>  <ALogP> (864)
-2.919

>  <HBA_Count> (864)
3

>  <HBD_Count> (864)
2

>  <Num_RotatableBonds> (864)
4

>  <Name> (864)
Ampicillin trihydrate.cdx

$$$$
Amprolium HCl.cdx
csChFnd80/08041714322D

 20 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (865)
865

>  <Formula> (865)
C14H20Cl2N4

>  <MolWeight> (865)
315.2414

>  <Item Name> (865)
Amprolium HCl

>  <Catalog Number> (865)
S4144

>  <Synonyms> (865)
N/A

>  <Target> (865)
Vitamin

>  <Form> (865)
Hydrochloride

>  <URL> (865)
http://www.selleckchem.com/products/amprolium-hcl.html

>  <CAS Number> (865)
137-88-2

>  <ALogP> (865)
-0.036

>  <HBA_Count> (865)
2

>  <HBD_Count> (865)
1

>  <Num_RotatableBonds> (865)
4

>  <Name> (865)
Amprolium HCl.cdx

$$$$
Azithromycin dihydrate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (866)
866

>  <Formula> (866)
C38H76N2O14

>  <MolWeight> (866)
785.01504

>  <Item Name> (866)
Azithromycin Dihydrate

>  <Catalog Number> (866)
S4147

>  <Synonyms> (866)
N/A

>  <Target> (866)
Antifection

>  <Form> (866)
Free Base

>  <URL> (866)
http://www.selleckchem.com/products/azithromycin-dihydrate.html

>  <CAS Number> (866)
117772-70-0

>  <ALogP> (866)
1.663

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7

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7

>  <Name> (866)
Azithromycin dihydrate.cdx

$$$$
Bacitracin.cdx
csChFnd80/08041714322D

 99102  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (867)
867

>  <Formula> (867)
C65H101N17O16S

>  <MolWeight> (867)
1408.66674

>  <Item Name> (867)
Bacitracin

>  <Catalog Number> (867)
S4146

>  <Synonyms> (867)
N/A

>  <Target> (867)
Antifection

>  <Form> (867)
Free Base

>  <URL> (867)
http://www.selleckchem.com/products/bacitracin.html

>  <CAS Number> (867)
1405-87-4

>  <ALogP> (867)
-6.458

>  <HBA_Count> (867)
16

>  <HBD_Count> (867)
15

>  <Num_RotatableBonds> (867)
30

>  <Name> (867)
Bacitracin.cdx

$$$$
Cyclizine 2HCl.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (868)
868

>  <Formula> (868)
C18H24Cl2N2

>  <MolWeight> (868)
339.30256

>  <Item Name> (868)
Cyclizine 2HCl

>  <Catalog Number> (868)
S4139

>  <Synonyms> (868)
N/A

>  <Target> (868)
Histamine Receptor

>  <Form> (868)
Hydrochloride

>  <URL> (868)
http://www.selleckchem.com/products/cyclizine-2hcl.html

>  <CAS Number> (868)
5897-18-7

>  <ALogP> (868)
4.237

>  <HBA_Count> (868)
0

>  <HBD_Count> (868)
0

>  <Num_RotatableBonds> (868)
3

>  <Name> (868)
Cyclizine 2HCl.cdx

$$$$
Dinitolmide.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (869)
869

>  <Formula> (869)
C8H7N3O5

>  <MolWeight> (869)
225.15828

>  <Item Name> (869)
Dinitolmide (Zoalene)

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S4141

>  <Synonyms> (869)
N/A

>  <Target> (869)
Antifection

>  <Form> (869)
Free Base

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

>  <CAS Number> (869)
148-01-6

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Dinitolmide.cdx

$$$$
LDK378.cdx
csChFnd80/08041714322D

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870

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Ceritinib (LDK378)

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>  <Target> (870)
ALK

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Free Base

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1032900-25-6

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LDK378.cdx

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csChFnd80/08041714322D

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N/A

>  <Target> (871)
CDK

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Mesylate

>  <URL> (871)
http://www.selleckchem.com/products/ly2835219.html

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1231930-82-7

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LY2835219.cdx

$$$$
Amfenac Sodium£¨monohydrate£©.cdx
csChFnd80/08041714322D

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>  <Item Name> (872)
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N/A

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COX

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http://www.selleckchem.com/products/amfenac-sodium-monohydrate.html

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61618-27-7

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Amfenac Sodium£¨monohydrate£©.cdx

$$$$
Benzydamine hydrochloride.cdx
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (873)
873

>  <Formula> (873)
C19H24ClN3O

>  <MolWeight> (873)
345.86636

>  <Item Name> (873)
Benzydamine Hydrochloride

>  <Catalog Number> (873)
S4165

>  <Synonyms> (873)
N/A

>  <Target> (873)
Immunology & Inflammation related

>  <Form> (873)
Hydrochloride

>  <URL> (873)
http://www.selleckchem.com/products/benzydamine-hcl.html

>  <CAS Number> (873)
132-69-4

>  <ALogP> (873)
4.368

>  <HBA_Count> (873)
2

>  <HBD_Count> (873)
0

>  <Num_RotatableBonds> (873)
7

>  <Name> (873)
Benzydamine hydrochloride.cdx

$$$$
Betamipron.cdx
csChFnd80/08041714322D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4333    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.0902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    4.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0804    2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2896    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5053    2.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (874)
874

>  <Formula> (874)
C10H11NO3

>  <MolWeight> (874)
193.19924

>  <Item Name> (874)
Betamipron

>  <Catalog Number> (874)
S4191

>  <Synonyms> (874)
N/A

>  <Target> (874)
Antifection

>  <Form> (874)
Free Base

>  <URL> (874)
http://www.selleckchem.com/products/betamipron.html

>  <CAS Number> (874)
3440-28-6

>  <ALogP> (874)
0.767

>  <HBA_Count> (874)
2

>  <HBD_Count> (874)
1

>  <Num_RotatableBonds> (874)
4

>  <Name> (874)
Betamipron.cdx

$$$$
RIMADYL (carprofen).cdx
csChFnd80/08041714322D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3476    6.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6969    5.2699    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (875)
875

>  <Formula> (875)
C15H12ClNO2

>  <MolWeight> (875)
273.71428

>  <Item Name> (875)
Carprofen

>  <Catalog Number> (875)
S4136

>  <Synonyms> (875)
N/A

>  <Target> (875)
COX

>  <Form> (875)
Free Base

>  <URL> (875)
http://www.selleckchem.com/products/carprofen.html

>  <CAS Number> (875)
53716-49-7

>  <ALogP> (875)
4.114

>  <HBA_Count> (875)
1

>  <HBD_Count> (875)
1

>  <Num_RotatableBonds> (875)
2

>  <Name> (875)
RIMADYL (carprofen).cdx

$$$$
Cetylpyridinium chloride.cdx
csChFnd80/08041714322D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.4179    2.1744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2349    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    2.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1096    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (876)
876

>  <Formula> (876)
C21H38ClN

>  <MolWeight> (876)
339.98612

>  <Item Name> (876)
Cetylpyridinium Chloride

>  <Catalog Number> (876)
S4172

>  <Synonyms> (876)
N/A

>  <Target> (876)
Antifection

>  <Form> (876)
Chloride

>  <URL> (876)
http://www.selleckchem.com/products/cetylpyridinium-chloride.html

>  <CAS Number> (876)
123-03-5

>  <ALogP> (876)
5.563

>  <HBA_Count> (876)
0

>  <HBD_Count> (876)
0

>  <Num_RotatableBonds> (876)
15

>  <Name> (876)
Cetylpyridinium chloride.cdx

$$$$
Chlorpropamide.cdx
csChFnd80/08041714322D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582    1.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (877)
877

>  <Formula> (877)
C10H13ClN2O3S

>  <MolWeight> (877)
276.73982

>  <Item Name> (877)
Chlorpropamide

>  <Catalog Number> (877)
S4166

>  <Synonyms> (877)
N/A

>  <Target> (877)
Others

>  <Form> (877)
Free Base

>  <URL> (877)
http://www.selleckchem.com/products/chlorpropamide.html

>  <CAS Number> (877)
94-20-2

>  <ALogP> (877)
2.058

>  <HBA_Count> (877)
3

>  <HBD_Count> (877)
2

>  <Num_RotatableBonds> (877)
4

>  <Name> (877)
Chlorpropamide.cdx

$$$$
Chlorquinaldol.cdx
csChFnd80/08041714322D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (878)
878

>  <Formula> (878)
C10H7Cl2NO

>  <MolWeight> (878)
228.07468

>  <Item Name> (878)
Chlorquinaldol

>  <Catalog Number> (878)
S4192

>  <Synonyms> (878)
N/A

>  <Target> (878)
Antifection

>  <Form> (878)
Free Base

>  <URL> (878)
http://www.selleckchem.com/products/chlorquinaldol.html

>  <CAS Number> (878)
72-80-0

>  <ALogP> (878)
3.385

>  <HBA_Count> (878)
1

>  <HBD_Count> (878)
1

>  <Num_RotatableBonds> (878)
0

>  <Name> (878)
Chlorquinaldol.cdx

$$$$
Chlorzoxazone.cdx
csChFnd80/08041714322D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6210    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4284    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (879)
879

>  <Formula> (879)
C7H4ClNO2

>  <MolWeight> (879)
169.56516

>  <Item Name> (879)
Chlorzoxazone

>  <Catalog Number> (879)
S4155

>  <Synonyms> (879)
N/A

>  <Target> (879)
P450 (e.g. CYP17)

>  <Form> (879)
Free Base

>  <URL> (879)
http://www.selleckchem.com/products/chlorzoxazone.html

>  <CAS Number> (879)
95-25-0

>  <ALogP> (879)
2.004

>  <HBA_Count> (879)
2

>  <HBD_Count> (879)
1

>  <Num_RotatableBonds> (879)
0

>  <Name> (879)
Chlorzoxazone.cdx

$$$$
Choline Chloride.cdx
csChFnd80/08041714322D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    3.7853    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  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
M  END
>  <Mol_ID> (880)
880

>  <Formula> (880)
C5H14ClNO

>  <MolWeight> (880)
139.62376

>  <Item Name> (880)
Choline Chloride

>  <Catalog Number> (880)
S4171

>  <Synonyms> (880)
N/A

>  <Target> (880)
AChR

>  <Form> (880)
Chloride

>  <URL> (880)
http://www.selleckchem.com/products/choline-chloride.html

>  <CAS Number> (880)
67-48-1

>  <ALogP> (880)
-4.248

>  <HBA_Count> (880)
0

>  <HBD_Count> (880)
1

>  <Num_RotatableBonds> (880)
2

>  <Name> (880)
Choline Chloride.cdx

$$$$
Cinchophen.cdx
csChFnd80/08041714322D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.9000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (881)
881

>  <Formula> (881)
C16H11NO2

>  <MolWeight> (881)
249.26404

>  <Item Name> (881)
Cinchophen

>  <Catalog Number> (881)
S4190

>  <Synonyms> (881)
N/A

>  <Target> (881)
Others

>  <Form> (881)
Free Base

>  <URL> (881)
http://www.selleckchem.com/products/cinchophen.html

>  <CAS Number> (881)
132-60-5

>  <ALogP> (881)
3.593

>  <HBA_Count> (881)
2

>  <HBD_Count> (881)
0

>  <Num_RotatableBonds> (881)
2

>  <Name> (881)
Cinchophen.cdx

$$$$
Climbazole.cdx
csChFnd80/08041714322D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.3106    3.6339    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7099    3.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    4.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5355    2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5240    4.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    4.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    4.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    6.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (882)
882

>  <Formula> (882)
C15H17ClN2O2

>  <MolWeight> (882)
292.76068

>  <Item Name> (882)
Climbazole

>  <Catalog Number> (882)
S4178

>  <Synonyms> (882)
N/A

>  <Target> (882)
Antifection

>  <Form> (882)
Free Base

>  <URL> (882)
http://www.selleckchem.com/products/climbazole.html

>  <CAS Number> (882)
38083-17-9

>  <ALogP> (882)
3.766

>  <HBA_Count> (882)
3

>  <HBD_Count> (882)
0

>  <Num_RotatableBonds> (882)
5

>  <Name> (882)
Climbazole.cdx

$$$$
Clofazimine.cdx
csChFnd80/08041714322D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6445    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   12.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.0181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (883)
883

>  <Formula> (883)
C27H22Cl2N4

>  <MolWeight> (883)
473.39638

>  <Item Name> (883)
Clofazimine

>  <Catalog Number> (883)
S4107

>  <Synonyms> (883)
N/A

>  <Target> (883)
Phospholipase (e.g. PLA)

>  <Form> (883)
Free Base

>  <URL> (883)
http://www.selleckchem.com/products/clofazimine.html

>  <CAS Number> (883)
2030-63-9

>  <ALogP> (883)
7.137

>  <HBA_Count> (883)
2

>  <HBD_Count> (883)
1

>  <Num_RotatableBonds> (883)
4

>  <Name> (883)
Clofazimine.cdx

$$$$
Clorprenaline HCl.cdx
csChFnd80/08041714322D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898    5.6024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (884)
884

>  <Formula> (884)
C11H17Cl2NO

>  <MolWeight> (884)
250.16478

>  <Item Name> (884)
Clorprenaline HCL

>  <Catalog Number> (884)
S4135

>  <Synonyms> (884)
N/A

>  <Target> (884)
Adrenergic Receptor

>  <Form> (884)
Hydrochloride

>  <URL> (884)
http://www.selleckchem.com/products/clorprenaline-hcl.html

>  <CAS Number> (884)
6933-90-0

>  <ALogP> (884)
2.629

>  <HBA_Count> (884)
0

>  <HBD_Count> (884)
2

>  <Num_RotatableBonds> (884)
4

>  <Name> (884)
Clorprenaline HCl.cdx

$$$$
Closantel.cdx
csChFnd80/08041714322D

 30 32  0  0  0  0  0  0  0  0999 V2000
    9.7040    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    6.3073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7040    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    7.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    3.5070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3470    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    9.1079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3470    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5593    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    3.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5593    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7716    3.5070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    5.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    1.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (885)
885

>  <Formula> (885)
C22H14Cl2I2N2O2

>  <MolWeight> (885)
663.0737

>  <Item Name> (885)
Closantel

>  <Catalog Number> (885)
S4106

>  <Synonyms> (885)
N/A

>  <Target> (885)
Antifection

>  <Form> (885)
Free Base

>  <URL> (885)
http://www.selleckchem.com/products/closantel.html

>  <CAS Number> (885)
57808-65-8

>  <ALogP> (885)
6.752

>  <HBA_Count> (885)
1

>  <HBD_Count> (885)
2

>  <Num_RotatableBonds> (885)
4

>  <Name> (885)
Closantel.cdx

$$$$
Closantel sodium.cdx
csChFnd80/08041714322D

 31 32  0  0  0  0  0  0  0  0999 V2000
    9.7040    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    6.3073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (886)
886

>  <Formula> (886)
C22H13Cl2I2N2NaO2

>  <MolWeight> (886)
685.05553

>  <Item Name> (886)
Closantel Sodium

>  <Catalog Number> (886)
S4105

>  <Synonyms> (886)
N/A

>  <Target> (886)
Antifection

>  <Form> (886)
Sodium Salt

>  <URL> (886)
http://www.selleckchem.com/products/closantel-sodium.html

>  <CAS Number> (886)
61438-64-0

>  <ALogP> (886)
6.049

>  <HBA_Count> (886)
1

>  <HBD_Count> (886)
1

>  <Num_RotatableBonds> (886)
4

>  <Name> (886)
Closantel sodium.cdx

$$$$
Coumarin.cdx
csChFnd80/08041714322D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (887)
887

>  <Formula> (887)
C9H6O2

>  <MolWeight> (887)
146.14274

>  <Item Name> (887)
Coumarin

>  <Catalog Number> (887)
S4170

>  <Synonyms> (887)
N/A

>  <Target> (887)
PARP

>  <Form> (887)
Free Base

>  <URL> (887)
http://www.selleckchem.com/products/coumarin.html

>  <CAS Number> (887)
91-64-5

>  <ALogP> (887)
1.899

>  <HBA_Count> (887)
2

>  <HBD_Count> (887)
0

>  <Num_RotatableBonds> (887)
0

>  <Name> (887)
Coumarin.cdx

$$$$
Cyclandelate.cdx
csChFnd80/08041714322D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (888)
888

>  <Formula> (888)
C17H24O3

>  <MolWeight> (888)
276.37066

>  <Item Name> (888)
Cyclandelate

>  <Catalog Number> (888)
S4189

>  <Target> (888)
Others

>  <Form> (888)
Free Base

>  <URL> (888)
http://www.selleckchem.com/products/cyclandelate.html

>  <CAS Number> (888)
456-59-7

>  <ALogP> (888)
3.636

>  <HBA_Count> (888)
2

>  <HBD_Count> (888)
1

>  <Num_RotatableBonds> (888)
4

>  <Name> (888)
Cyclandelate.cdx

$$$$
Cyromazine.cdx
csChFnd80/08041714322D

 12 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (889)
889

>  <Formula> (889)
C6H10N6

>  <MolWeight> (889)
166.1838

>  <Item Name> (889)
Cyromazine

>  <Catalog Number> (889)
S4167

>  <Synonyms> (889)
N/A

>  <Target> (889)
Antifection

>  <Form> (889)
Free base

>  <URL> (889)
http://www.selleckchem.com/products/cyromazine.html

>  <CAS Number> (889)
66215-27-8

>  <ALogP> (889)
0.313

>  <HBA_Count> (889)
3

>  <HBD_Count> (889)
3

>  <Num_RotatableBonds> (889)
2

>  <Name> (889)
Cyromazine.cdx

$$$$
Dexlansoprazole.cdx
csChFnd80/08041714322D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (890)
890

>  <Formula> (890)
C16H14F3N3O2S

>  <MolWeight> (890)
369.3614696

>  <Item Name> (890)
Dexlansoprazole

>  <Catalog Number> (890)
S4099

>  <Synonyms> (890)
N/A

>  <Target> (890)
Proton Pump

>  <Form> (890)
Free Base

>  <URL> (890)
http://www.selleckchem.com/products/dexlansoprazole.html

>  <CAS Number> (890)
138530-94-6

>  <ALogP> (890)
3.442

>  <HBA_Count> (890)
4

>  <HBD_Count> (890)
1

>  <Num_RotatableBonds> (890)
6

>  <Name> (890)
Dexlansoprazole.cdx

$$$$
Doxofylline.cdx
csChFnd80/08041714322D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    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
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    5.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    5.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008    4.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0132    5.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7221    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298    6.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  2  0  0  0  0
  2 13  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
>  <Mol_ID> (891)
891

>  <Formula> (891)
C11H14N4O4

>  <MolWeight> (891)
266.25326

>  <Item Name> (891)
Doxofylline

>  <Catalog Number> (891)
S4164

>  <Synonyms> (891)
N/A

>  <Target> (891)
PDE

>  <Form> (891)
Free Base

>  <URL> (891)
http://www.selleckchem.com/products/doxofylline.html

>  <CAS Number> (891)
69975-86-6

>  <ALogP> (891)
-0.344

>  <HBA_Count> (891)
5

>  <HBD_Count> (891)
0

>  <Num_RotatableBonds> (891)
2

>  <Name> (891)
Doxofylline.cdx

$$$$
Dropropizine.cdx
csChFnd80/08041714322D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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  8 11  1  0  0  0  0
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 11 13  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (892)
892

>  <Formula> (892)
C13H20N2O2

>  <MolWeight> (892)
236.3101

>  <Item Name> (892)
Dropropizine

>  <Catalog Number> (892)
S4138

>  <Synonyms> (892)
N/A

>  <Target> (892)
Others

>  <Form> (892)
Free Base

>  <URL> (892)
http://www.selleckchem.com/products/dropropizine.html

>  <CAS Number> (892)
17692-31-8

>  <ALogP> (892)
0.899

>  <HBA_Count> (892)
0

>  <HBD_Count> (892)
2

>  <Num_RotatableBonds> (892)
4

>  <Name> (892)
Dropropizine.cdx

$$$$
Ethamsylate.cdx
csChFnd80/08041714322D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    3.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    3.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    4.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9093    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683    3.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4840    6.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088    6.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213    5.8225    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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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (893)
893

>  <Formula> (893)
C10H17NO5S

>  <MolWeight> (893)
263.31068

>  <Item Name> (893)
Ethamsylate

>  <Catalog Number> (893)
S4152

>  <Synonyms> (893)
N/A

>  <Target> (893)
Immunology & Inflammation related

>  <Form> (893)
Diethylamine

>  <URL> (893)
http://www.selleckchem.com/products/ethamsylate.html

>  <CAS Number> (893)
2624-44-4

>  <ALogP> (893)
1.16

>  <HBA_Count> (893)
0

>  <HBD_Count> (893)
3

>  <Num_RotatableBonds> (893)
3

>  <Name> (893)
Ethamsylate.cdx

$$$$
Mezlocillin sodium.cdx
csChFnd80/08041714322D

 38 40  0  0  0  0  0  0  0  0999 V2000
    2.5580    8.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    7.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    6.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173    8.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723    9.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    6.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    9.0725    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    5.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505    4.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    5.7786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    7.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   10.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 31 26  1  0  0  0  0
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 25 32  1  6  0  0  0
 31 33  1  6  0  0  0
 30 34  1  0  0  0  0
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 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (894)
894

>  <Formula> (894)
C21H24N5NaO8S2

>  <MolWeight> (894)
561.56373

>  <Item Name> (894)
Mezlocillin Sodium

>  <Catalog Number> (894)
S4179

>  <Synonyms> (894)
N/A

>  <Target> (894)
Antifection

>  <Form> (894)
Sodium Salt

>  <URL> (894)
http://www.selleckchem.com/products/mezlocillin-sodium.html

>  <CAS Number> (894)
42057-22-7

>  <ALogP> (894)
-1.69

>  <HBA_Count> (894)
6

>  <HBD_Count> (894)
2

>  <Num_RotatableBonds> (894)
6

>  <Name> (894)
Mezlocillin sodium.cdx

$$$$
nifuroxazide.cdx
csChFnd80/08041714322D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    1.3875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    5.9527    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    4.1200    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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 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (895)
895

>  <Formula> (895)
C12H9N3O5

>  <MolWeight> (895)
275.21696

>  <Item Name> (895)
Nifuroxazide

>  <Catalog Number> (895)
S4182

>  <Synonyms> (895)
N/A

>  <Target> (895)
STAT

>  <Form> (895)
Free Base

>  <URL> (895)
http://www.selleckchem.com/products/nifuroxazide.html

>  <CAS Number> (895)
965-52-6

>  <ALogP> (895)
1.855

>  <HBA_Count> (895)
3

>  <HBD_Count> (895)
2

>  <Num_RotatableBonds> (895)
4

>  <Name> (895)
nifuroxazide.cdx

$$$$
Penciclovir.cdx
csChFnd80/08041714322D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2151    7.1586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.0571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917    3.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    3.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5380    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5581    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (896)
896

>  <Formula> (896)
C10H15N5O3

>  <MolWeight> (896)
253.2578

>  <Item Name> (896)
Penciclovir

>  <Catalog Number> (896)
S4184

>  <Synonyms> (896)
N/A

>  <Target> (896)
Antifection

>  <Form> (896)
Free Base

>  <URL> (896)
http://www.selleckchem.com/products/penciclovir.html

>  <CAS Number> (896)
39809-25-1

>  <ALogP> (896)
-1.533

>  <HBA_Count> (896)
3

>  <HBD_Count> (896)
4

>  <Num_RotatableBonds> (896)
5

>  <Name> (896)
Penciclovir.cdx

$$$$
penfluridol.cdx
csChFnd80/08041714322D

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   16.8572    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7955    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 25 29  1  0  0  0  0
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M  END
>  <Mol_ID> (897)
897

>  <Formula> (897)
C28H27ClF5NO

>  <MolWeight> (897)
523.965096

>  <Item Name> (897)
Penfluridol

>  <Catalog Number> (897)
S4151

>  <Target> (897)
Dopamine Receptor

>  <Form> (897)
Free Base

>  <URL> (897)
http://www.selleckchem.com/products/penfluridol.html

>  <CAS Number> (897)
26864-56-2

>  <ALogP> (897)
7.311

>  <HBA_Count> (897)
0

>  <HBD_Count> (897)
0

>  <Num_RotatableBonds> (897)
8

>  <Name> (897)
penfluridol.cdx

$$$$
Sulfaguanidine.cdx
csChFnd80/08041714322D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.4000    4.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1928    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (898)
898

>  <Formula> (898)
C7H10N4O2S

>  <MolWeight> (898)
214.2449

>  <Item Name> (898)
Sulfaguanidine

>  <Catalog Number> (898)
S4175

>  <Synonyms> (898)
N/A

>  <Target> (898)
Antifection

>  <Form> (898)
Free Base

>  <URL> (898)
http://www.selleckchem.com/products/sulfaguanidine.html

>  <CAS Number> (898)
57-67-0

>  <ALogP> (898)
-0.377

>  <HBA_Count> (898)
2

>  <HBD_Count> (898)
3

>  <Num_RotatableBonds> (898)
3

>  <Name> (898)
Sulfaguanidine.cdx

$$$$
tiratricol.cdx
csChFnd80/08041714322D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (899)
899

>  <Formula> (899)
C14H9I3O4

>  <MolWeight> (899)
621.93227

>  <Item Name> (899)
Tiratricol

>  <Catalog Number> (899)
S4185

>  <Synonyms> (899)
N/A

>  <Target> (899)
Others

>  <Form> (899)
Free Base

>  <URL> (899)
http://www.selleckchem.com/products/tiratricol.html

>  <CAS Number> (899)
51-24-1

>  <ALogP> (899)
4.547

>  <HBA_Count> (899)
2

>  <HBD_Count> (899)
1

>  <Num_RotatableBonds> (899)
4

>  <Name> (899)
tiratricol.cdx

$$$$
triclabendazole.cdx
csChFnd80/08041714322D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (900)
900

>  <Formula> (900)
C14H9Cl3N2OS

>  <MolWeight> (900)
359.65806

>  <Item Name> (900)
Triclabendazole

>  <Catalog Number> (900)
S4114

>  <Synonyms> (900)
N/A

>  <Target> (900)
Microtubule Associated

>  <Form> (900)
Free Base

>  <URL> (900)
http://www.selleckchem.com/products/triclabendazole.html

>  <CAS Number> (900)
68786-66-3

>  <ALogP> (900)
5.982

>  <HBA_Count> (900)
2

>  <HBD_Count> (900)
1

>  <Num_RotatableBonds> (900)
3

>  <Name> (900)
triclabendazole.cdx

$$$$
Trometamol.cdx
csChFnd80/08041714322D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (901)
901

>  <Formula> (901)
C4H11NO3

>  <MolWeight> (901)
121.13504

>  <Item Name> (901)
Trometamol

>  <Catalog Number> (901)
S4176

>  <Synonyms> (901)
N/A

>  <Target> (901)
COX

>  <Form> (901)
Free Base

>  <URL> (901)
http://www.selleckchem.com/products/trometamol.html

>  <CAS Number> (901)
77-86-1

>  <ALogP> (901)
-2.381

>  <HBA_Count> (901)
0

>  <HBD_Count> (901)
4

>  <Num_RotatableBonds> (901)
3

>  <Name> (901)
Trometamol.cdx

$$$$
Uracil.cdx
csChFnd80/08041714322D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4267    2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2115    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (902)
902

>  <Formula> (902)
C4H4N2O2

>  <MolWeight> (902)
112.08676

>  <Item Name> (902)
Uracil

>  <Catalog Number> (902)
S4177

>  <Synonyms> (902)
N/A

>  <Target> (902)
Others

>  <Form> (902)
Free Base

>  <URL> (902)
http://www.selleckchem.com/products/uracil.html

>  <CAS Number> (902)
66-22-8

>  <ALogP> (902)
-1.012

>  <HBA_Count> (902)
2

>  <HBD_Count> (902)
2

>  <Num_RotatableBonds> (902)
0

>  <Name> (902)
Uracil.cdx

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/08041714322D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (903)
903

>  <Formula> (903)
C16H19N3O4S

>  <MolWeight> (903)
349.40476

>  <Item Name> (903)
Resminostat (RAS2410)

>  <Catalog Number> (903)
S2693

>  <Synonyms> (903)
4SC-201, BYK408740

>  <Target> (903)
HDAC

>  <Form> (903)
Free Base

>  <URL> (903)
http://www.selleckchem.com/products/resminostat-ras2410.html

>  <CAS Number> (903)
864814-88-0

>  <ALogP> (903)
1.837

>  <HBA_Count> (903)
3

>  <HBD_Count> (903)
1

>  <Num_RotatableBonds> (903)
6

>  <Name> (903)
4SC-201(resminostat,BYK408740).cdx

$$$$
Aminothiazole.cdx
csChFnd80/08041714322D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (904)
904

>  <Formula> (904)
C3H4N2S

>  <MolWeight> (904)
100.14226

>  <Item Name> (904)
Aminothiazole

>  <Catalog Number> (904)
S4198

>  <Synonyms> (904)
N/A

>  <Target> (904)
Antifection

>  <Form> (904)
Free Base

>  <URL> (904)
http://www.selleckchem.com/products/aminothiazole.html

>  <CAS Number> (904)
96-50-4

>  <ALogP> (904)
0.08

>  <HBA_Count> (904)
1

>  <HBD_Count> (904)
1

>  <Num_RotatableBonds> (904)
0

>  <Name> (904)
Aminothiazole.cdx

$$$$
Antazoline HCl.cdx
csChFnd80/08041714322D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (905)
905

>  <Formula> (905)
C17H20ClN3

>  <MolWeight> (905)
301.8138

>  <Item Name> (905)
Antazoline HCl

>  <Catalog Number> (905)
S4199

>  <Synonyms> (905)
N/A

>  <Target> (905)
Histamine Receptor

>  <Form> (905)
Hydrochloride

>  <URL> (905)
http://www.selleckchem.com/products/antazoline-hcl.html

>  <CAS Number> (905)
2508-72-7

>  <ALogP> (905)
3.096

>  <HBA_Count> (905)
1

>  <HBD_Count> (905)
1

>  <Num_RotatableBonds> (905)
5

>  <Name> (905)
Antazoline HCl.cdx

$$$$
Bemegride.cdx
csChFnd80/08041714322D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (906)
906

>  <Formula> (906)
C8H13NO2

>  <MolWeight> (906)
155.19432

>  <Item Name> (906)
Bemegride

>  <Catalog Number> (906)
S4197

>  <Synonyms> (906)
N/A

>  <Target> (906)
GABA Receptor

>  <Form> (906)
Free Base

>  <URL> (906)
http://www.selleckchem.com/products/bemegride.html

>  <CAS Number> (906)
64-65-3

>  <ALogP> (906)
0.578

>  <HBA_Count> (906)
2

>  <HBD_Count> (906)
1

>  <Num_RotatableBonds> (906)
1

>  <Name> (906)
Bemegride.cdx

$$$$
Broxyquinoline.cdx
csChFnd80/08041714322D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (907)
907

>  <Formula> (907)
C9H5Br2NO

>  <MolWeight> (907)
302.9501

>  <Item Name> (907)
Broxyquinoline

>  <Catalog Number> (907)
S4195

>  <Synonyms> (907)
N/A

>  <Target> (907)
Antifection

>  <Form> (907)
Free Base

>  <URL> (907)
http://www.selleckchem.com/products/broxyquinoline.html

>  <CAS Number> (907)
521-74-4

>  <ALogP> (907)
3.271

>  <HBA_Count> (907)
1

>  <HBD_Count> (907)
1

>  <Num_RotatableBonds> (907)
0

>  <Name> (907)
Broxyquinoline.cdx

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/08041714322D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (908)
908

>  <Formula> (908)
C23H32O4

>  <MolWeight> (908)
372.49778

>  <Item Name> (908)
Deoxycorticosterone acetate

>  <Catalog Number> (908)
S4243

>  <Synonyms> (908)
N/A

>  <Target> (908)
Adrenergic Receptor

>  <Form> (908)
Free Base

>  <URL> (908)
http://www.selleckchem.com/products/deoxycorticosterone-acetate.html

>  <CAS Number> (908)
56-47-3

>  <ALogP> (908)
3.567

>  <HBA_Count> (908)
4

>  <HBD_Count> (908)
0

>  <Num_RotatableBonds> (908)
4

>  <Name> (908)
Deoxycorticosterone acetate.cdx

$$$$
dirithromycin.cdx
csChFnd80/08041714322D

 60 63  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6826    7.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.7702    0.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.8993    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0200    6.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6676    5.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6830    9.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3200    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  6  9  1  1  0  0  0
  3 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
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 19 16  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 18  2  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 13  8  1  6  0  0  0
 14 33  1  0  0  0  0
 14 34  1  6  0  0  0
 17 35  1  1  0  0  0
 16 36  1  1  0  0  0
 19 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 38  1  0  0  0  0
 18 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 23  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 23 48  1  1  0  0  0
 23 49  1  0  0  0  0
 27 50  1  0  0  0  0
 50 21  1  0  0  0  0
 50 51  1  6  0  0  0
 20 52  1  6  0  0  0
 25 28  1  6  0  0  0
 21 53  1  6  0  0  0
 40 54  1  6  0  0  0
 41 55  1  1  0  0  0
 42 56  1  1  0  0  0
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 56 58  1  0  0  0  0
 38 36  1  1  0  0  0
 27 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
>  <Mol_ID> (909)
909

>  <Formula> (909)
C42H78N2O14

>  <MolWeight> (909)
835.07372

>  <Item Name> (909)
Dirithromycin

>  <Catalog Number> (909)
S4213

>  <Synonyms> (909)
N/A

>  <Target> (909)
Antifection

>  <Form> (909)
Free Base

>  <URL> (909)
http://www.selleckchem.com/products/dirithromycin.html

>  <CAS Number> (909)
62013-04-1

>  <ALogP> (909)
1.869

>  <HBA_Count> (909)
10

>  <HBD_Count> (909)
3

>  <Num_RotatableBonds> (909)
12

>  <Name> (909)
dirithromycin.cdx

$$$$
domiphen bromide.cdx
csChFnd80/08041714322D

 25 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4913    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6198    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 15  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (910)
910

>  <Formula> (910)
C22H40BrNO

>  <MolWeight> (910)
414.4631

>  <Item Name> (910)
Domiphen Bromide

>  <Catalog Number> (910)
S4186

>  <Synonyms> (910)
N/A

>  <Target> (910)
Others

>  <Form> (910)
Free Base

>  <URL> (910)
http://www.selleckchem.com/products/domiphen-bromide.html

>  <CAS Number> (910)
538-71-6

>  <ALogP> (910)
3.157

>  <HBA_Count> (910)
1

>  <HBD_Count> (910)
0

>  <Num_RotatableBonds> (910)
15

>  <Name> (910)
domiphen bromide.cdx

$$$$
Doxylamine succinate.cdx
csChFnd80/08041714322D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.8384   10.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    8.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    8.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2138    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8553    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2802    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (911)
911

>  <Formula> (911)
C21H28N2O5

>  <MolWeight> (911)
388.45742

>  <Item Name> (911)
Doxylamine Succinate

>  <Catalog Number> (911)
S4240

>  <Synonyms> (911)
N/A

>  <Target> (911)
Histamine Receptor

>  <Form> (911)
Succinate

>  <URL> (911)
http://www.selleckchem.com/products/doxylamine-succinate.html

>  <CAS Number> (911)
562-10-7

>  <ALogP> (911)
-0.527

>  <HBA_Count> (911)
4

>  <HBD_Count> (911)
0

>  <Num_RotatableBonds> (911)
9

>  <Name> (911)
Doxylamine succinate.cdx

$$$$
Ethacridine lactate monohydrate.cdx
csChFnd80/08041714322D

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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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 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (912)
912

>  <Formula> (912)
C18H23N3O5

>  <MolWeight> (912)
361.39232

>  <Item Name> (912)
Ethacridine lactate monohydrate

>  <Catalog Number> (912)
S4196

>  <Synonyms> (912)
N/A

>  <Target> (912)
Antifection

>  <Form> (912)
Lactate

>  <URL> (912)
http://www.selleckchem.com/products/ethacridine-lactate-monohydrate.html

>  <CAS Number> (912)
6402-23-9

>  <ALogP> (912)
1.592

>  <HBA_Count> (912)
3

>  <HBD_Count> (912)
3

>  <Num_RotatableBonds> (912)
3

>  <Name> (912)
Ethacridine lactate monohydrate.cdx

$$$$
Florfenicol.cdx
csChFnd80/08041714322D

 21 21  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 16  1  1  0  0  0
  8 18  1  6  0  0  0
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  7 20  2  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (913)
913

>  <Formula> (913)
C12H14Cl2FNO4S

>  <MolWeight> (913)
358.2132632

>  <Item Name> (913)
Florfenicol

>  <Catalog Number> (913)
S4201

>  <Synonyms> (913)
N/A

>  <Target> (913)
Antifection

>  <Form> (913)
Free Base

>  <URL> (913)
http://www.selleckchem.com/products/florfenicol.html

>  <CAS Number> (913)
73231-34-2

>  <ALogP> (913)
1.597

>  <HBA_Count> (913)
3

>  <HBD_Count> (913)
2

>  <Num_RotatableBonds> (913)
6

>  <Name> (913)
Florfenicol.cdx

$$$$
Furaltadone HCl.cdx
csChFnd80/08041714322D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (914)
914

>  <Formula> (914)
C13H17ClN4O6

>  <MolWeight> (914)
360.75028

>  <Item Name> (914)
Furaltadone HCl

>  <Catalog Number> (914)
S4203

>  <Synonyms> (914)
N/A

>  <Target> (914)
Antifection

>  <Form> (914)
Hydrochloride

>  <URL> (914)
http://www.selleckchem.com/products/furaltadone-hcl.html

>  <CAS Number> (914)
3759-92-0

>  <ALogP> (914)
1.337

>  <HBA_Count> (914)
5

>  <HBD_Count> (914)
0

>  <Num_RotatableBonds> (914)
5

>  <Name> (914)
Furaltadone HCl.cdx

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (915)
915

>  <Formula> (915)
C26H30ClN3O6

>  <MolWeight> (915)
515.9859

>  <Item Name> (915)
Nicardipine HCl

>  <Catalog Number> (915)
S4181

>  <Synonyms> (915)
N/A

>  <Target> (915)
Calcium Channel

>  <Form> (915)
Hydrochloride

>  <URL> (915)
http://www.selleckchem.com/products/nicardipine-hcl.html

>  <CAS Number> (915)
54527-84-3

>  <ALogP> (915)
3.87

>  <HBA_Count> (915)
4

>  <HBD_Count> (915)
1

>  <Num_RotatableBonds> (915)
11

>  <Name> (915)
Nicardipine hydrochloride.cdx

$$$$
Phenazopyridine hydrochloride.cdx
csChFnd80/08041714322D

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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (916)
916

>  <Formula> (916)
C11H12ClN5

>  <MolWeight> (916)
249.69948

>  <Item Name> (916)
Phenazopyridine HCl

>  <Catalog Number> (916)
S4235

>  <Synonyms> (916)
N/A

>  <Target> (916)
Sodium Channel

>  <Form> (916)
Hydrochloride

>  <URL> (916)
http://www.selleckchem.com/products/paromomycin-sulfate.html

>  <CAS Number> (916)
136-40-3

>  <ALogP> (916)
3.015

>  <HBA_Count> (916)
3

>  <HBD_Count> (916)
2

>  <Num_RotatableBonds> (916)
2

>  <Name> (916)
Phenazopyridine hydrochloride.cdx

$$$$
Serotonin hydrochloride.cdx
csChFnd80/08041714322D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    3.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    2.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (917)
917

>  <Formula> (917)
C10H13ClN2O

>  <MolWeight> (917)
212.67602

>  <Item Name> (917)
Serotonin HCl

>  <Catalog Number> (917)
S4244

>  <Synonyms> (917)
N/A

>  <Target> (917)
5-HT Receptor

>  <Form> (917)
Hydrochloride

>  <URL> (917)
http://www.selleckchem.com/products/serotonin-hcl.html

>  <CAS Number> (917)
153-98-0

>  <ALogP> (917)
1.69

>  <HBA_Count> (917)
0

>  <HBD_Count> (917)
3

>  <Num_RotatableBonds> (917)
2

>  <Name> (917)
Serotonin hydrochloride.cdx

$$$$
Sodium ascorbate.cdx
csChFnd80/08041714322D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5442    4.2732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.8683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7061    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    4.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    3.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    5.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (918)
918

>  <Formula> (918)
C6H10NaO6

>  <MolWeight> (918)
201.12977

>  <Item Name> (918)
Sodium ascorbate

>  <Catalog Number> (918)
S4245

>  <Synonyms> (918)
N/A

>  <Target> (918)
Vitamin

>  <Form> (918)
Sodium Salt

>  <URL> (918)
http://www.selleckchem.com/products/sodium-ascorbate.html

>  <CAS Number> (918)
134-03-2

>  <ALogP> (918)
-2.229

>  <HBA_Count> (918)
2

>  <HBD_Count> (918)
4

>  <Num_RotatableBonds> (918)
2

>  <Name> (918)
Sodium ascorbate.cdx

$$$$
teriflunomide.cdx
csChFnd80/08041714322D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4079    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  3  0  0  0  0
M  END
>  <Mol_ID> (919)
919

>  <Formula> (919)
C12H9F3N2O2

>  <MolWeight> (919)
270.2072696

>  <Item Name> (919)
Teriflunomide

>  <Catalog Number> (919)
S4169

>  <Synonyms> (919)
N/A

>  <Target> (919)
Dehydrogenase,Immunology & Inflammation 

>  <Form> (919)
Free Base

>  <URL> (919)
http://www.selleckchem.com/products/teriflunomide.html

>  <CAS Number> (919)
108605-62-5

>  <ALogP> (919)
2.091

>  <HBA_Count> (919)
1

>  <HBD_Count> (919)
2

>  <Num_RotatableBonds> (919)
3

>  <Name> (919)
teriflunomide.cdx

$$$$
Valnemulin HCl.cdx
csChFnd80/08041714322D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.1619    3.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8258    4.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8988    6.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1780    5.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0786    4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6560    6.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1619    4.2736    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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 11  2  1  0  0  0  0
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  3 13  1  6  0  0  0
  7 14  1  6  0  0  0
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 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
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 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 26 31  1  1  0  0  0
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 33 35  2  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  1  0  0  0
  2 39  1  1  0  0  0
 39 37  1  0  0  0  0
  1 40  1  6  0  0  0
M  END
>  <Mol_ID> (920)
920

>  <Formula> (920)
C31H53ClN2O5S

>  <MolWeight> (920)
601.28092

>  <Item Name> (920)
Valnemulin HCl

>  <Catalog Number> (920)
S4216

>  <Synonyms> (920)
N/A

>  <Target> (920)
Antifection

>  <Form> (920)
Hydrochloride

>  <URL> (920)
http://www.selleckchem.com/products/valnemulin-hcl.html

>  <CAS Number> (920)
133868-46-9

>  <ALogP> (920)
4.048

>  <HBA_Count> (920)
4

>  <HBD_Count> (920)
3

>  <Num_RotatableBonds> (920)
10

>  <Name> (920)
Valnemulin HCl.cdx

$$$$
cetrimonium bromide.cdx
csChFnd80/08041714322D

 21 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (921)
921

>  <Formula> (921)
C19H42BrN

>  <MolWeight> (921)
364.44748

>  <Item Name> (921)
Cetrimonium Bromide

>  <Catalog Number> (921)
S4242

>  <Synonyms> (921)
N/A

>  <Target> (921)
Antifection

>  <Form> (921)
Free Base

>  <URL> (921)
http://www.selleckchem.com/products/cetrimonium-bromide.html

>  <CAS Number> (921)
57-09-0

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>  <Name> (921)
cetrimonium bromide.cdx

$$$$
Difluprednate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (922)
922

>  <Formula> (922)
C27H34F2O7

>  <MolWeight> (922)
508.5514664

>  <Item Name> (922)
Difluprednate

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S4095

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N/A

>  <Target> (922)
Others

>  <Form> (922)
Free Base

>  <URL> (922)
http://www.selleckchem.com/products/difluprednate.html

>  <CAS Number> (922)
23674-86-4

>  <ALogP> (922)
3.108

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6

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1

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8

>  <Name> (922)
Difluprednate.cdx

$$$$
Droperidol.cdx
csChFnd80/08041714322D

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923

>  <Formula> (923)
C22H22FN3O2

>  <MolWeight> (923)
379.4273832

>  <Item Name> (923)
Droperidol

>  <Catalog Number> (923)
S4096

>  <Synonyms> (923)
N/A

>  <Target> (923)
Dopamine Receptor

>  <Form> (923)
Free Base

>  <URL> (923)
http://www.selleckchem.com/products/droperidol.html

>  <CAS Number> (923)
548-73-2

>  <ALogP> (923)
3.049

>  <HBA_Count> (923)
2

>  <HBD_Count> (923)
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>  <Name> (923)
Droperidol.cdx

$$$$
Dydrogesterone.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (924)
924

>  <Formula> (924)
C21H28O2

>  <MolWeight> (924)
312.44582

>  <Item Name> (924)
Dydrogesterone

>  <Catalog Number> (924)
S4097

>  <Synonyms> (924)
N/A

>  <Target> (924)
Others

>  <Form> (924)
Free Base

>  <URL> (924)
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>  <CAS Number> (924)
152-62-5

>  <ALogP> (924)
3.415

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2

>  <HBD_Count> (924)
0

>  <Num_RotatableBonds> (924)
1

>  <Name> (924)
Dydrogesterone.cdx

$$$$
Eprosartan mesylate.cdx
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M  END
>  <Mol_ID> (925)
925

>  <Formula> (925)
C24H28N2O7S2

>  <MolWeight> (925)
520.61832

>  <Item Name> (925)
Eprosartan Mesylate

>  <Catalog Number> (925)
S4102

>  <Synonyms> (925)
N/A

>  <Target> (925)
RAAS

>  <Form> (925)
Mesylate

>  <URL> (925)
http://www.selleckchem.com/products/eprosartan-mesylate.html

>  <CAS Number> (925)
144143-96-4

>  <ALogP> (925)
4.418

>  <HBA_Count> (925)
3

>  <HBD_Count> (925)
0

>  <Num_RotatableBonds> (925)
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>  <Name> (925)
Eprosartan mesylate.cdx

$$$$
Esmolol hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (926)
926

>  <Formula> (926)
C16H26ClNO4

>  <MolWeight> (926)
331.83494

>  <Item Name> (926)
Esmolol HCl

>  <Catalog Number> (926)
S4100

>  <Synonyms> (926)
N/A

>  <Target> (926)
Adrenergic Receptor

>  <Form> (926)
Hydrochloride

>  <URL> (926)
http://www.selleckchem.com/products/esmolol-hcl.html

>  <CAS Number> (926)
81161-17-3, 81147-92-4(free base)

>  <ALogP> (926)
2.36

>  <HBA_Count> (926)
3

>  <HBD_Count> (926)
2

>  <Num_RotatableBonds> (926)
10

>  <Name> (926)
Esmolol hydrochloride.cdx

$$$$
Fenspiride hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (927)
927

>  <Formula> (927)
C15H21ClN2O2

>  <MolWeight> (927)
296.79244

>  <Item Name> (927)
Fenspiride HCl
Fenspiride HCl

>  <Catalog Number> (927)
S4090

>  <Synonyms> (927)
N/A

>  <Target> (927)
Phospholipase (e.g. PLA)

>  <Form> (927)
Hydrochloride

>  <URL> (927)
http://www.selleckchem.com/products/Fenspiride-hcl.html

>  <CAS Number> (927)
5053-08-7, 5053-06-5(free base)

>  <ALogP> (927)
2.089

>  <HBA_Count> (927)
2

>  <HBD_Count> (927)
1

>  <Num_RotatableBonds> (927)
3

>  <Name> (927)
Fenspiride hydrochloride.cdx

$$$$
flumethasone.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (928)
928

>  <Formula> (928)
C22H28F2O5

>  <MolWeight> (928)
410.4515264

>  <Item Name> (928)
Flumethasone

>  <Catalog Number> (928)
S4088

>  <Synonyms> (928)
N/A

>  <Target> (928)
Glucocorticoid Receptor

>  <Form> (928)
Free Base

>  <URL> (928)
http://www.selleckchem.com/products/flumethasone.html

>  <CAS Number> (928)
2135-17-3

>  <ALogP> (928)
1.546

>  <HBA_Count> (928)
2

>  <HBD_Count> (928)
2

>  <Num_RotatableBonds> (928)
2

>  <Name> (928)
flumethasone.cdx

$$$$
Halcinonide.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (929)
929

>  <Formula> (929)
C24H32ClFO5

>  <MolWeight> (929)
454.9592832

>  <Item Name> (929)
Halcinonide

>  <Catalog Number> (929)
S4098

>  <Synonyms> (929)
N/A

>  <Target> (929)
Immunology & Inflammation related

>  <Form> (929)
Free Base

>  <URL> (929)
http://www.selleckchem.com/products/halcinonide.html

>  <CAS Number> (929)
3093-35-4

>  <ALogP> (929)
2.384

>  <HBA_Count> (929)
4

>  <HBD_Count> (929)
1

>  <Num_RotatableBonds> (929)
2

>  <Name> (929)
Halcinonide.cdx

$$$$
halobetasol propionate .cdx
csChFnd80/08041714322D

 35 38  0  0  0  0  0  0  0  0999 V2000
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    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    6.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3798    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    5.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4726    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
  5 26  1  1  0  0  0
  9 27  1  1  0  0  0
 17 28  1  6  0  0  0
  7 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (930)
930

>  <Formula> (930)
C25H31ClF2O5

>  <MolWeight> (930)
484.9604464

>  <Item Name> (930)
Halobetasol Propionate

>  <Catalog Number> (930)
S4089

>  <Synonyms> (930)
N/A

>  <Target> (930)
Phospholipase (e.g. PLA)

>  <Form> (930)
Free Base

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

>  <CAS Number> (930)
66852-54-8

>  <ALogP> (930)
3.797

>  <HBA_Count> (930)
4

>  <HBD_Count> (930)
1

>  <Num_RotatableBonds> (930)
5

>  <Name> (930)
halobetasol propionate .cdx

$$$$
levobetaxolol hydrochloride.cdx
csChFnd80/08041714322D

 23 23  0  0  0  0  0  0  0  0999 V2000
    9.8710    3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8710    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6774    4.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0776    4.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721    3.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766    1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2871    3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    4.0196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7132    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9262    4.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1386    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  3  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 23  1  1  0  0  0
M  END
>  <Mol_ID> (931)
931

>  <Formula> (931)
C18H30ClNO3

>  <MolWeight> (931)
343.8887

>  <Item Name> (931)
Levobetaxolol HCl

>  <Catalog Number> (931)
S4085

>  <Synonyms> (931)
N/A

>  <Target> (931)
Adrenergic Receptor

>  <Form> (931)
Hydrochloride

>  <URL> (931)
http://www.selleckchem.com/products/levobetaxolol-hcl.html

>  <CAS Number> (931)
116209-55-3, 93221-48-8(free base)

>  <ALogP> (931)
2.959

>  <HBA_Count> (931)
2

>  <HBD_Count> (931)
2

>  <Num_RotatableBonds> (931)
11

>  <Name> (931)
levobetaxolol hydrochloride.cdx

$$$$
lomerizine hydrochloride.cdx
csChFnd80/08041714322D

 36 37  0  0  0  0  0  0  0  0999 V2000
   11.8626    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4378    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8626    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8626    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2875    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9248   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
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 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (932)
932

>  <Formula> (932)
C27H32Cl2F2N2O3

>  <MolWeight> (932)
541.4573864

>  <Item Name> (932)
Lomerizine 2HCl

>  <Catalog Number> (932)
S4084

>  <Synonyms> (932)
N/A

>  <Target> (932)
Calcium Channel

>  <Form> (932)
Dihydrochloride

>  <URL> (932)
http://www.selleckchem.com/products/lomerizine-hcl.html

>  <CAS Number> (932)
101477-54-7, 101477-55-8(free base)

>  <ALogP> (932)
6.182

>  <HBA_Count> (932)
3

>  <HBD_Count> (932)
0

>  <Num_RotatableBonds> (932)
8

>  <Name> (932)
lomerizine hydrochloride.cdx

$$$$
loxapine succinate.cdx
csChFnd80/08041714322D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.6231    8.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    7.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    9.7016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    8.3678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    5.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    7.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778   10.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    7.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    5.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357    5.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3749    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
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  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
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 10 15  1  0  0  0  0
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 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
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 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
 27 31  2  0  0  0  0
M  END
>  <Mol_ID> (933)
933

>  <Formula> (933)
C22H24ClN3O5

>  <MolWeight> (933)
445.89606

>  <Item Name> (933)
Loxapine Succinate

>  <Catalog Number> (933)
S4086

>  <Synonyms> (933)
N/A

>  <Target> (933)
5-HT Receptor,Dopamine Receptor

>  <Form> (933)
Succinate

>  <URL> (933)
http://www.selleckchem.com/products/loxapine-succinate.html

>  <CAS Number> (933)
27833-64-3

>  <ALogP> (933)
0.039

>  <HBA_Count> (933)
4

>  <HBD_Count> (933)
0

>  <Num_RotatableBonds> (933)
4

>  <Name> (933)
loxapine succinate.cdx

$$$$
Pramoxine hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (934)
934

>  <Formula> (934)
C17H28ClNO3

>  <MolWeight> (934)
329.86212

>  <Item Name> (934)
Pramoxine HCl

>  <Catalog Number> (934)
S4092

>  <Synonyms> (934)
N/A

>  <Target> (934)
Others

>  <Form> (934)
Hydrochloride

>  <URL> (934)
http://www.selleckchem.com/products/pramoxine-hcl.html

>  <CAS Number> (934)
637-58-1

>  <ALogP> (934)
3.396

>  <HBA_Count> (934)
3

>  <HBD_Count> (934)
0

>  <Num_RotatableBonds> (934)
9

>  <Name> (934)
Pramoxine hydrochloride.cdx

$$$$
spiramycin.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (935)
935

>  <Formula> (935)
C43H74N2O14

>  <MolWeight> (935)
843.05266

>  <Item Name> (935)
Spiramycin

>  <Catalog Number> (935)
S4082

>  <Synonyms> (935)
N/A

>  <Target> (935)
Antifection

>  <Form> (935)
Free Base

>  <URL> (935)
http://www.selleckchem.com/products/spiramycin.html

>  <CAS Number> (935)
8025-81-8

>  <ALogP> (935)
2.049

>  <HBA_Count> (935)
10

>  <HBD_Count> (935)
3

>  <Num_RotatableBonds> (935)
11

>  <Name> (935)
spiramycin.cdx

$$$$
Voglibose.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (936)
936

>  <Formula> (936)
C10H21NO7

>  <MolWeight> (936)
267.27624

>  <Item Name> (936)
Voglibose

>  <Catalog Number> (936)
S4101

>  <Synonyms> (936)
N/A

>  <Target> (936)
Others

>  <Form> (936)
Free Base

>  <URL> (936)
http://www.selleckchem.com/products/voglibose.html

>  <CAS Number> (936)
83480-29-9

>  <ALogP> (936)
-4.083

>  <HBA_Count> (936)
0

>  <HBD_Count> (936)
7

>  <Num_RotatableBonds> (936)
5

>  <Name> (936)
Voglibose.cdx

$$$$
Azaperone.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (937)
937

>  <Formula> (937)
C19H22FN3O

>  <MolWeight> (937)
327.3958832

>  <Item Name> (937)
Azaperone

>  <Catalog Number> (937)
S4219

>  <Synonyms> (937)
N/A

>  <Target> (937)
Dopamine Receptor

>  <Form> (937)
Free Base

>  <URL> (937)
http://www.selleckchem.com/products/azaperone.html

>  <CAS Number> (937)
1649-18-9

>  <ALogP> (937)
3.368

>  <HBA_Count> (937)
2

>  <HBD_Count> (937)
0

>  <Num_RotatableBonds> (937)
6

>  <Name> (937)
Azaperone.cdx

$$$$
Benzbromarone .cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (938)
938

>  <Formula> (938)
C17H12Br2O3

>  <MolWeight> (938)
424.08338

>  <Item Name> (938)
Benzbromarone

>  <Catalog Number> (938)
S4221

>  <Synonyms> (938)
N/A

>  <Target> (938)
P450 (e.g. CYP17)

>  <Form> (938)
Free Base

>  <URL> (938)
http://www.selleckchem.com/products/benzbromarone.html

>  <CAS Number> (938)
3562-84-3

>  <ALogP> (938)
5.604

>  <HBA_Count> (938)
2

>  <HBD_Count> (938)
1

>  <Num_RotatableBonds> (938)
3

>  <Name> (938)
Benzbromarone .cdx

$$$$
Benzethonium chloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (939)
939

>  <Formula> (939)
C27H42ClNO2

>  <MolWeight> (939)
448.08088

>  <Item Name> (939)
Benzethonium chloride

>  <Catalog Number> (939)
S4162

>  <Synonyms> (939)
N/A

>  <Target> (939)
AChR

>  <Form> (939)
Chloride

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

>  <CAS Number> (939)
121-54-0

>  <ALogP> (939)
2.147

>  <HBA_Count> (939)
2

>  <HBD_Count> (939)
0

>  <Num_RotatableBonds> (939)
12

>  <Name> (939)
Benzethonium chloride.cdx

$$$$
Benzocaine.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (940)
940

>  <Formula> (940)
C9H11NO2

>  <MolWeight> (940)
165.18914

>  <Item Name> (940)
Benzocaine

>  <Catalog Number> (940)
S4210

>  <Synonyms> (940)
N/A

>  <Target> (940)
Sodium Channel

>  <Form> (940)
Free Base

>  <URL> (940)
http://www.selleckchem.com/products/benzocaine.html

>  <CAS Number> (940)
94-09-7

>  <ALogP> (940)
1.287

>  <HBA_Count> (940)
2

>  <HBD_Count> (940)
1

>  <Num_RotatableBonds> (940)
3

>  <Name> (940)
Benzocaine.cdx

$$$$
Benzoic acid .cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (941)
941

>  <Formula> (941)
C7H6O2

>  <MolWeight> (941)
122.12134

>  <Item Name> (941)
Benzoic acid

>  <Catalog Number> (941)
S4161

>  <Synonyms> (941)
N/A

>  <Target> (941)
Others

>  <Form> (941)
Free Base

>  <URL> (941)
http://www.selleckchem.com/products/benzoic-acid.html

>  <CAS Number> (941)
65-85-0

>  <ALogP> (941)
1.459

>  <HBA_Count> (941)
1

>  <HBD_Count> (941)
0

>  <Num_RotatableBonds> (941)
1

>  <Name> (941)
Benzoic acid .cdx

$$$$
Benzylpenicillin sodium.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (942)
942

>  <Formula> (942)
C16H17N2NaO4S

>  <MolWeight> (942)
356.37195

>  <Item Name> (942)
Penicillin G Sodium

>  <Catalog Number> (942)
S4160

>  <Synonyms> (942)
N/A

>  <Target> (942)
Antifection

>  <Form> (942)
Sodium Salt

>  <URL> (942)
http://www.selleckchem.com/products/benzylpenicillin-sodium.html

>  <CAS Number> (942)
69-57-8

>  <ALogP> (942)
-0.35

>  <HBA_Count> (942)
2

>  <HBD_Count> (942)
1

>  <Num_RotatableBonds> (942)
4

>  <Name> (942)
Benzylpenicillin sodium.cdx

$$$$
Bezafibrate .cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (943)
943

>  <Formula> (943)
C19H20ClNO4

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361.8194

>  <Item Name> (943)
Bezafibrate

>  <Catalog Number> (943)
S4159

>  <Synonyms> (943)
N/A

>  <Target> (943)
PPAR

>  <Form> (943)
Free Base

>  <URL> (943)
http://www.selleckchem.com/products/bezafibrate.html

>  <CAS Number> (943)
41859-67-0

>  <ALogP> (943)
3.868

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1

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7

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Bezafibrate .cdx

$$$$
chlorocresol.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (944)
944

>  <Formula> (944)
C7H7ClO

>  <MolWeight> (944)
142.58288

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Chlorocresol

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S4209

>  <Synonyms> (944)
N/A

>  <Target> (944)
Calcium Channel

>  <Form> (944)
Free Base

>  <URL> (944)
http://www.selleckchem.com/products/chlorocresol.html

>  <CAS Number> (944)
59-50-7

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2.738

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0

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chlorocresol.cdx

$$$$
Chromocarb.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (945)
945

>  <Formula> (945)
C10H6O4

>  <MolWeight> (945)
190.15224

>  <Item Name> (945)
Chromocarb

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S4208

>  <Synonyms> (945)
N/A

>  <Target> (945)
Others

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Free Bse

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

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4940-39-0

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Chromocarb.cdx

$$$$
Clofibric acid.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (946)
946

>  <Formula> (946)
C10H11ClO3

>  <MolWeight> (946)
214.64554

>  <Item Name> (946)
Clofibric acid

>  <Catalog Number> (946)
S4207

>  <Synonyms> (946)
N/A

>  <Target> (946)
PPAR

>  <Form> (946)
Free Base

>  <URL> (946)
http://www.selleckchem.com/products/clofibric-acid.html

>  <CAS Number> (946)
882-09-7

>  <ALogP> (946)
2.755

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2

>  <HBD_Count> (946)
0

>  <Num_RotatableBonds> (946)
3

>  <Name> (946)
Clofibric acid.cdx

$$$$
Cysteamine HCl.cdx
csChFnd80/08041714322D

  5  3  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (947)
947

>  <Formula> (947)
C2H8ClNS

>  <MolWeight> (947)
113.60962

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Cysteamine HCl

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S4206

>  <Synonyms> (947)
N/A

>  <Target> (947)
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>  <Form> (947)
Hydrochloride

>  <URL> (947)
http://www.selleckchem.com/products/cysteamine-hcl.html

>  <CAS Number> (947)
156-57-0

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0.166

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1

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1

>  <Name> (947)
Cysteamine HCl.cdx

$$$$
fidaxomicin.cdx
csChFnd80/08041714322D

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M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (948)
948

>  <Formula> (948)
C52H74Cl2O18

>  <MolWeight> (948)
1058.03916

>  <Item Name> (948)
Fidaxomicin

>  <Catalog Number> (948)
S4227

>  <Synonyms> (948)
N/A

>  <Target> (948)
DNA/RNA Synthes

>  <Form> (948)
Free Base

>  <URL> (948)
http://www.selleckchem.com/products/fidaxomicin.html

>  <CAS Number> (948)
873857-62-6

>  <ALogP> (948)
7.774

>  <HBA_Count> (948)
11

>  <HBD_Count> (948)
7

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15

>  <Name> (948)
fidaxomicin.cdx

$$$$
Fluorometholone Acetate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (949)
949

>  <Formula> (949)
C24H31FO5

>  <MolWeight> (949)
418.4983432

>  <Item Name> (949)
Fluorometholone Acetate

>  <Catalog Number> (949)
S4228

>  <Synonyms> (949)
N/A

>  <Target> (949)
Glucocorticoid Receptor

>  <Form> (949)
Free Base

>  <URL> (949)
http://www.selleckchem.com/products/fluorometholone-acetate.html

>  <CAS Number> (949)
3801-06-7

>  <ALogP> (949)
2.691

>  <HBA_Count> (949)
4

>  <HBD_Count> (949)
1

>  <Num_RotatableBonds> (949)
3

>  <Name> (949)
Fluorometholone Acetate.cdx

$$$$
Isosorbide.cdx
csChFnd80/08041714322D

 12 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (950)
950

>  <Formula> (950)
C6H10O4

>  <MolWeight> (950)
146.1412

>  <Item Name> (950)
Isosorbide

>  <Catalog Number> (950)
S4204

>  <Synonyms> (950)
N/A

>  <Target> (950)
Others

>  <Form> (950)
Free Base

>  <URL> (950)
http://www.selleckchem.com/products/isosorbide.html

>  <CAS Number> (950)
652-67-5

>  <ALogP> (950)
-1.408

>  <HBA_Count> (950)
2

>  <HBD_Count> (950)
2

>  <Num_RotatableBonds> (950)
0

>  <Name> (950)
Isosorbide.cdx

$$$$
Liothyronine Sodium.cdx
csChFnd80/08041714322D

 24 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (951)
951

>  <Formula> (951)
C15H11I3NNaO4

>  <MolWeight> (951)
672.95532

>  <Item Name> (951)
Liothyronine Sodium

>  <Catalog Number> (951)
S4217

>  <Synonyms> (951)
N/A

>  <Target> (951)
Others

>  <Form> (951)
Free Base

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

>  <CAS Number> (951)
55-06-1

>  <ALogP> (951)
2.452

>  <HBA_Count> (951)
1

>  <HBD_Count> (951)
2

>  <Num_RotatableBonds> (951)
5

>  <Name> (951)
Liothyronine Sodium.cdx

$$$$
mevastatin.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (952)
952

>  <Formula> (952)
C23H34O5

>  <MolWeight> (952)
390.51306

>  <Item Name> (952)
Mevastatin

>  <Catalog Number> (952)
S4223

>  <Synonyms> (952)
N/A

>  <Target> (952)
HMG-CoA Reductase

>  <Form> (952)
Free Base

>  <URL> (952)
http://www.selleckchem.com/products/mevastatin.html

>  <CAS Number> (952)
73573-88-3

>  <ALogP> (952)
3.966

>  <HBA_Count> (952)
4

>  <HBD_Count> (952)
1

>  <Num_RotatableBonds> (952)
7

>  <Name> (952)
mevastatin.cdx

$$$$
Mexiletine Hydrochloride.cdx
csChFnd80/08041714322D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4411    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    2.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    4.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822    1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    2.7534    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2848    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    4.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402    3.8641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (953)
953

>  <Formula> (953)
C11H18ClNO

>  <MolWeight> (953)
215.71972

>  <Item Name> (953)
Mexiletine HCl

>  <Catalog Number> (953)
S4225

>  <Synonyms> (953)
N/A

>  <Target> (953)
Sodium Channel

>  <Form> (953)
Hydrochloride

>  <URL> (953)
http://www.selleckchem.com/products/mexiletine-hcl.html

>  <CAS Number> (953)
5370-01-4

>  <ALogP> (953)
2.716

>  <HBA_Count> (953)
1

>  <HBD_Count> (953)
1

>  <Num_RotatableBonds> (953)
3

>  <Name> (953)
Mexiletine Hydrochloride.cdx

$$$$
Montelukast sodium.cdx
csChFnd80/08041714322D

 42 45  0  0  0  0  0  0  0  0999 V2000
   12.8842    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    6.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3092    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065    6.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4594    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    2.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.8220    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0817    4.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5215    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8842    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3092    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442    4.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.5849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.5215    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7340    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    7.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    6.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    8.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865   10.5002    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
 14  1  2  0  0  0  0
  2 20  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
 18  2  1  0  0  0  0
  5  3  1  0  0  0  0
 15  3  2  0  0  0  0
  4 16  1  0  0  0  0
  8  4  1  0  0  0  0
 35  4  2  0  0  0  0
 24  5  2  0  0  0  0
  6  7  1  0  0  0  0
 28  8  1  0  0  0  0
 36  8  1  0  0  0  0
 37  8  1  0  0  0  0
  9 18  1  0  0  0  0
 21  9  2  0  0  0  0
 30  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 10  2  0  0  0  0
 27 11  1  0  0  0  0
 12 17  1  0  0  0  0
 20 12  1  0  0  0  0
 13 19  1  0  0  0  0
 17 13  1  6  0  0  0
 33 13  2  0  0  0  0
 29 14  1  0  0  0  0
 26 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 22  1  0  0  0  0
 38 16  2  0  0  0  0
 23 17  1  0  0  0  0
 19 27  2  0  0  0  0
 22 23  1  0  0  0  0
 32 24  1  0  0  0  0
 24 31  1  0  0  0  0
 25 29  2  0  0  0  0
 31 26  2  0  0  0  0
 39 27  1  0  0  0  0
 33 34  1  0  0  0  0
 34 39  2  0  0  0  0
 35 40  1  0  0  0  0
 41 38  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
>  <Mol_ID> (954)
954

>  <Formula> (954)
C35H35ClNNaO3S

>  <MolWeight> (954)
608.16507

>  <Item Name> (954)
Montelukast Sodium

>  <Catalog Number> (954)
S4211

>  <Synonyms> (954)
N/A

>  <Target> (954)
LTR

>  <Form> (954)
Sodium Salt

>  <URL> (954)
http://www.selleckchem.com/products/montelukast-sodium.html

>  <CAS Number> (954)
151767-02-1

>  <ALogP> (954)
6.81

>  <HBA_Count> (954)
1

>  <HBD_Count> (954)
0

>  <Num_RotatableBonds> (954)
12

>  <Name> (954)
Montelukast sodium.cdx

$$$$
Oxaprozin.cdx
csChFnd80/08041714322D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1722    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    4.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    6.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208    5.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    7.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
  6 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  6  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (955)
955

>  <Formula> (955)
C18H15NO3

>  <MolWeight> (955)
293.3166

>  <Item Name> (955)
Oxaprozin

>  <Catalog Number> (955)
S4230

>  <Synonyms> (955)
N/A

>  <Target> (955)
COX

>  <Form> (955)
Free Base

>  <URL> (955)
http://www.selleckchem.com/products/oxaprozin.html

>  <CAS Number> (955)
21256-18-8

>  <ALogP> (955)
3.59

>  <HBA_Count> (955)
3

>  <HBD_Count> (955)
0

>  <Num_RotatableBonds> (955)
5

>  <Name> (955)
Oxaprozin.cdx

$$$$
Oxybuprocaine HCl.cdx
csChFnd80/08041714322D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.2137    7.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    6.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    8.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087    7.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    6.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    8.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632    5.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206    8.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    7.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    4.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631    5.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    4.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8147    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (956)
956

>  <Formula> (956)
C17H29ClN2O3

>  <MolWeight> (956)
344.87676

>  <Item Name> (956)
Oxybuprocaine HCl

>  <Catalog Number> (956)
S4229

>  <Synonyms> (956)
N/A

>  <Target> (956)
Sodium Channel

>  <Form> (956)
Hydrochloride

>  <URL> (956)
http://www.selleckchem.com/products/oxybuprocaine-hcl.html

>  <CAS Number> (956)
5987-82-6

>  <ALogP> (956)
3.469

>  <HBA_Count> (956)
3

>  <HBD_Count> (956)
1

>  <Num_RotatableBonds> (956)
11

>  <Name> (956)
Oxybuprocaine HCl.cdx

$$$$
pheniramine maleate .cdx
csChFnd80/08041714322D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7333    4.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5251    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    3.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    4.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3622    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (957)
957

>  <Formula> (957)
C20H24N2O4

>  <MolWeight> (957)
356.41556

>  <Item Name> (957)
Pheniramine Maleate

>  <Catalog Number> (957)
S4045

>  <Synonyms> (957)
N/A

>  <Target> (957)
Histamine Receptor

>  <Form> (957)
Maleate

>  <URL> (957)
http://www.selleckchem.com/products/pheniramine-maleate.html

>  <CAS Number> (957)
132-20-7

>  <ALogP> (957)
0.036

>  <HBA_Count> (957)
3

>  <HBD_Count> (957)
0

>  <Num_RotatableBonds> (957)
7

>  <Name> (957)
pheniramine maleate .cdx

$$$$
Piperacillin Sodium.cdx
csChFnd80/08041714322D

 37 39  0  0  0  0  0  0  0  0999 V2000
    8.6817    4.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6817    3.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    4.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0624    5.0161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    2.7366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2498    3.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168    5.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8779    3.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    2.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    4.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8024    2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8924    4.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8937    0.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3081    0.6754    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6217    5.2795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8289    3.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6217    6.6922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    3.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    5.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    2.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    8.7727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    7.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168   10.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919    8.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   10.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   11.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   11.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289   12.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9270   13.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5122    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  1  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  6  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (958)
958

>  <Formula> (958)
C23H26N5NaO7S

>  <MolWeight> (958)
539.53661

>  <Item Name> (958)
Piperacillin Sodium

>  <Catalog Number> (958)
S4222

>  <Synonyms> (958)
N/A

>  <Target> (958)
Antifection

>  <Form> (958)
Sodium Salt

>  <URL> (958)
http://www.selleckchem.com/products/piperacillin-sodium.html

>  <CAS Number> (958)
59703-84-3

>  <ALogP> (958)
-1.558

>  <HBA_Count> (958)
5

>  <HBD_Count> (958)
2

>  <Num_RotatableBonds> (958)
6

>  <Name> (958)
Piperacillin Sodium.cdx

$$$$
Tolperisone HCl.cdx
csChFnd80/08041714322D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.1542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    8.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (959)
959

>  <Formula> (959)
C16H24ClNO

>  <MolWeight> (959)
281.82086

>  <Item Name> (959)
Tolperisone HCl

>  <Catalog Number> (959)
S4200

>  <Synonyms> (959)
N/A

>  <Target> (959)
Sodium Channel

>  <Form> (959)
Hydrochloride

>  <URL> (959)
http://www.selleckchem.com/products/tolperisone-hcl.html

>  <CAS Number> (959)
3644-61-9

>  <ALogP> (959)
4.072

>  <HBA_Count> (959)
1

>  <HBD_Count> (959)
0

>  <Num_RotatableBonds> (959)
4

>  <Name> (959)
Tolperisone HCl.cdx

$$$$
Zoxazolamine.cdx
csChFnd80/08041714322D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.4517    0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616    0.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    2.8070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887    2.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935    1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8389    0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3063    2.4610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (960)
960

>  <Formula> (960)
C7H5ClN2O

>  <MolWeight> (960)
168.5804

>  <Item Name> (960)
Zoxazolamine

>  <Catalog Number> (960)
S4233

>  <Synonyms> (960)
N/A

>  <Target> (960)
Others

>  <Form> (960)
Free Base

>  <URL> (960)
http://www.selleckchem.com/products/zoxazolamine.html

>  <CAS Number> (960)
61-80-3

>  <ALogP> (960)
1.815

>  <HBA_Count> (960)
2

>  <HBD_Count> (960)
1

>  <Num_RotatableBonds> (960)
0

>  <Name> (960)
Zoxazolamine.cdx

$$$$
Prucalopride succinat.cdx
csChFnd80/08041714322D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1768    1.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3095    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4421    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0094    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6094    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7093    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0093    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6094    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9094    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5094    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8094    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6093    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4094    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7093    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7093    6.0623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.1094    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  0  0  0  0
 12 14  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 29 30  1  0  0  0  0
 21 27  1  0  0  0  0
 20 24  1  0  0  0  0
 15 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
>  <Mol_ID> (961)
961

>  <Formula> (961)
C22H32ClN3O7

>  <MolWeight> (961)
485.95838

>  <Item Name> (961)
Prucalopride Succinat

>  <Catalog Number> (961)
S4247

>  <Synonyms> (961)
N/A

>  <Target> (961)
5-HT Receptor

>  <Form> (961)
Succinat

>  <URL> (961)
http://www.selleckchem.com/products/prucalopride-succinat.html

>  <CAS Number> (961)
179474-85-2

>  <ALogP> (961)
-2.338

>  <HBA_Count> (961)
5

>  <HBD_Count> (961)
2

>  <Num_RotatableBonds> (961)
9

>  <Name> (961)
Prucalopride succinat.cdx

$$$$
Bromfenac sodium.cdx
csChFnd80/08041714322D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0685    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    4.8498    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    6.0623    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.0502    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
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 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  3  6  1  0  0  0  0
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 12 19  2  0  0  0  0
 16 20  1  0  0  0  0
  8 12  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (962)
962

>  <Formula> (962)
C15H11BrNNaO3

>  <MolWeight> (962)
356.14651

>  <Item Name> (962)
Bromfenac Sodium

>  <Catalog Number> (962)
S4248

>  <Synonyms> (962)
N/A

>  <Target> (962)
COX

>  <Form> (962)
Sodium Salt

>  <URL> (962)
http://www.selleckchem.com/products/bromfenac-sodium.html

>  <CAS Number> (962)
91714-93-1

>  <ALogP> (962)
1.426

>  <HBA_Count> (962)
1

>  <HBD_Count> (962)
1

>  <Num_RotatableBonds> (962)
4

>  <Name> (962)
Bromfenac sodium.cdx

$$$$
S4246.cdx
csChFnd80/08041714322D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5079    5.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9325    5.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.6501    6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (963)
963

>  <Formula> (963)
C9H12ClNR

>  <MolWeight> (963)
169.65128

>  <Item Name> (963)
Tranylcypromine (2-PCPA) HCl

>  <Catalog Number> (963)
S4246

>  <Synonyms> (963)
N/A

>  <Target> (963)
MAO

>  <Form> (963)
Hydrochloride

>  <URL> (963)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

>  <CAS Number> (963)
4548-34-9

>  <ALogP> (963)
2.309

>  <HBA_Count> (963)
0

>  <HBD_Count> (963)
1

>  <Num_RotatableBonds> (963)
1

>  <Name> (963)
S4246.cdx

$$$$
Sulfamethoxypyridazine.cdx
csChFnd80/08041714322D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 14 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (964)
964

>  <Formula> (964)
C11H12N4O3S

>  <MolWeight> (964)
280.30298

>  <Item Name> (964)
Sulfamethoxypyridazine

>  <Catalog Number> (964)
S4250

>  <Synonyms> (964)
N/A

>  <Target> (964)
Antifection

>  <Form> (964)
Free Base

>  <URL> (964)
http://www.selleckchem.com/products/sulfamethoxypyridazine.html

>  <CAS Number> (964)
80-35-3

>  <ALogP> (964)
1.014

>  <HBA_Count> (964)
5

>  <HBD_Count> (964)
2

>  <Num_RotatableBonds> (964)
4

>  <Name> (964)
Sulfamethoxypyridazine.cdx

$$$$
Epinastine HCl.cdx
csChFnd80/08041714322D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.5193    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    3.6741    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4917    2.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    5.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    5.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8878    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9744    8.1943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6 18  2  0  0  0  0
  7 15  2  0  0  0  0
  8 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (965)
965

>  <Formula> (965)
C16H16ClN3

>  <MolWeight> (965)
285.77134

>  <Item Name> (965)
Epinastine HCl

>  <Catalog Number> (965)
S4253

>  <Synonyms> (965)
N/A

>  <Target> (965)
Histamine Receptor

>  <Form> (965)
Hydrochloride

>  <URL> (965)
http://www.selleckchem.com/products/epinastine-hcl.html

>  <CAS Number> (965)
108929-04-0

>  <ALogP> (965)
3.164

>  <HBA_Count> (965)
1

>  <HBD_Count> (965)
1

>  <Num_RotatableBonds> (965)
0

>  <Name> (965)
Epinastine HCl.cdx

$$$$
CEPHALEXIN (cephalexin).cdx
csChFnd80/08041714322D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 12 13  1  0  0  0  0
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 12  9  1  6  0  0  0
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 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (966)
966

>  <Formula> (966)
C16H17N3O4S

>  <MolWeight> (966)
347.38888

>  <Item Name> (966)
Cephalexin (Cefalexin)

>  <Catalog Number> (966)
S1502

>  <Synonyms> (966)
Cefalexin, Alcephin, Cefablan, keflex,Cefadin, Tepaxin

>  <Target> (966)
Antifection

>  <Form> (966)
Free Base

>  <URL> (966)
http://www.selleckchem.com/products/Cephalexin-(Cefalexin).html

>  <CAS Number> (966)
15686-71-2

>  <ALogP> (966)
-2.255

>  <HBA_Count> (966)
3

>  <HBD_Count> (966)
2

>  <Num_RotatableBonds> (966)
4

>  <Name> (966)
CEPHALEXIN (cephalexin).cdx

$$$$
Bazedoxifene acetate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (967)
967

>  <Formula> (967)
C32H38N2O5

>  <MolWeight> (967)
530.65452

>  <Item Name> (967)
Bazedoxifene Acetate

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S2167

>  <Synonyms> (967)
N/A

>  <Target> (967)
Estrogen/progestogen Receptor

>  <Form> (967)
Acetate

>  <URL> (967)
http://www.selleckchem.com/products/Bazedoxifene-acetate.html

>  <CAS Number> (967)
198481-33-3

>  <ALogP> (967)
3.981

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Bazedoxifene acetate.cdx

$$$$
untitled.cdx
csChFnd80/08041714322D

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M  END
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968

>  <Formula> (968)
C13H16N6O4

>  <MolWeight> (968)
320.30394

>  <Item Name> (968)
Triciribine

>  <Catalog Number> (968)
S1117

>  <Synonyms> (968)
N/A

>  <Target> (968)
Akt

>  <Form> (968)
Free Base

>  <URL> (968)
http://www.selleckchem.com/products/Triciribine.html

>  <CAS Number> (968)
35943-35-2

>  <ALogP> (968)
-1.119

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untitled.cdx

$$$$
Bosentan.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (969)
969

>  <Formula> (969)
C27H29N5O6S

>  <MolWeight> (969)
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>  <Item Name> (969)
Bosentan

>  <Catalog Number> (969)
S4220

>  <Synonyms> (969)
N/A

>  <Target> (969)
Endothelin Receptor

>  <Form> (969)
Free Base

>  <URL> (969)
http://www.selleckchem.com/products/bosentan.html

>  <CAS Number> (969)
147536-97-8

>  <ALogP> (969)
3.948

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2

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>  <Name> (969)
Bosentan.cdx

$$$$
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>  <Mol_ID> (970)
970

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>  <Item Name> (970)
Binimetinib (MEK162, ARRY-162, ARRY-438162)

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S7007

>  <Synonyms> (970)
N/A

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MEK

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Free Base

>  <URL> (970)
http://www.selleckchem.com/products/mek162.html

>  <CAS Number> (970)
606143-89-9

>  <ALogP> (970)
2.775

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3

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>  <Name> (970)
MEK162 (ARRY-438162).cdx

$$$$
CO-1686(AVL-301).cdx
csChFnd80/08041714322D

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    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (971)
971

>  <Formula> (971)
C27H28F3N7O3

>  <MolWeight> (971)
555.5515296

>  <Item Name> (971)
Rociletinib (CO-1686, AVL-301)

>  <Catalog Number> (971)
S7284

>  <Synonyms> (971)
CNX-419, AVL-301

>  <Target> (971)
EGFR

>  <Form> (971)
Free Base

>  <URL> (971)
http://www.selleckchem.com/products/co-1686.html

>  <CAS Number> (971)
1374640-70-6

>  <ALogP> (971)
4.334

>  <HBA_Count> (971)
5

>  <HBD_Count> (971)
3

>  <Num_RotatableBonds> (971)
9

>  <Name> (971)
CO-1686(AVL-301).cdx

$$$$
anisotropine methylbromide.cdx
csChFnd80/08041714322D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.3623    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  7  1  1  0  0  0  0
  7  8  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  6  0  0  0
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 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (972)
972

>  <Formula> (972)
C17H32BrNO2

>  <MolWeight> (972)
362.34548

>  <Item Name> (972)
anisotropine methylbromide

>  <Catalog Number> (972)
S4305

>  <Synonyms> (972)
N/A

>  <Target> (972)
Others

>  <Form> (972)
methylbromide

>  <URL> (972)
http://www.selleckchem.com/products/anisotropine-methylbromide.html

>  <CAS Number> (972)
80-50-2

>  <ALogP> (972)
-0.169

>  <HBA_Count> (972)
2

>  <HBD_Count> (972)
0

>  <Num_RotatableBonds> (972)
7

>  <Name> (972)
anisotropine methylbromide.cdx

$$$$
benzthiazide.cdx
csChFnd80/08041714322D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.9103    3.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564    4.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    4.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564    1.2110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8155    3.3216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0281    4.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6653    3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6653    1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
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 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (973)
973

>  <Formula> (973)
C15H14ClN3O4S3

>  <MolWeight> (973)
431.93736

>  <Item Name> (973)
benzthiazide

>  <Catalog Number> (973)
S4308

>  <Synonyms> (973)
Benzothiazide

>  <Target> (973)
Others

>  <Form> (973)
Free Base

>  <URL> (973)
http://www.selleckchem.com/products/benzthiazide.html

>  <CAS Number> (973)
91-33-8

>  <ALogP> (973)
1.966

>  <HBA_Count> (973)
5

>  <HBD_Count> (973)
2

>  <Num_RotatableBonds> (973)
5

>  <Name> (973)
benzthiazide.cdx

$$$$
bephenium hydroxynaphthoate.cdx
csChFnd80/08041714322D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.0831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0632    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (974)
974

>  <Formula> (974)
C28H29NO4

>  <MolWeight> (974)
443.53416

>  <Item Name> (974)
bephenium hydroxynaphthoate

>  <Catalog Number> (974)
S4389

>  <Synonyms> (974)
N/A

>  <Target> (974)
Others

>  <Form> (974)
hydroxynaphthoa

>  <URL> (974)
http://www.selleckchem.com/products/bephenium-hydroxynaphthoate.html

>  <CAS Number> (974)
3818-50-6

>  <ALogP> (974)
2.833

>  <HBA_Count> (974)
1

>  <HBD_Count> (974)
1

>  <Num_RotatableBonds> (974)
7

>  <Name> (974)
bephenium hydroxynaphthoate.cdx

$$$$
brucine.cdx
csChFnd80/08041714322D

 38 42  0  0  0  0  0  0  0  0999 V2000
    6.2403    8.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9402    7.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3249    7.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333    6.4221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0039    5.3211    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.7887    4.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4977    2.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7505    2.9096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7101    1.9729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562    4.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1831    1.5782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1428    2.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    3.8958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4379    2.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (975)
975

>  <Formula> (975)
C23H30N2O9S

>  <MolWeight> (975)
510.5573

>  <Item Name> (975)
Brucine sulfate salt hydrate

>  <Catalog Number> (975)
S4390

>  <Synonyms> (975)
N/A

>  <Target> (975)
Others

>  <Form> (975)
sulphate
sulph

>  <URL> (975)
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>  <CAS Number> (975)
652154-10-4

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brucine.cdx

$$$$
calcium gluceptate.cdx
csChFnd80/08041714322D

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>  <Formula> (976)
C14H26CaO16

>  <MolWeight> (976)
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>  <Item Name> (976)
Calcium Gluceptate

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>  <Synonyms> (976)
N/A

>  <Target> (976)
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Gluceptate

>  <URL> (976)
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17140-60-2

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calcium gluceptate.cdx

$$$$
carbachol.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (977)
977

>  <Formula> (977)
C6H15ClN2O2

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182.6485

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carbachol

>  <Catalog Number> (977)
S4359

>  <Synonyms> (977)
Carbamylcholine

>  <Target> (977)
Others

>  <Form> (977)
Chloride

>  <URL> (977)
http://www.selleckchem.com/products/carbachol.html

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51-83-2

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carbachol.cdx

$$$$
carbadox.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (978)
978

>  <Formula> (978)
C11H10N4O4

>  <MolWeight> (978)
262.2215

>  <Item Name> (978)
carbadox

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S4312

>  <Synonyms> (978)
N/A

>  <Target> (978)
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>  <Form> (978)
Free Base

>  <URL> (978)
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>  <CAS Number> (978)
6804-07-5

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1

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carbadox.cdx

$$$$
Carbenoxolone disodiuM.cdx
csChFnd80/08041714322D

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 10 32  1  6  0  0  0
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 31 37  1  0  0  0  0
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 38 40  1  0  0  0  0
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 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (979)
979

>  <Formula> (979)
C34H48Na2O7

>  <MolWeight> (979)
614.72026

>  <Item Name> (979)
Carbenoxolone disodiuM

>  <Catalog Number> (979)
S4368

>  <Synonyms> (979)
N/A

>  <Target> (979)
Others

>  <Form> (979)
disodiuM

>  <URL> (979)
http://www.selleckchem.com/products/carbenoxolone-sodium.html

>  <CAS Number> (979)
7421-40-1

>  <ALogP> (979)
2.933

>  <HBA_Count> (979)
3

>  <HBD_Count> (979)
0

>  <Num_RotatableBonds> (979)
6

>  <Name> (979)
Carbenoxolone disodiuM.cdx

$$$$
ceftazidime pentahydrate.cdx
csChFnd80/08041714322D

 43 41  0  0  0  0  0  0  0  0999 V2000
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 23 24  2  0  0  0  0
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 20 21  1  0  0  0  0
  7 20  1  6  0  0  0
  6 38  1  1  0  0  0
M  END
>  <Mol_ID> (980)
980

>  <Formula> (980)
C22H32N6O12S2

>  <MolWeight> (980)
636.65248

>  <Item Name> (980)
ceftazidime pentahydrate

>  <Catalog Number> (980)
S4314

>  <Synonyms> (980)
N/A

>  <Target> (980)
Others

>  <Form> (980)
Pentahydrate

>  <URL> (980)
http://www.selleckchem.com/products/ceftazidime-pentahydrate.html

>  <CAS Number> (980)
78439-06-2

>  <ALogP> (980)
-1.729

>  <HBA_Count> (980)
6

>  <HBD_Count> (980)
2

>  <Num_RotatableBonds> (980)
9

>  <Name> (980)
ceftazidime pentahydrate.cdx

$$$$
clofoctol.cdx
csChFnd80/08041714322D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.1621    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    7.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    7.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2369    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 13  8  1  0  0  0  0
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 11 15  1  0  0  0  0
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  3 17  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (981)
981

>  <Formula> (981)
C21H26Cl2O

>  <MolWeight> (981)
365.33654

>  <Item Name> (981)
clofoctol

>  <Catalog Number> (981)
S4394

>  <Synonyms> (981)
N/A

>  <Target> (981)
Others

>  <Form> (981)
Free Base

>  <URL> (981)
http://www.selleckchem.com/products/clofoctol.html

>  <CAS Number> (981)
37693-01-9

>  <ALogP> (981)
7.662

>  <HBA_Count> (981)
0

>  <HBD_Count> (981)
1

>  <Num_RotatableBonds> (981)
5

>  <Name> (981)
clofoctol.cdx

$$$$
DicycloMine Hydrochloride.cdx
csChFnd80/08041714322D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (982)
982

>  <Formula> (982)
C19H36ClNO2

>  <MolWeight> (982)
345.94764

>  <Item Name> (982)
DicycloMine  Hydrochloride

>  <Catalog Number> (982)
S4373

>  <Synonyms> (982)
Dicycloverine HCl

>  <Target> (982)
Others

>  <Form> (982)
Hydrochloride

>  <URL> (982)
http://www.selleckchem.com/products/dicyclomine-hcl.html

>  <CAS Number> (982)
67-92-5

>  <ALogP> (982)
5.487

>  <HBA_Count> (982)
2

>  <HBD_Count> (982)
0

>  <Num_RotatableBonds> (982)
8

>  <Name> (982)
DicycloMine Hydrochloride.cdx

$$$$
diperodon hydrochloride.cdx
csChFnd80/08041714322D

 30 31  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (983)
983

>  <Formula> (983)
C22H28ClN3O4

>  <MolWeight> (983)
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>  <Item Name> (983)
diperodon hydrochloride

>  <Catalog Number> (983)
S4397

>  <Synonyms> (983)
N/A

>  <Target> (983)
Others

>  <Form> (983)
hydrochloride

>  <URL> (983)
http://www.selleckchem.com/products/diperodon-hcl.html

>  <CAS Number> (983)
537-12-2

>  <ALogP> (983)
4.472

>  <HBA_Count> (983)
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>  <HBD_Count> (983)
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>  <Num_RotatableBonds> (983)
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>  <Name> (983)
diperodon hydrochloride.cdx

$$$$
diphenylpyraline hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (984)
984

>  <Formula> (984)
C19H24ClNO

>  <MolWeight> (984)
317.85296

>  <Item Name> (984)
diphenylpyraline hydrochloride

>  <Catalog Number> (984)
S4321

>  <Synonyms> (984)
N/A

>  <Target> (984)
Others

>  <Form> (984)
hydrochloride

>  <URL> (984)
http://www.selleckchem.com/products/diphenylpyraline-hcl.html

>  <CAS Number> (984)
132-18-3

>  <ALogP> (984)
3.738

>  <HBA_Count> (984)
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>  <HBD_Count> (984)
0

>  <Num_RotatableBonds> (984)
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>  <Name> (984)
diphenylpyraline hydrochloride.cdx

$$$$
disopyramide phosphate.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (985)
985

>  <Formula> (985)
C21H32N3O5P

>  <MolWeight> (985)
437.469641

>  <Item Name> (985)
disopyramide phosphate

>  <Catalog Number> (985)
S4322

>  <Synonyms> (985)
N/A

>  <Target> (985)
Others

>  <Form> (985)
phosphate

>  <URL> (985)
http://www.selleckchem.com/products/disopyramide-phosphate.html

>  <CAS Number> (985)
22059-60-5

>  <ALogP> (985)
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>  <HBA_Count> (985)
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>  <Num_RotatableBonds> (985)
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>  <Name> (985)
disopyramide phosphate.cdx

$$$$
ethoxzolamide.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (986)
986

>  <Formula> (986)
C9H10N2O3S2

>  <MolWeight> (986)
258.3173

>  <Item Name> (986)
ethoxzolamide

>  <Catalog Number> (986)
S4326

>  <Synonyms> (986)
N/A

>  <Target> (986)
Others

>  <Form> (986)
Free Base

>  <URL> (986)
http://www.selleckchem.com/products/ethoxzolamide.html

>  <CAS Number> (986)
452-35-7

>  <ALogP> (986)
1.493

>  <HBA_Count> (986)
4

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1

>  <Num_RotatableBonds> (986)
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>  <Name> (986)
ethoxzolamide.cdx

$$$$
fosfomycin tromethamine .cdx
csChFnd80/08041714322D

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>  <Mol_ID> (987)
987

>  <Formula> (987)
C7H18NO7P

>  <MolWeight> (987)
259.194081

>  <Item Name> (987)
fosfomycin tromethamine

>  <Catalog Number> (987)
S4385

>  <Synonyms> (987)
Phosphomycin Tromethamine, Phosphonomycin Tromethamine

>  <Target> (987)
Others

>  <Form> (987)
tromethamine

>  <URL> (987)
http://www.selleckchem.com/products/fosfomycin-tromethamine.html

>  <CAS Number> (987)
78964-85-9

>  <ALogP> (987)
-2.699

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4

>  <Name> (987)
fosfomycin tromethamine .cdx

$$$$
glafenine hydrochloride.cdx
csChFnd80/08041714322D

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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (988)
988

>  <Formula> (988)
C19H18Cl2N2O4

>  <MolWeight> (988)
409.26322

>  <Item Name> (988)
glafenine hydrochloride

>  <Catalog Number> (988)
S4362

>  <Synonyms> (988)
N/A

>  <Target> (988)
Others

>  <Form> (988)
hydrochloride

>  <URL> (988)
http://www.selleckchem.com/products/glafenine-hcl.html

>  <CAS Number> (988)
65513-72-6

>  <ALogP> (988)
3.418

>  <HBA_Count> (988)
3

>  <HBD_Count> (988)
3

>  <Num_RotatableBonds> (988)
7

>  <Name> (988)
glafenine hydrochloride.cdx

$$$$
IMipraMine hydrochloride.cdx
csChFnd80/08041714322D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.4322    5.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322    3.8063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3181    7.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (989)
989

>  <Formula> (989)
C19H25ClN2

>  <MolWeight> (989)
316.8682

>  <Item Name> (989)
IMipraMine hydrochloride

>  <Catalog Number> (989)
S4377

>  <Synonyms> (989)
Melipramine HCl

>  <Target> (989)
Others

>  <Form> (989)
hydrochloride

>  <URL> (989)
http://www.selleckchem.com/products/imipramine-hcl.html

>  <CAS Number> (989)
113-52-0

>  <ALogP> (989)
4.769

>  <HBA_Count> (989)
0

>  <HBD_Count> (989)
0

>  <Num_RotatableBonds> (989)
4

>  <Name> (989)
IMipraMine hydrochloride.cdx

$$$$
isoetharine mesylate.cdx
csChFnd80/08041714322D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.1000    7.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    7.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.6601    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    9.8000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (990)
990

>  <Formula> (990)
C14H25NO6S

>  <MolWeight> (990)
335.4164

>  <Item Name> (990)
isoetharine mesylate

>  <Catalog Number> (990)
S4330

>  <Synonyms> (990)
N/A

>  <Target> (990)
Others

>  <Form> (990)
mesylate

>  <URL> (990)
http://www.selleckchem.com/products/isoetharine-mesylate.html

>  <CAS Number> (990)
7279-75-6

>  <ALogP> (990)
1.586

>  <HBA_Count> (990)
0

>  <HBD_Count> (990)
4

>  <Num_RotatableBonds> (990)
5

>  <Name> (990)
isoetharine mesylate.cdx

$$$$
isoxicam.cdx
csChFnd80/08041714322D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2138    3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8549    3.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7647    3.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7015    4.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0041    5.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 17 20  1  0  0  0  0
  8 21  1  0  0  0  0
  7 22  2  0  0  0  0
  7 23  2  0  0  0  0
M  END
>  <Mol_ID> (991)
991

>  <Formula> (991)
C14H13N3O5S

>  <MolWeight> (991)
335.33512

>  <Item Name> (991)
isoxicam

>  <Catalog Number> (991)
S4398

>  <Synonyms> (991)
N/A

>  <Target> (991)
Others

>  <Form> (991)
Free Base

>  <URL> (991)
http://www.selleckchem.com/products/isoxicam.html

>  <CAS Number> (991)
34552-84-6

>  <ALogP> (991)
0.251

>  <HBA_Count> (991)
5

>  <HBD_Count> (991)
2

>  <Num_RotatableBonds> (991)
2

>  <Name> (991)
isoxicam.cdx

$$$$
mepenzolate bromide.cdx
csChFnd80/08041714322D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8966    2.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5443    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9589    2.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2489    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 13 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 13  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (992)
992

>  <Formula> (992)
C21H26BrNO3

>  <MolWeight> (992)
420.34004

>  <Item Name> (992)
mepenzolate bromide

>  <Catalog Number> (992)
S4375

>  <Synonyms> (992)
N/A

>  <Target> (992)
Others

>  <Form> (992)
bromide

>  <URL> (992)
http://www.selleckchem.com/products/mepenzolate-bromide.html

>  <CAS Number> (992)
76-90-4

>  <ALogP> (992)
-1.048

>  <HBA_Count> (992)
2

>  <HBD_Count> (992)
0

>  <Num_RotatableBonds> (992)
5

>  <Name> (992)
mepenzolate bromide.cdx

$$$$
mepiroxol.cdx
csChFnd80/08041714322D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4462    0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6692    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (993)
993

>  <Formula> (993)
C6H7NO2

>  <MolWeight> (993)
125.12528

>  <Item Name> (993)
mepiroxol

>  <Catalog Number> (993)
S4333

>  <Synonyms> (993)
N/A

>  <Target> (993)
Others

>  <Form> (993)
Free Base

>  <URL> (993)
http://www.selleckchem.com/products/mepiroxol.html

>  <CAS Number> (993)
6968-72-5

>  <ALogP> (993)
-0.77

>  <HBA_Count> (993)
0

>  <HBD_Count> (993)
1

>  <Num_RotatableBonds> (993)
1

>  <Name> (993)
mepiroxol.cdx

$$$$
mesoridazine besylate.cdx
csChFnd80/08041714322D

 36 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (994)
994

>  <Formula> (994)
C27H32N2O4S3

>  <MolWeight> (994)
544.74898

>  <Item Name> (994)
mesoridazine besylate

>  <Catalog Number> (994)
S4334

>  <Synonyms> (994)
N/A

>  <Target> (994)
Others

>  <Form> (994)
besylate

>  <URL> (994)
http://www.selleckchem.com/products/mesoridazine-besylate.html

>  <CAS Number> (994)
32672-69-8

>  <ALogP> (994)
5.614

>  <HBA_Count> (994)
1

>  <HBD_Count> (994)
0

>  <Num_RotatableBonds> (994)
5

>  <Name> (994)
mesoridazine besylate.cdx

$$$$
metaproterenol sulfate(orciprenaline sulfate).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (995)
995

>  <Formula> (995)
C22H36N2O10S

>  <MolWeight> (995)
520.59364

>  <Item Name> (995)
metaproterenol sulfate

>  <Catalog Number> (995)
S4335

>  <Synonyms> (995)
Orciprenaline Sulfate

>  <Target> (995)
Others

>  <Form> (995)
sulfate

>  <URL> (995)
http://www.selleckchem.com/products/metaproterenol-sulfate.html

>  <CAS Number> (995)
5874-97-5

>  <ALogP> (995)
1.591

>  <HBA_Count> (995)
0

>  <HBD_Count> (995)
8

>  <Num_RotatableBonds> (995)
8

>  <Name> (995)
metaproterenol sulfate(orciprenaline sulfate).cdx

$$$$
metaraminol bitartrate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (996)
996

>  <Formula> (996)
C13H19NO8

>  <MolWeight> (996)
317.29186

>  <Item Name> (996)
metaraminol bitartrate

>  <Catalog Number> (996)
S4336

>  <Synonyms> (996)
Metaradrine Bitartrate

>  <Target> (996)
Others

>  <Form> (996)
bitartrate

>  <URL> (996)
http://www.selleckchem.com/products/metaraminol-bitartrate.html

>  <CAS Number> (996)
33402-03-8

>  <ALogP> (996)
-3.582

>  <HBA_Count> (996)
2

>  <HBD_Count> (996)
5

>  <Num_RotatableBonds> (996)
5

>  <Name> (996)
metaraminol bitartrate.cdx

$$$$
meticrane.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (997)
997

>  <Formula> (997)
C10H13NO4S2

>  <MolWeight> (997)
275.34452

>  <Item Name> (997)
meticrane

>  <Catalog Number> (997)
S4339

>  <Synonyms> (997)
N/A

>  <Target> (997)
Others

>  <Form> (997)
Free Base

>  <URL> (997)
http://www.selleckchem.com/products/meticrane.html

>  <CAS Number> (997)
1084-65-7

>  <ALogP> (997)
1.078

>  <HBA_Count> (997)
4

>  <HBD_Count> (997)
1

>  <Num_RotatableBonds> (997)
1

>  <Name> (997)
meticrane.cdx

$$$$
moxalactam disodium.cdx
csChFnd80/08041714322D

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>  <Formula> (998)
C20H18N6Na2O9S

>  <MolWeight> (998)
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>  <Item Name> (998)
moxalactam disodium

>  <Catalog Number> (998)
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>  <Synonyms> (998)
Latamoxef Disodium

>  <Target> (998)
Others

>  <Form> (998)
disodium

>  <URL> (998)
http://www.selleckchem.com/products/moxalactam-disodium.html

>  <CAS Number> (998)
64953-12-4

>  <ALogP> (998)
-0.417

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moxalactam disodium.cdx

$$$$
nalmefene hydrochloride.cdx
csChFnd80/08041714322D

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>  <Synonyms> (999)
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>  <Target> (999)
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>  <Form> (999)
hydrochloride

>  <URL> (999)
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>  <CAS Number> (999)
58895-64-0

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nalmefene hydrochloride.cdx

$$$$
nialamide.cdx
csChFnd80/08041714322D

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51-12-7

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nialamide.cdx

$$$$
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>  <Target> (1,001)
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>  <URL> (1,001)
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C17H16N4O2

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nifenazone

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>  <Synonyms> (1,002)
N/A

>  <Target> (1,002)
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>  <Form> (1,002)
Free Base

>  <URL> (1,002)
http://www.selleckchem.com/products/nifenazone.html

>  <CAS Number> (1,002)
2139-47-1

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nifenazone.cdx

$$$$
noscapine hydrochloride.cdx
csChFnd80/08041714322D

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C22H24ClNO7

>  <MolWeight> (1,003)
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>  <Item Name> (1,003)
noscapine hydrochloride

>  <Catalog Number> (1,003)
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>  <Synonyms> (1,003)
N/A

>  <Target> (1,003)
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>  <Form> (1,003)
hydrochloride

>  <URL> (1,003)
http://www.selleckchem.com/products/noscapine-hcl.html

>  <CAS Number> (1,003)
912-60-7

>  <ALogP> (1,003)
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noscapine hydrochloride.cdx

$$$$
untitled.cdx
csChFnd80/08041714322D

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>  <Formula> (1,004)
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>  <MolWeight> (1,004)
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>  <Item Name> (1,004)
oxelaidin citrate

>  <Catalog Number> (1,004)
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>  <Synonyms> (1,004)
N/A

>  <Target> (1,004)
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>  <Form> (1,004)
citrate

>  <URL> (1,004)
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>  <CAS Number> (1,004)
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$$$$
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csChFnd80/08041714322D

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Isonicotinic

>  <URL> (1,005)
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pasiniazid.cdx

$$$$
pentoxifylline.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,006)
1006

>  <Formula> (1,006)
C13H18N4O3

>  <MolWeight> (1,006)
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>  <Item Name> (1,006)
pentoxifylline

>  <Catalog Number> (1,006)
S4345

>  <Synonyms> (1,006)
N/A

>  <Target> (1,006)
Others

>  <Form> (1,006)
Free Base

>  <URL> (1,006)
http://www.selleckchem.com/products/pentoxifylline.html

>  <CAS Number> (1,006)
6493-05-6

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pentoxifylline.cdx

$$$$
phthalylsulfacetamide.cdx
csChFnd80/08041714322D

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1007

>  <Formula> (1,007)
C16H14N2O6S

>  <MolWeight> (1,007)
362.35716

>  <Item Name> (1,007)
phthalylsulfacetamide

>  <Catalog Number> (1,007)
S4365

>  <Synonyms> (1,007)
N/A

>  <Target> (1,007)
Others

>  <Form> (1,007)
Free Base

>  <URL> (1,007)
http://www.selleckchem.com/products/phthalylsulfacetamide.html

>  <CAS Number> (1,007)
131-69-1

>  <ALogP> (1,007)
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5

>  <Name> (1,007)
phthalylsulfacetamide.cdx

$$$$
pimozide.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,008)
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>  <Formula> (1,008)
C28H29F2N3O

>  <MolWeight> (1,008)
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>  <Item Name> (1,008)
pimozide

>  <Catalog Number> (1,008)
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>  <Synonyms> (1,008)
N/A

>  <Target> (1,008)
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>  <Form> (1,008)
Free Base

>  <URL> (1,008)
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>  <CAS Number> (1,008)
2062-78-4

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pimozide.cdx

$$$$
piromidic acid.cdx
csChFnd80/08041714322D

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1009

>  <Formula> (1,009)
C14H16N4O3

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>  <Item Name> (1,009)
piromidic acid

>  <Catalog Number> (1,009)
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>  <Synonyms> (1,009)
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>  <Target> (1,009)
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>  <Form> (1,009)
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>  <URL> (1,009)
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>  <CAS Number> (1,009)
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piromidic acid.cdx

$$$$
proadifen hydrochloride .cdx
csChFnd80/08041714322D

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1010

>  <Formula> (1,010)
C23H32ClNO2

>  <MolWeight> (1,010)
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>  <Item Name> (1,010)
proadifen hydrochloride

>  <Catalog Number> (1,010)
S4381

>  <Synonyms> (1,010)
SKF 525-A HCl

>  <Target> (1,010)
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>  <Form> (1,010)
hydrochloride

>  <URL> (1,010)
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>  <CAS Number> (1,010)
62-68-0

>  <ALogP> (1,010)
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>  <Name> (1,010)
proadifen hydrochloride .cdx

$$$$
procodazole.cdx
csChFnd80/08041714322D

 14 15  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (1,011)
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procodazole

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>  <Synonyms> (1,011)
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>  <Target> (1,011)
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>  <URL> (1,011)
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23249-97-0

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$$$$
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csChFnd80/08041714322D

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1012

>  <Formula> (1,012)
C19H30ClNO

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>  <Item Name> (1,012)
procyclidine hydrochloride

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>  <Synonyms> (1,012)
N/A

>  <Target> (1,012)
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>  <Form> (1,012)
hydrochloride

>  <URL> (1,012)
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>  <CAS Number> (1,012)
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procyclidine hydrochloride.cdx

$$$$
ractopamine hydrochloride.cdx
csChFnd80/08041714322D

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1013

>  <Formula> (1,013)
C18H24ClNO3

>  <MolWeight> (1,013)
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>  <Item Name> (1,013)
ractopamine hydrochloride

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>  <Synonyms> (1,013)
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>  <Target> (1,013)
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>  <Form> (1,013)
hydrochloride

>  <URL> (1,013)
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ractopamine hydrochloride.cdx

$$$$
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csChFnd80/08041714322D

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>  <Formula> (1,014)
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Sodium

>  <URL> (1,014)
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94-16-6

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SodiuM 4-aMinohippurate hydrate.cdx

$$$$
tacrine hydrochlorid.cdx
csChFnd80/08041714322D

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>  <Formula> (1,015)
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>  <Catalog Number> (1,015)
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>  <Target> (1,015)
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$$$$
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csChFnd80/08041714322D

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Zadipina

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M  END
>  <Mol_ID> (1,026)
1026

>  <Formula> (1,026)
C46H62N4O11

>  <MolWeight> (1,026)
847.00468

>  <Item Name> (1,026)
Rifabutin

>  <Catalog Number> (1,026)
S1741

>  <Synonyms> (1,026)
Mycobutin, Ansamycin, LM 427, Ansatipine

>  <Target> (1,026)
Antifection

>  <Form> (1,026)
Free Base

>  <URL> (1,026)
http://www.selleckchem.com/products/Rifabutin(Mycobutin).html

>  <CAS Number> (1,026)
72559-06-9

>  <ALogP> (1,026)
3.931

>  <HBA_Count> (1,026)
9

>  <HBD_Count> (1,026)
5

>  <Num_RotatableBonds> (1,026)
5

>  <Name> (1,026)
Rifabutin.cdx

$$$$
Rifampin.cdx
csChFnd80/08041714322D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (1,027)
1027

>  <Formula> (1,027)
C43H58N4O12

>  <MolWeight> (1,027)
822.94022

>  <Item Name> (1,027)
Rifampin

>  <Catalog Number> (1,027)
S1764

>  <Synonyms> (1,027)
Rifampicin

>  <Target> (1,027)
DNA/RNA Synthesis

>  <Form> (1,027)
Free Base

>  <URL> (1,027)
http://www.selleckchem.com/products/Rifampin(Rifadin).html

>  <CAS Number> (1,027)
13292-46-1

>  <ALogP> (1,027)
3.262

>  <HBA_Count> (1,027)
8

>  <HBD_Count> (1,027)
6

>  <Num_RotatableBonds> (1,027)
5

>  <Name> (1,027)
Rifampin.cdx

$$$$
Rifapentine.cdx
csChFnd80/08041714322D

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M  END
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1028

>  <Formula> (1,028)
C47H64N4O12

>  <MolWeight> (1,028)
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Rifapentine

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Cyclopentylrifampicin

>  <Target> (1,028)
DNA/RNA Synthesis

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Free Base

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http://www.selleckchem.com/products/Rifapentine(Priftin).html

>  <CAS Number> (1,028)
61379-65-5

>  <ALogP> (1,028)
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Rifapentine.cdx

$$$$
spironolactone.cdx
csChFnd80/08041714322D

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M  END
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spironolactone

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Androgen Receptor

>  <Form> (1,029)
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>  <URL> (1,029)
http://www.selleckchem.com/products/spironolactone.html

>  <CAS Number> (1,029)
52-01-7

>  <ALogP> (1,029)
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spironolactone.cdx

$$$$
Terbinafine.cdx
csChFnd80/08041714322D

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1030

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C21H25N

>  <MolWeight> (1,030)
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Lamisil, Terbinex, Corbinal, Zabel

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>  <URL> (1,030)
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>  <CAS Number> (1,030)
91161-71-6

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>  <Name> (1,030)
Terbinafine.cdx

$$$$
Buspirone hydrochloride.cdx
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M  END
>  <Mol_ID> (1,031)
1031

>  <Formula> (1,031)
C21H32ClN5O2

>  <MolWeight> (1,031)
421.96408

>  <Item Name> (1,031)
Buspirone hydrochloride

>  <Catalog Number> (1,031)
S4256

>  <Synonyms> (1,031)
N/A

>  <Target> (1,031)
5-HT Receptor

>  <Form> (1,031)
Hydrochloride

>  <URL> (1,031)
http://www.selleckchem.com/products/buspirone-hcl.html

>  <CAS Number> (1,031)
33386-08-2

>  <ALogP> (1,031)
2.403

>  <HBA_Count> (1,031)
4

>  <HBD_Count> (1,031)
0

>  <Num_RotatableBonds> (1,031)
6

>  <Name> (1,031)
Buspirone hydrochloride.cdx

$$$$
Diacerein.cdx
csChFnd80/08041714322D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,032)
1032

>  <Formula> (1,032)
C19H12O8

>  <MolWeight> (1,032)
368.29378

>  <Item Name> (1,032)
Diacerein

>  <Catalog Number> (1,032)
S4267

>  <Synonyms> (1,032)
N/A

>  <Target> (1,032)
IL Receptor

>  <Form> (1,032)
Free Base

>  <URL> (1,032)
http://www.selleckchem.com/products/diacerein.html

>  <CAS Number> (1,032)
13739-02-1

>  <ALogP> (1,032)
1.973

>  <HBA_Count> (1,032)
7

>  <HBD_Count> (1,032)
0

>  <Num_RotatableBonds> (1,032)
5

>  <Name> (1,032)
Diacerein.cdx

$$$$
RAPAFLO (silodosin).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,033)
1033

>  <Formula> (1,033)
C25H32F3N3O4

>  <MolWeight> (1,033)
495.5344896

>  <Item Name> (1,033)
Silodosin

>  <Catalog Number> (1,033)
S1613

>  <Synonyms> (1,033)
N/A

>  <Target> (1,033)
Adrenergic Recepto

>  <Form> (1,033)
Free Base

>  <URL> (1,033)
http://www.selleckchem.com/products/Silodosin(Rapaflo).html

>  <CAS Number> (1,033)
160970-54-7

>  <ALogP> (1,033)
3.451

>  <HBA_Count> (1,033)
3

>  <HBD_Count> (1,033)
3

>  <Num_RotatableBonds> (1,033)
14

>  <Name> (1,033)
RAPAFLO (silodosin).cdx

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/08041714322D

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,034)
1034

>  <Formula> (1,034)
C22H29FN3O9P

>  <MolWeight> (1,034)
529.4525242

>  <Item Name> (1,034)
Sofosbuvir(PSI-7977)

>  <Catalog Number> (1,034)
S2794

>  <Synonyms> (1,034)
N/A

>  <Target> (1,034)
DNA/RNA Synthesis

>  <Form> (1,034)
Free Base

>  <URL> (1,034)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

>  <CAS Number> (1,034)
1190307-88-0

>  <ALogP> (1,034)
0.921

>  <HBA_Count> (1,034)
7

>  <HBD_Count> (1,034)
3

>  <Num_RotatableBonds> (1,034)
11

>  <Name> (1,034)
Sofosbuvir(PSI-7977).cdx

$$$$
Flufenamic acid.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,035)
1035

>  <Formula> (1,035)
C14H10F3NO2

>  <MolWeight> (1,035)
281.2299096

>  <Item Name> (1,035)
Flufenamic acid

>  <Catalog Number> (1,035)
S4268

>  <Synonyms> (1,035)
N/A

>  <Target> (1,035)
COX

>  <Form> (1,035)
Free Base

>  <URL> (1,035)
http://www.selleckchem.com/products/flufenamic-acid.html

>  <CAS Number> (1,035)
530-78-9

>  <ALogP> (1,035)
3.952

>  <HBA_Count> (1,035)
1

>  <HBD_Count> (1,035)
1

>  <Num_RotatableBonds> (1,035)
4

>  <Name> (1,035)
Flufenamic acid.cdx

$$$$
Luliconazole.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,036)
1036

>  <Formula> (1,036)
C14H9Cl2N3S2

>  <MolWeight> (1,036)
354.27736

>  <Item Name> (1,036)
Luliconazole

>  <Catalog Number> (1,036)
S4258

>  <Synonyms> (1,036)
N/A

>  <Target> (1,036)
Antifection

>  <Form> (1,036)
Free Base

>  <URL> (1,036)
http://www.selleckchem.com/products/luliconazole.html

>  <CAS Number> (1,036)
187164-19-8

>  <ALogP> (1,036)
4.031

>  <HBA_Count> (1,036)
1

>  <HBD_Count> (1,036)
0

>  <Num_RotatableBonds> (1,036)
2

>  <Name> (1,036)
Luliconazole.cdx

$$$$
Tamibarotene.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,037)
1037

>  <Formula> (1,037)
C22H25NO3

>  <MolWeight> (1,037)
351.4388

>  <Item Name> (1,037)
Tamibarotene

>  <Catalog Number> (1,037)
S4260

>  <Synonyms> (1,037)
N/A

>  <Target> (1,037)
Retinoid Receptor

>  <Form> (1,037)
Free Base

>  <URL> (1,037)
http://www.selleckchem.com/products/tamibarotene.html

>  <CAS Number> (1,037)
94497-51-5

>  <ALogP> (1,037)
4.673

>  <HBA_Count> (1,037)
2

>  <HBD_Count> (1,037)
1

>  <Num_RotatableBonds> (1,037)
3

>  <Name> (1,037)
Tamibarotene.cdx

$$$$
EPZ-6438 (E7438).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,038)
1038

>  <Formula> (1,038)
C34H44N4O4

>  <MolWeight> (1,038)
572.73756

>  <Item Name> (1,038)
EPZ-6438 (E7438)

>  <Catalog Number> (1,038)
S7128

>  <Synonyms> (1,038)
E7438

>  <Target> (1,038)
Histone Methyltransferase

>  <Form> (1,038)
Free Base

>  <URL> (1,038)
http://www.selleckchem.com/products/epz-6438.html

>  <CAS Number> (1,038)
1403254-99-8

>  <ALogP> (1,038)
3.506

>  <HBA_Count> (1,038)
4

>  <HBD_Count> (1,038)
2

>  <Num_RotatableBonds> (1,038)
9

>  <Name> (1,038)
EPZ-6438 (E7438).cdx

$$$$
Suvorexant(MK-4305).cdx
csChFnd80/08041714322D

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$$$$
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csChFnd80/08041714322D

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HCV Protease

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$$$$
trimipramine maleate.cdx
csChFnd80/08041714322D

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$$$$
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csChFnd80/08041714322D

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$$$$
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Difluoxacin hydrochloride .cdx
csChFnd80/08041714322D

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Difloxacin HCl

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>  <Target> (1,048)
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>  <Form> (1,048)
hydrochloride

>  <URL> (1,048)
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csChFnd80/08041714322D

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csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,051)
1051

>  <Formula> (1,051)
C36H35ClF3N7O6

>  <MolWeight> (1,051)
754.1546096

>  <Item Name> (1,051)
LX1606 hippurate

>  <Catalog Number> (1,051)
S2173

>  <Synonyms> (1,051)
Telotristat Etiprate

>  <Target> (1,051)
Hydroxylase

>  <Form> (1,051)
 Hippuric acid

>  <URL> (1,051)
http://www.selleckchem.com/products/telotristat-etiprate-lx-1606-hippurate.html

>  <CAS Number> (1,051)
11137608-69-5

>  <ALogP> (1,051)
3.747

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3

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14

>  <Name> (1,051)
LX1606.cdx

$$$$
GS-9973.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,052)
1052

>  <Formula> (1,052)
C23H21N7O

>  <MolWeight> (1,052)
411.45914

>  <Item Name> (1,052)
Entospletinib (GS-9973)

>  <Catalog Number> (1,052)
S7523

>  <Synonyms> (1,052)
N/A

>  <Target> (1,052)
Syk

>  <Form> (1,052)
Free Base

>  <URL> (1,052)
http://www.selleckchem.com/products/gs-9973.html

>  <CAS Number> (1,052)
1229208-44-9

>  <ALogP> (1,052)
2.949

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4

>  <HBD_Count> (1,052)
2

>  <Num_RotatableBonds> (1,052)
4

>  <Name> (1,052)
GS-9973.cdx

$$$$
Vinorelbine tartrate.cdx
csChFnd80/08041714322D

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AZD9668.cdx
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AZD9668.cdx

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Vincristine Sulfate.cdx
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Autophagy,Microtubule Associated

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Vincristine Sulfate.cdx

$$$$
Pentamidine isethionate.cdx
csChFnd80/08041714322D

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663.88806

>  <Item Name> (1,063)
Nelfinavir Mesylate

>  <Catalog Number> (1,063)
S4282

>  <Synonyms> (1,063)
N/A

>  <Target> (1,063)
HIV Protease

>  <Form> (1,063)
Mesylate

>  <URL> (1,063)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

>  <CAS Number> (1,063)
159989-65-8

>  <ALogP> (1,063)
4.871

>  <HBA_Count> (1,063)
2

>  <HBD_Count> (1,063)
4

>  <Num_RotatableBonds> (1,063)
10

>  <Name> (1,063)
Nelfinavir mesylate .cdx

$$$$
Carteolol hydrochloride.cdx
csChFnd80/08041714322D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,064)
1064

>  <Formula> (1,064)
C16H25ClN2O3

>  <MolWeight> (1,064)
328.8343

>  <Item Name> (1,064)
Carteolol HCl

>  <Catalog Number> (1,064)
S4278

>  <Synonyms> (1,064)
N/A

>  <Target> (1,064)
Adrenergic Receptor

>  <Form> (1,064)
Hydrochloride

>  <URL> (1,064)
http://www.selleckchem.com/products/carteolol-hci.html

>  <CAS Number> (1,064)
51781-21-6

>  <ALogP> (1,064)
1.664

>  <HBA_Count> (1,064)
2

>  <HBD_Count> (1,064)
3

>  <Num_RotatableBonds> (1,064)
6

>  <Name> (1,064)
Carteolol hydrochloride.cdx

$$$$
Demeclocycline hydrochloride.cdx
csChFnd80/08041714322D

 35 37  0  0  0  0  0  0  0  0999 V2000
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 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,065)
1065

>  <Formula> (1,065)
C21H22Cl2N2O8

>  <MolWeight> (1,065)
501.31398

>  <Item Name> (1,065)
Demeclocycline HCl

>  <Catalog Number> (1,065)
S4279

>  <Synonyms> (1,065)
N/A

>  <Target> (1,065)
Antifection

>  <Form> (1,065)
Hydrochloride

>  <URL> (1,065)
http://www.selleckchem.com/products/demeclocycline-hci.html

>  <CAS Number> (1,065)
64-73-3

>  <ALogP> (1,065)
-0.053

>  <HBA_Count> (1,065)
3

>  <HBD_Count> (1,065)
5

>  <Num_RotatableBonds> (1,065)
2

>  <Name> (1,065)
Demeclocycline hydrochloride.cdx

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/08041714322D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  17 B_NG_STER 2
M  END
>  <Mol_ID> (1,066)
1066

>  <Formula> (1,066)
C20H22ClN

>  <MolWeight> (1,066)
311.84838

>  <Item Name> (1,066)
Cyclobenzaprine HCl

>  <Catalog Number> (1,066)
S4283

>  <Synonyms> (1,066)
N/A

>  <Target> (1,066)
5-HT Receptor

>  <Form> (1,066)
Hydrochloride

>  <URL> (1,066)
http://www.selleckchem.com/products/cyclobenzaprine-hci.html

>  <CAS Number> (1,066)
6202-23-9

>  <ALogP> (1,066)
4.709

>  <HBA_Count> (1,066)
0

>  <HBD_Count> (1,066)
0

>  <Num_RotatableBonds> (1,066)
3

>  <Name> (1,066)
Cyclobenzaprine HCl.cdx

$$$$
Anidulafungin.cdx
csChFnd80/08041714322D

 82 88  0  0  0  0  0  0  0  0999 V2000
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C58H73N7O17

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Anidulafungin (LY303366)

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N/A

>  <Target> (1,067)
Antifection

>  <Form> (1,067)
Free Base

>  <URL> (1,067)
http://www.selleckchem.com/products/anidulafungin-ly303366.html

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166663-25-8

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Anidulafungin.cdx

$$$$
Chloroambucil.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,068)
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Chlorambucil

>  <Target> (1,068)
DNA/RNA Synthesis

>  <Form> (1,068)
Free Base

>  <URL> (1,068)
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305-03-3

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Chloroambucil.cdx

$$$$
Promethazine hydrochloride.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,069)
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Promethazine HCl

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>  <Target> (1,069)
Histamine Receptor

>  <Form> (1,069)
Hydrochloride

>  <URL> (1,069)
http://www.selleckchem.com/products/promethazine-hcl.html

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58-33-3

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Promethazine hydrochloride.cdx

$$$$
MetoclopraMide HCl.cdx
csChFnd80/08041714322D

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C14H23Cl2N3O2

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MetoclopraMide HCl

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N/A

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Dopamine Receptor

>  <Form> (1,070)
Hydrochloride

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7232-21-5

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MetoclopraMide HCl.cdx

$$$$
Rotigotine.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,071)
1071

>  <Formula> (1,071)
C19H25NOS

>  <MolWeight> (1,071)
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>  <Item Name> (1,071)
Rotigotine

>  <Catalog Number> (1,071)
S4274

>  <Synonyms> (1,071)
N/A

>  <Target> (1,071)
Dopamine Receptor

>  <Form> (1,071)
Free Base

>  <URL> (1,071)
http://www.selleckchem.com/products/rotigotine.html

>  <CAS Number> (1,071)
99755-59-6

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Rotigotine.cdx

$$$$
Diphenidol hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,072)
1072

>  <Formula> (1,072)
C21H28ClNO

>  <MolWeight> (1,072)
345.90612

>  <Item Name> (1,072)
Diphenidol HCl

>  <Catalog Number> (1,072)
S4292

>  <Synonyms> (1,072)
N/A

>  <Target> (1,072)
AChR

>  <Form> (1,072)
Hydrochloride

>  <URL> (1,072)
http://www.selleckchem.com/products/diphenidol-hcl.html

>  <CAS Number> (1,072)
3254-89-5

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Diphenidol hydrochloride.cdx

$$$$
Digoxin .cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,073)
1073

>  <Formula> (1,073)
C41H64O14

>  <MolWeight> (1,073)
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>  <Item Name> (1,073)
Digoxin

>  <Catalog Number> (1,073)
S4290

>  <Synonyms> (1,073)
N/A

>  <Target> (1,073)
Sodium Channel

>  <Form> (1,073)
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>  <URL> (1,073)
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>  <CAS Number> (1,073)
20830-75-5

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>  <Name> (1,073)
Digoxin .cdx

$$$$
Procainamide hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,074)
1074

>  <Formula> (1,074)
C13H22ClN3O

>  <MolWeight> (1,074)
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>  <Item Name> (1,074)
Procainamide HCl

>  <Catalog Number> (1,074)
S4294

>  <Synonyms> (1,074)
N/A

>  <Target> (1,074)
Sodium Channel

>  <Form> (1,074)
Hydrochloride

>  <URL> (1,074)
http://www.selleckchem.com/products/procainamide-hcl.html

>  <CAS Number> (1,074)
614-39-1

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Procainamide hydrochloride.cdx

$$$$
Labetalol hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,075)
1075

>  <Formula> (1,075)
C19H25ClN2O3

>  <MolWeight> (1,075)
364.8664

>  <Item Name> (1,075)
Labetalol HCl

>  <Catalog Number> (1,075)
S4291

>  <Synonyms> (1,075)
N/A

>  <Target> (1,075)
Adrenergic Receptor

>  <Form> (1,075)
Hydrochloride

>  <URL> (1,075)
http://www.selleckchem.com/products/labetalol-hcl.html

>  <CAS Number> (1,075)
32780-64-6

>  <ALogP> (1,075)
2.737

>  <HBA_Count> (1,075)
1

>  <HBD_Count> (1,075)
4

>  <Num_RotatableBonds> (1,075)
8

>  <Name> (1,075)
Labetalol hydrochloride.cdx

$$$$
Meclofenamate sodium.cdx
csChFnd80/08041714322D

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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,076)
1076

>  <Formula> (1,076)
C14H10Cl2NNaO2

>  <MolWeight> (1,076)
318.13047

>  <Item Name> (1,076)
Meclofenamate sodium

>  <Catalog Number> (1,076)
S4295

>  <Synonyms> (1,076)
N/A

>  <Target> (1,076)
COX

>  <Form> (1,076)
Sodium Salt

>  <URL> (1,076)
http://www.selleckchem.com/products/meclofenamate-sodium.html

>  <CAS Number> (1,076)
6385-02-0

>  <ALogP> (1,076)
4.915

>  <HBA_Count> (1,076)
2

>  <HBD_Count> (1,076)
1

>  <Num_RotatableBonds> (1,076)
4

>  <Name> (1,076)
Meclofenamate sodium.cdx

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/08041714322D

 28 29  0  0  0  0  0  0  0  0999 V2000
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  5  8  1  0  0  0  0
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 11  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,077)
1077

>  <Formula> (1,077)
C17H17ClF6N2O

>  <MolWeight> (1,077)
414.7730992

>  <Item Name> (1,077)
Mefloquine HCl

>  <Catalog Number> (1,077)
S4420

>  <Synonyms> (1,077)
N/A

>  <Target> (1,077)
Antifection

>  <Form> (1,077)
Hydrochloride

>  <URL> (1,077)
http://www.selleckchem.com/products/mefloquine-hcl.html

>  <CAS Number> (1,077)
51773-92-3

>  <ALogP> (1,077)
4.684

>  <HBA_Count> (1,077)
1

>  <HBD_Count> (1,077)
2

>  <Num_RotatableBonds> (1,077)
4

>  <Name> (1,077)
Mefloquine hydrochloride.cdx

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,078)
1078

>  <Formula> (1,078)
C64H110N6O16

>  <MolWeight> (1,078)
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>  <Item Name> (1,078)
Aliskiren Hemifumarate

>  <Catalog Number> (1,078)
S2199

>  <Synonyms> (1,078)
N/A

>  <Target> (1,078)
RAAS

>  <Form> (1,078)
fumarate salt

>  <URL> (1,078)
http://www.selleckchem.com/products/Aliskiren-hemifumarate.html

>  <CAS Number> (1,078)
173334-58-2

>  <ALogP> (1,078)
1.735

>  <HBA_Count> (1,078)
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>  <HBD_Count> (1,078)
8

>  <Num_RotatableBonds> (1,078)
40

>  <Name> (1,078)
Aliskiren hemifumarate.cdx

$$$$
Bepotastine besilate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,079)
1079

>  <Formula> (1,079)
C27H31ClN2O6S

>  <MolWeight> (1,079)
547.06284

>  <Item Name> (1,079)
Bepotastine Besilate

>  <Catalog Number> (1,079)
S3037

>  <Synonyms> (1,079)
N/A

>  <Target> (1,079)
Histamine Receptor

>  <Form> (1,079)
Besilate salt

>  <URL> (1,079)
http://www.selleckchem.com/products/bepotastine-besilate.html

>  <CAS Number> (1,079)
190786-44-8

>  <ALogP> (1,079)
1.371

>  <HBA_Count> (1,079)
3

>  <HBD_Count> (1,079)
0

>  <Num_RotatableBonds> (1,079)
9

>  <Name> (1,079)
Bepotastine besilate.cdx

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,080)
1080

>  <Formula> (1,080)
C24H25ClFN5O3

>  <MolWeight> (1,080)
485.9384032

>  <Item Name> (1,080)
Afatinib (BIBW2992)

>  <Catalog Number> (1,080)
S1011

>  <Synonyms> (1,080)
N/A

>  <Target> (1,080)
EGFR

>  <Form> (1,080)
Free Base

>  <URL> (1,080)
http://www.selleckchem.com/products/BIBW2992.html

>  <CAS Number> (1,080)
439081-18-2

>  <ALogP> (1,080)
3.917

>  <HBA_Count> (1,080)
5

>  <HBD_Count> (1,080)
2

>  <Num_RotatableBonds> (1,080)
8

>  <Name> (1,080)
BIBW2992 (Afatinib).cdx

$$$$
Caspofungin acetate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,081)
1081

>  <Formula> (1,081)
C56H96N10O19

>  <MolWeight> (1,081)
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>  <Item Name> (1,081)
Caspofungin Acetate

>  <Catalog Number> (1,081)
S3073

>  <Synonyms> (1,081)
N/A

>  <Target> (1,081)
Antifection

>  <Form> (1,081)
diacetate

>  <URL> (1,081)
http://www.selleckchem.com/products/caspofungin-acetate.html

>  <CAS Number> (1,081)
179463-17-3

>  <ALogP> (1,081)
-8.482

>  <HBA_Count> (1,081)
9

>  <HBD_Count> (1,081)
16

>  <Num_RotatableBonds> (1,081)
23

>  <Name> (1,081)
Caspofungin acetate.cdx

$$$$
Doripenem Hydrate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,082)
1082

>  <Formula> (1,082)
C15H26N4O7S2

>  <MolWeight> (1,082)
438.51954

>  <Item Name> (1,082)
Doripenem Hydrate

>  <Catalog Number> (1,082)
S1374

>  <Synonyms> (1,082)
S-4661

>  <Target> (1,082)
Antifection

>  <Form> (1,082)
Hydrate

>  <URL> (1,082)
http://www.selleckchem.com/products/Doripenem-Hydrate.html

>  <CAS Number> (1,082)
364622-82-2

>  <ALogP> (1,082)
-5.546

>  <HBA_Count> (1,082)
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>  <HBD_Count> (1,082)
4

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>  <Name> (1,082)
Doripenem Hydrate.cdx

$$$$
Fesoterodine fumarate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,083)
1083

>  <Formula> (1,083)
C30H41NO7

>  <MolWeight> (1,083)
527.64904

>  <Item Name> (1,083)
Fesoterodine Fumarate

>  <Catalog Number> (1,083)
S2240

>  <Synonyms> (1,083)
N/A

>  <Target> (1,083)
AChR

>  <Form> (1,083)
Fumarate 

>  <URL> (1,083)
http://www.selleckchem.com/products/Fesoterodine-fumarate-Toviaz.html

>  <CAS Number> (1,083)
286930-03-8

>  <ALogP> (1,083)
2.714

>  <HBA_Count> (1,083)
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>  <HBD_Count> (1,083)
1

>  <Num_RotatableBonds> (1,083)
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>  <Name> (1,083)
Fesoterodine fumarate.cdx

$$$$
Fosaprepitant dimeglumine.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,084)
1084

>  <Formula> (1,084)
C37H56F7N6O16P

>  <MolWeight> (1,084)
1004.8337234

>  <Item Name> (1,084)
Fosaprepitant dimeglumine salt

>  <Catalog Number> (1,084)
S3038

>  <Synonyms> (1,084)
MK-0517

>  <Target> (1,084)
Others

>  <Form> (1,084)
dimeglumine salt

>  <URL> (1,084)
http://www.selleckchem.com/products/fosaprepitant.html

>  <CAS Number> (1,084)
265121-04-8

>  <ALogP> (1,084)
-1.235

>  <HBA_Count> (1,084)
4

>  <HBD_Count> (1,084)
13

>  <Num_RotatableBonds> (1,084)
21

>  <Name> (1,084)
Fosaprepitant dimeglumine.cdx

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,085)
1085

>  <Formula> (1,085)
C22H26ClF2NO4

>  <MolWeight> (1,085)
441.8959464

>  <Item Name> (1,085)
Nebivolol HCl

>  <Catalog Number> (1,085)
S1549

>  <Synonyms> (1,085)
N/A

>  <Target> (1,085)
Adrenergic Receptor

>  <Form> (1,085)
Hydrochloride

>  <URL> (1,085)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

>  <CAS Number> (1,085)
152520-56-4

>  <ALogP> (1,085)
3.939

>  <HBA_Count> (1,085)
2

>  <HBD_Count> (1,085)
3

>  <Num_RotatableBonds> (1,085)
6

>  <Name> (1,085)
Nebivolol HCl (R-067555).cdx

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/08041714322D

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mTOR

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Free Base

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PROGRAF (tacrolimus).cdx

$$$$
Rosuvastatin calcium.cdx
csChFnd80/08041714322D

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>  <Formula> (1,087)
C44H54CaF2N6O12S2

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Rosuvastatin Calcium

>  <Catalog Number> (1,087)
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>  <Synonyms> (1,087)
ZD4522

>  <Target> (1,087)
HMG-CoA Reductase

>  <Form> (1,087)
Calcium salt

>  <URL> (1,087)
http://www.selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

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>  <Name> (1,087)
Rosuvastatin calcium.cdx

$$$$
R-Ruxolitinib.cdx
csChFnd80/08041714322D

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1088

>  <Formula> (1,088)
C17H18N6

>  <MolWeight> (1,088)
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>  <Item Name> (1,088)
Ruxolitinib (INCB018424)

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>  <Synonyms> (1,088)
N/A

>  <Target> (1,088)
JAK

>  <Form> (1,088)
Free Base

>  <URL> (1,088)
http://www.selleckchem.com/products/INCB18424.html

>  <CAS Number> (1,088)
941678-49-5

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R-Ruxolitinib.cdx

$$$$
Temsirolimus.cdx
csChFnd80/08041714322D

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mTOR

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Temsirolimus.cdx

$$$$
filgotinib.cdx
csChFnd80/08041714322D

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Filgotinib£¨GLPG0643)

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JAK

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

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1206161-97-8

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filgotinib.cdx

$$$$
Mupirocin .cdx
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C26H44O9

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Mupirocin

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N/A

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DNA/RNA Synthesis

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Mupirocin .cdx

$$$$
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csChFnd80/08041714322D

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Salmeterol Xinafoate

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N/A

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Adrenergic Receptor

>  <Form> (1,092)
xinafoate

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Salmeterol xinafoate.cdx

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csChFnd80/08041714322D

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Clopidol.cdx

$$$$
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csChFnd80/08041714322D

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Levobupivacaine HCl

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Sodium Channel

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levobupivacaine hydrochloride.cdx

$$$$
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JAK

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1369761-01-2

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Cerdulatinib (PRT-062070).cdx

$$$$
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ACILAC (lactulose).cdx

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/08041714322D

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$$$$
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>  <Target> (1,102)
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>  <URL> (1,102)
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202914-84-9

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$$$$
Defactinib.cdx
csChFnd80/08041714322D

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Defactinib (VS-6063, PF-04554878)

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Defactinib.cdx

$$$$
Poziotinib (HM781-36B, NOV120101).cdx
csChFnd80/08041714322D

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Poziotinib (HM781-36B, NOV120101).cdx

$$$$
Edoxaban.cdx
csChFnd80/08041714322D

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PD 0332991 (Palbociclib) HCl

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S1116

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N/A

>  <Target> (1,114)
CDK

>  <Form> (1,114)
Hydrochloride

>  <URL> (1,114)
http://www.selleckchem.com/products/PD-0332991.html

>  <CAS Number> (1,114)
827022-32-2, 571190-30-2 (free base)

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PD-0332991 hydrochloride.cdx

$$$$
Afatinib dimaleate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,115)
1115

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C32H33ClFN5O11

>  <MolWeight> (1,115)
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Afatinib (BIBW2992) Dimaleate

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S7810

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N/A

>  <Target> (1,115)
EGFR

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Dimaleate

>  <URL> (1,115)
http://www.selleckchem.com/products/afatinib-bibw2992-dimaleate.html

>  <CAS Number> (1,115)
850140-73-7

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Afatinib dimaleate.cdx

$$$$
Afuresertib £¨GSK2110183).cdx
csChFnd80/08041714322D

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C18H17Cl2FN4OS

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Akt

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Afuresertib £¨GSK2110183).cdx

$$$$
Marimastat (BB-25.cdx
csChFnd80/08041714322D

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C15H29N3O5

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MMP

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Free Base

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XL518

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MEK

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GDC-0973(XL518,RG7420.cdx

$$$$
BVD-523.cdx
csChFnd80/08041714322D

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ERK

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$$$$
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$$$$
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diolamine

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$$$$
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csChFnd80/08041714322D

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$$$$
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csChFnd80/08041714322D

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S4002.cdx

$$$$
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csChFnd80/08041714322D

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HDAC

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$$$$
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STAT

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$$$$
Entrectinib (RXDX-101, NMS-E628).cdx
csChFnd80/08041714322D

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flavopiridol.cdx

$$$$
TH-302.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,142)
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>  <Formula> (1,142)
C9H16Br2N5O4P

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>  <Item Name> (1,142)
TH-302
TH-302

>  <Catalog Number> (1,142)
S2757

>  <Synonyms> (1,142)
N/A

>  <Target> (1,142)
Others

>  <Form> (1,142)
free base

>  <URL> (1,142)
http://selleckchem.com/products/th-302.html

>  <CAS Number> (1,142)
918633-87-1

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TH-302.cdx

$$$$
Ticlopidine hydrochloride.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,143)
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>  <Formula> (1,143)
C14H15Cl2NS

>  <MolWeight> (1,143)
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>  <Item Name> (1,143)
Ticlopidine hydrochloride

>  <Catalog Number> (1,143)
S1984

>  <Synonyms> (1,143)
N/A

>  <Target> (1,143)
P2 Receptor

>  <Form> (1,143)
Hydrochloride

>  <URL> (1,143)
http://www.selleckchem.com/products/ticlopidine-hydrochloride.html

>  <CAS Number> (1,143)
53885-35-1

>  <ALogP> (1,143)
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>  <Name> (1,143)
Ticlopidine hydrochloride.cdx

$$$$
Disodium Cromoglycate.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,144)
1144

>  <Formula> (1,144)
C23H14Na2O11

>  <MolWeight> (1,144)
512.3302

>  <Item Name> (1,144)
Disodium Cromoglycate

>  <Catalog Number> (1,144)
S1911

>  <Synonyms> (1,144)
Gynazole

>  <Target> (1,144)
Calcium Channel

>  <Form> (1,144)
Disodium Salt

>  <URL> (1,144)
http://www.selleckchem.com/products/disodium-Cromoglycate.html

>  <CAS Number> (1,144)
15826-37-6

>  <ALogP> (1,144)
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>  <Name> (1,144)
Disodium Cromoglycate.cdx

$$$$
Tranexamic acid.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,145)
1145

>  <Formula> (1,145)
C8H15NO2

>  <MolWeight> (1,145)
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>  <Item Name> (1,145)
Tranexamic acid (Transamin)

>  <Catalog Number> (1,145)
S1875

>  <Synonyms> (1,145)
Cyklokapron

>  <Form> (1,145)
Free Base

>  <URL> (1,145)
http://www.selleckchem.com/products/tranexamic-acid-transamin.html

>  <CAS Number> (1,145)
1197-18-8

>  <ALogP> (1,145)
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1

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>  <Name> (1,145)
Tranexamic acid.cdx

$$$$
Flubendazole.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,146)
1146

>  <Formula> (1,146)
C16H12FN3O3

>  <MolWeight> (1,146)
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>  <Item Name> (1,146)
Flubendazole (Flutelmium)

>  <Catalog Number> (1,146)
S1837

>  <Synonyms> (1,146)
N/A

>  <Target> (1,146)
Others

>  <Form> (1,146)
Free Base

>  <URL> (1,146)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

>  <CAS Number> (1,146)
31430-15-6

>  <ALogP> (1,146)
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>  <Name> (1,146)
Flubendazole.cdx

$$$$
Streptomycin sulfate.cdx
csChFnd80/08041714322D

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$$$$
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>  <Formula> (1,149)
C2H8O7P2

>  <MolWeight> (1,149)
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>  <Item Name> (1,149)
Etidronate (Didronel)

>  <Catalog Number> (1,149)
S1857

>  <Synonyms> (1,149)
N/A

>  <Target> (1,149)
phosphatase

>  <Form> (1,149)
Free Base

>  <URL> (1,149)
http://www.selleckchem.com/products/etidronate-didronel.html

>  <CAS Number> (1,149)
2809-21-4

>  <ALogP> (1,149)
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Etidronate.cdx

$$$$
Ibandronate sodium.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,150)
1150

>  <Formula> (1,150)
C9H25NNaO8P2

>  <MolWeight> (1,150)
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>  <Item Name> (1,150)
Ibandronate sodium

>  <Catalog Number> (1,150)
S3148

>  <Synonyms> (1,150)
N/A

>  <Target> (1,150)
Others

>  <Form> (1,150)
Sodium

>  <URL> (1,150)
http://www.selleckchem.com/products/ibandronate-sodium.html

>  <CAS Number> (1,150)
138926-19-9

>  <ALogP> (1,150)
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>  <HBA_Count> (1,150)
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>  <HBD_Count> (1,150)
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>  <Name> (1,150)
Ibandronate sodium.cdx

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,151)
1151

>  <Formula> (1,151)
C6H15ClN4O2

>  <MolWeight> (1,151)
210.6619

>  <Item Name> (1,151)
L-Arginine HCl

>  <Catalog Number> (1,151)
S3174

>  <Synonyms> (1,151)
N/A

>  <Target> (1,151)
NOS

>  <Form> (1,151)
HCl

>  <URL> (1,151)
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1119-34-2

>  <ALogP> (1,151)
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L-Arginine hydrochloride.cdx

$$$$
Tideglusib.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,152)
1152

>  <Formula> (1,152)
C19H14N2O2S

>  <MolWeight> (1,152)
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>  <Item Name> (1,152)
Tideglusib

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>  <Synonyms> (1,152)
N/A

>  <Target> (1,152)
GSK-3

>  <Form> (1,152)
Free Base

>  <URL> (1,152)
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>  <CAS Number> (1,152)
865854-05-3

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Tideglusib.cdx

$$$$
Palonosetron HCl.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,153)
1153

>  <Formula> (1,153)
C19H25ClN2O

>  <MolWeight> (1,153)
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>  <Item Name> (1,153)
Palonosetron HCl

>  <Catalog Number> (1,153)
S3050

>  <Synonyms> (1,153)
N/A

>  <Target> (1,153)
5-HT Receptor

>  <Form> (1,153)
HCL

>  <URL> (1,153)
http://www.selleckchem.com/products/palonosetron-hcl.html

>  <CAS Number> (1,153)
135729-62-3

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>  <Name> (1,153)
Palonosetron HCl.cdx

$$$$
(R)-baclofen.cdx
csChFnd80/08041714322D

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>  <Formula> (1,154)
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>  <Target> (1,154)
GABA Receptor

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Free Base

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69308-37-8

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>  <Name> (1,154)
(R)-baclofen.cdx

$$$$
untitled.cdx
csChFnd80/08041714322D

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   22.3865    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2990    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   17.9990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    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
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,155)
1155

>  <Formula> (1,155)
C21H46NO4P

>  <MolWeight> (1,155)
407.568001

>  <Item Name> (1,155)
Miltefosine (Hexadecylphosphocholine)

>  <Catalog Number> (1,155)
S3056

>  <Synonyms> (1,155)
N/A

>  <Target> (1,155)
Akt

>  <Form> (1,155)
Free Base

>  <URL> (1,155)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

>  <CAS Number> (1,155)
58066-85-6

>  <ALogP> (1,155)
3.722

>  <HBA_Count> (1,155)
2

>  <HBD_Count> (1,155)
0

>  <Num_RotatableBonds> (1,155)
20

>  <Name> (1,155)
untitled.cdx

$$$$
Hygromycin B.cdx
csChFnd80/08041714322D

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5961    3.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7973    2.2933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0206    2.9741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.8758    2.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2758    2.4221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9856    3.6402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1733    6.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3808    3.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3660    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5758    1.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  2  8  1  6  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
 12 11  1  1  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 17  1  0  0  0  0
 14 21  1  1  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 17 24  1  6  0  0  0
 16 25  1  6  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 19  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
 28 33  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  6  0  0  0
  4 38  1  1  0  0  0
 27 39  1  6  0  0  0
  7 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,156)
1156

>  <Formula> (1,156)
C20H37N3O13

>  <MolWeight> (1,156)
527.52008

>  <Item Name> (1,156)
Hygromycin B

>  <Catalog Number> (1,156)
S2908

>  <Synonyms> (1,156)
N/A

>  <Target> (1,156)
Antifection

>  <Form> (1,156)
Free Base

>  <URL> (1,156)
http://www.selleckchem.com/products/hygromycin-b.html

>  <CAS Number> (1,156)
31282-04-9

>  <ALogP> (1,156)
-5.97

>  <HBA_Count> (1,156)
5

>  <HBD_Count> (1,156)
11

>  <Num_RotatableBonds> (1,156)
6

>  <Name> (1,156)
Hygromycin B.cdx

$$$$
Amikacin sulfate.cdx
csChFnd80/08041714322D

 50 50  0  0  0  0  0  0  0  0999 V2000
    7.7009    9.3886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3870   10.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2902    9.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3676    8.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009   11.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976   10.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784   10.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5977    8.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817    6.9328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3094   11.8252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0288   11.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9471   13.1775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2726   10.5877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0288   12.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   11.8061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.4589   11.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6772   10.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   14.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.8762   11.2802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6 11  1  0  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
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 10 15  1  1  0  0  0
 11 16  1  0  0  0  0
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 18 12  1  6  0  0  0
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 19 26  1  0  0  0  0
 19 27  1  1  0  0  0
 20 28  1  1  0  0  0
 20 26  1  0  0  0  0
 22 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  6  0  0  0
 26 33  1  6  0  0  0
 27 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  1  0  0  0
 31 38  1  1  0  0  0
 31 36  1  0  0  0  0
 36 39  1  6  0  0  0
 37 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
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 47 50  1  0  0  0  0
M  END
>  <Mol_ID> (1,157)
1157

>  <Formula> (1,157)
C22H47N5O21S2

>  <MolWeight> (1,157)
781.75948

>  <Item Name> (1,157)
Amikacin disulfate

>  <Catalog Number> (1,157)
S3065

>  <Synonyms> (1,157)
N/A

>  <Target> (1,157)
Antifection

>  <Form> (1,157)
Sulfate

>  <URL> (1,157)
http://www.selleckchem.com/products/amikacin-sulfate.html

>  <CAS Number> (1,157)
39831-55-5

>  <ALogP> (1,157)
-9.64

>  <HBA_Count> (1,157)
5

>  <HBD_Count> (1,157)
13

>  <Num_RotatableBonds> (1,157)
10

>  <Name> (1,157)
Amikacin sulfate.cdx

$$$$
Prazosin hydrochloride.cdx
csChFnd80/08041714322D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,158)
1158

>  <Formula> (1,158)
C19H22ClN5O4

>  <MolWeight> (1,158)
419.86208

>  <Item Name> (1,158)
Prazosin HCl

>  <Catalog Number> (1,158)
S1424

>  <Synonyms> (1,158)
Minipress,Vasoflex,Pressin and Hypovase

>  <Target> (1,158)
Others

>  <Form> (1,158)
Hydrochloride

>  <URL> (1,158)
http://www.selleckchem.com/products/Prazosin-hydrochloride.html

>  <CAS Number> (1,158)
19237-84-4

>  <ALogP> (1,158)
2.489

>  <HBA_Count> (1,158)
6

>  <HBD_Count> (1,158)
1

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>  <Name> (1,158)
Prazosin hydrochloride.cdx

$$$$
DEPEN (penicillamine).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,159)
1159

>  <Formula> (1,159)
C5H11NO2S

>  <MolWeight> (1,159)
149.21134

>  <Item Name> (1,159)
Penicillamine (Cuprimine)

>  <Catalog Number> (1,159)
S1853

>  <Synonyms> (1,159)
Depen, Distamine, D-Mercaptovaline, D-Penamine, Kuprenil

>  <Target> (1,159)
Others

>  <Form> (1,159)
Free Base

>  <URL> (1,159)
http://www.selleckchem.com/products/Penicillamine(Cuprimine).html

>  <CAS Number> (1,159)
52-67-5

>  <ALogP> (1,159)
-2.496

>  <HBA_Count> (1,159)
1

>  <HBD_Count> (1,159)
1

>  <Num_RotatableBonds> (1,159)
2

>  <Name> (1,159)
DEPEN (penicillamine).cdx

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/08041714322D

 29 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,160)
1160

>  <Formula> (1,160)
C21H31N3O5

>  <MolWeight> (1,160)
405.48794

>  <Item Name> (1,160)
Lisinopril (Zestril)

>  <Catalog Number> (1,160)
S2076

>  <Synonyms> (1,160)
Prinivil

>  <Target> (1,160)
RAAS

>  <Form> (1,160)
Free Base

>  <URL> (1,160)
http://www.selleckchem.com/products/lisinopril-zestril.html

>  <CAS Number> (1,160)
83915-83-7

>  <ALogP> (1,160)
-3.673

>  <HBA_Count> (1,160)
3

>  <HBD_Count> (1,160)
2

>  <Num_RotatableBonds> (1,160)
12

>  <Name> (1,160)
LIQUID PRED (Lisinopril).cdx

$$$$
Cilazapril monohydrate.cdx
csChFnd80/08041714322D

 31 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,161)
1161

>  <Formula> (1,161)
C22H33N3O6

>  <MolWeight> (1,161)
435.51392

>  <Item Name> (1,161)
Cilazapril monohydrate (Inhibace)

>  <Catalog Number> (1,161)
S2081

>  <Synonyms> (1,161)
N/A

>  <Target> (1,161)
RAAS

>  <Form> (1,161)
Monohydrate

>  <URL> (1,161)
http://www.selleckchem.com/products/cilazapril-monohydrate-inhibace.html

>  <CAS Number> (1,161)
92077-78-6

>  <ALogP> (1,161)
-0.922

>  <HBA_Count> (1,161)
4

>  <HBD_Count> (1,161)
1

>  <Num_RotatableBonds> (1,161)
9

>  <Name> (1,161)
Cilazapril monohydrate.cdx

$$$$
Fosinopril sodium.cdx
csChFnd80/08041714322D

 40 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,162)
1162

>  <Formula> (1,162)
C30H45NNaO7P

>  <MolWeight> (1,162)
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>  <Item Name> (1,162)
Fosinopril sodium (Monopril)

>  <Catalog Number> (1,162)
S2095

>  <Synonyms> (1,162)
N/A

>  <Target> (1,162)
RAAS

>  <Form> (1,162)
Sodium Salt 

>  <URL> (1,162)
http://www.selleckchem.com/products/fosinopril-sodium-monopril.html

>  <CAS Number> (1,162)
88889-14-9

>  <ALogP> (1,162)
4.129

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5

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0

>  <Num_RotatableBonds> (1,162)
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>  <Name> (1,162)
Fosinopril sodium.cdx

$$$$
Tobramycin.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,163)
1163

>  <Formula> (1,163)
C18H37N5O9

>  <MolWeight> (1,163)
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>  <Item Name> (1,163)
Tobramycin

>  <Catalog Number> (1,163)
S2514

>  <Synonyms> (1,163)
N/A

>  <Target> (1,163)
Antifection

>  <Form> (1,163)
Free Base

>  <URL> (1,163)
http://www.selleckchem.com/products/Tobramycin(free-base).html

>  <CAS Number> (1,163)
32986-56-4

>  <ALogP> (1,163)
-6.86

>  <HBA_Count> (1,163)
4

>  <HBD_Count> (1,163)
10

>  <Num_RotatableBonds> (1,163)
6

>  <Name> (1,163)
Tobramycin.cdx

$$$$
Vancomycin hydrochloride.cdx
csChFnd80/08041714322D

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C66H76Cl3N9O24

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Vancomycin HCl (Vancocin)

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S2575

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N/A

>  <Target> (1,164)
Antifection

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HCl

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1404-93-9

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Vancomycin hydrochloride.cdx

$$$$
Clevudine.cdx
csChFnd80/08041714322D

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>  <Formula> (1,165)
C10H13FN2O5

>  <MolWeight> (1,165)
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Clevudine (Levovir)

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S3001

>  <Synonyms> (1,165)
N/A

>  <Target> (1,165)
Others

>  <Form> (1,165)
Free Base

>  <URL> (1,165)
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>  <CAS Number> (1,165)
163252-36-6

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Clevudine.cdx

$$$$

csChFnd80/08041714322D

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1166

>  <Formula> (1,166)
C20H19N5Na2O6

>  <MolWeight> (1,166)
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>  <Item Name> (1,166)
Pemetrexed

>  <Catalog Number> (1,166)
S1135

>  <Synonyms> (1,166)
LY-231514

>  <Target> (1,166)
DHFR, DNA/RNA Synthesis

>  <Form> (1,166)
Disodium salt

>  <URL> (1,166)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

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$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/08041714322D

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1167

>  <Formula> (1,167)
C9H12ClF2N3O4

>  <MolWeight> (1,167)
299.6590864

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Gemcitabine HCl (Gemzar)

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S1149

>  <Synonyms> (1,167)
Gemzar

>  <Target> (1,167)
DNA/RNA Synthesis

>  <Form> (1,167)
Hydrochloride

>  <URL> (1,167)
http://www.selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

>  <CAS Number> (1,167)
122111-03-9

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Gemcitabine hydrochloride.cdx

$$$$
Carboplatin.cdx
csChFnd80/08041714322D

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C6H12N2O4Pt

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Carboplatin

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Paraplatin

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DNA/RNA Synthesis

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41575-94-4

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Carboplatin.cdx

$$$$
D-glutamine.cdx
csChFnd80/08041714322D

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D-glutamine

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GluR

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http://www.selleckchem.com/products/D-glutamine.html

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5959-95-5

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$$$$
Danofloxacin mesylate.cdx
csChFnd80/08041714322D

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Danofloxacin Mesylate

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N/A

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Antifection

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Mesylate

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Danofloxacin mesylate.cdx

$$$$
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csChFnd80/08041714322D

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Aredia

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Pamidronate Disodium.cdx

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csChFnd80/08041714322D

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C9H18ClNO2

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GABA Receptor

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Gabapentin hcl.cdx

$$$$
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csChFnd80/08041714322D

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C17H22BrNO3

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Galanthamine hydrobromide

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Reminyl

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AChR
mAChRs

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Galanthamine hydrobromide.cdx

$$$$
Granisetron Hydrochloride.cdx
csChFnd80/08041714322D

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Kytril

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5-HT Receptor

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Granisetron Hydrochloride.cdx

$$$$
Dorzolamide HCL.cdx
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>  <Formula> (1,175)
C10H17ClN2O4S3

>  <MolWeight> (1,175)
360.90098

>  <Item Name> (1,175)
Dorzolamide HCL

>  <Catalog Number> (1,175)
S1375

>  <Synonyms> (1,175)
Trusopt, Cosopt

>  <Target> (1,175)
Carbonic Anhydrase

>  <Form> (1,175)
Hydrochloride

>  <URL> (1,175)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

>  <CAS Number> (1,175)
130693-82-2

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Dorzolamide HCL.cdx

$$$$
Mizoribine.cdx
csChFnd80/08041714322D

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M  END
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>  <Formula> (1,176)
C9H13N3O6

>  <MolWeight> (1,176)
259.21602

>  <Item Name> (1,176)
Mizoribine (Bredinin)

>  <Catalog Number> (1,176)
S1384

>  <Synonyms> (1,176)
HE 69

>  <Target> (1,176)
DNA/RNA Synthesis

>  <Form> (1,176)
Free Base

>  <URL> (1,176)
http://www.selleckchem.com/products/Mizoribine.html

>  <CAS Number> (1,176)
50924-49-7

>  <ALogP> (1,176)
-2.409

>  <HBA_Count> (1,176)
3

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3

>  <Name> (1,176)
Mizoribine.cdx

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,177)
1177

>  <Formula> (1,177)
C23H43N3O5

>  <MolWeight> (1,177)
441.60462

>  <Item Name> (1,177)
Perindopril Erbumine (Aceon)

>  <Catalog Number> (1,177)
S1506

>  <Synonyms> (1,177)
Perindopril, Coversyl

>  <Target> (1,177)
RAAS

>  <Form> (1,177)
t-Butylamine

>  <URL> (1,177)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

>  <CAS Number> (1,177)
107133-36-8

>  <ALogP> (1,177)
0.016

>  <HBA_Count> (1,177)
4

>  <HBD_Count> (1,177)
2

>  <Num_RotatableBonds> (1,177)
9

>  <Name> (1,177)
ACEON (perindopril erbumine).cdx

$$$$

csChFnd80/08041714322D

 47 52  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,178)
1178

>  <Formula> (1,178)
C28H38N12O6S

>  <MolWeight> (1,178)
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>  <Item Name> (1,178)
Abacavir sulfate

>  <Catalog Number> (1,178)
S3165

>  <Synonyms> (1,178)
N/A

>  <Target> (1,178)
Reverse Transcriptase

>  <Form> (1,178)
Sulfate

>  <URL> (1,178)
http://www.selleckchem.com/products/abacavir-sulfate.html

>  <CAS Number> (1,178)
188062-50-2

>  <ALogP> (1,178)
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6

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8

$$$$
Oxacillin sodium monohydrate.cdx
csChFnd80/08041714322D

 31 32  0  0  0  0  0  0  0  0999 V2000
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C6H13NO3S

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>  <Item Name> (1,186)
Fudosteine

>  <Catalog Number> (1,186)
S2129

>  <Synonyms> (1,186)
N/A

>  <Target> (1,186)
Others

>  <Form> (1,186)
Free Base

>  <URL> (1,186)
http://www.selleckchem.com/products/Fudosteine.html

>  <CAS Number> (1,186)
13189-98-5

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-3.373

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Fudosteine.cdx

$$$$
NEURONTIN (gabapentin).cdx
csChFnd80/08041714322D

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1187

>  <Formula> (1,187)
C9H17NO2

>  <MolWeight> (1,187)
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>  <Item Name> (1,187)
Gabapentin (Neurontin)

>  <Catalog Number> (1,187)
S2133

>  <Synonyms> (1,187)
Fanatrex, Gabarone, Neurontin

>  <Target> (1,187)
GABA Receptor

>  <Form> (1,187)
Free Base

>  <URL> (1,187)
http://www.selleckchem.com/products/Gabapentin(Neurontin).html

>  <CAS Number> (1,187)
60142-96-3

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NEURONTIN (gabapentin).cdx

$$$$
Neratinib.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,188)
1188

>  <Formula> (1,188)
C30H29ClN6O3

>  <MolWeight> (1,188)
557.04266

>  <Item Name> (1,188)
Neratinib (HKI-272)

>  <Catalog Number> (1,188)
S2150

>  <Synonyms> (1,188)
N/A

>  <Target> (1,188)
HER2, EGFR

>  <Form> (1,188)
Free Base

>  <URL> (1,188)
http://www.selleckchem.com/products/Neratinib(HKI-272).html

>  <CAS Number> (1,188)
698387-09-6

>  <ALogP> (1,188)
4.881

>  <HBA_Count> (1,188)
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>  <HBD_Count> (1,188)
2

>  <Num_RotatableBonds> (1,188)
11

>  <Name> (1,188)
Neratinib.cdx

$$$$
Donepezil HCl.cdx
csChFnd80/08041714322D

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1189

>  <Formula> (1,189)
C24H30ClNO3

>  <MolWeight> (1,189)
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>  <Item Name> (1,189)
Donepezil HCl (Aricept)

>  <Catalog Number> (1,189)
S2462

>  <Synonyms> (1,189)
N/A

>  <Target> (1,189)
AChR

>  <Form> (1,189)
Hydrochloride

>  <URL> (1,189)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

>  <CAS Number> (1,189)
120011-70-3

>  <ALogP> (1,189)
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Donepezil HCl.cdx

$$$$
Salbutamol sulfate.cdx
csChFnd80/08041714322D

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1190

>  <Formula> (1,190)
C13H23NO7S

>  <MolWeight> (1,190)
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>  <Item Name> (1,190)
Salbutamol sulfate (Albuterol)

>  <Catalog Number> (1,190)
S2507

>  <Synonyms> (1,190)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (1,190)
Adrenergic Receptor

>  <Form> (1,190)
Sulfate

>  <URL> (1,190)
http://www.selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

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51022-70-9

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Salbutamol sulfate.cdx

$$$$
Sulfadoxine.cdx
csChFnd80/08041714322D

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>  <CAS Number> (1,195)
1405-10-3

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Neomycin sulfate.cdx

$$$$
Calcium levofolinate.cdx
csChFnd80/08041714322D

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1196

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C20H21CaN7O7

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Calcium levofolinate (Calcium Folinate)

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S2588

>  <Synonyms> (1,196)
N/A

>  <Form> (1,196)
Calcium salt

>  <URL> (1,196)
http://www.selleckchem.com/products/calcium-levofolinate-calcium-folinate.html

>  <CAS Number> (1,196)
80433-71-2

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Calcium levofolinate.cdx

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,197)
1197

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C12H20ClN3O

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Procarbazine hydrochloride (Matulane)

>  <Catalog Number> (1,197)
S1995

>  <Synonyms> (1,197)
N/A

>  <Target> (1,197)
DNA/RNA

>  <Form> (1,197)
Hydrochloride

>  <URL> (1,197)
http://www.selleckchem.com/products/procarbazine-hydrochloride-matulane.html

>  <CAS Number> (1,197)
366-70-1

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Procarbazine Hydrochloride.cdx

$$$$
SULFAPYRIDINE (sulfapyridine).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,198)
1198

>  <Formula> (1,198)
C11H11N3O2S

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Sulfapyridine (Dagenan)

>  <Catalog Number> (1,198)
S1617

>  <Synonyms> (1,198)
Coccoclase, Eubasin, Eubasinum, Haptocil

>  <Target> (1,198)
Antifection

>  <Form> (1,198)
Free Base

>  <URL> (1,198)
http://www.selleckchem.com/products/Sulfapyridine(Dagenan).html

>  <CAS Number> (1,198)
144-83-2

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SULFAPYRIDINE (sulfapyridine).cdx

$$$$
Doxycycline Hydrochloride.cdx
csChFnd80/08041714322D

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1199

>  <Formula> (1,199)
C22H25ClN2O8

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>  <Item Name> (1,199)
Doxycycline HCl

>  <Catalog Number> (1,199)
S4005

>  <Synonyms> (1,199)
N/A

>  <Target> (1,199)
Others

>  <Form> (1,199)
hydrochloride

>  <URL> (1,199)
http://www.selleckchem.com/products/doxycycline-hcl.html

>  <CAS Number> (1,199)
10592-13-9

>  <ALogP> (1,199)
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Doxycycline Hydrochloride.cdx

$$$$
Pemirolast potassium.cdx
csChFnd80/08041714322D

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    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1914    2.2957    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,200)
1200

>  <Formula> (1,200)
C10H7KN6O

>  <MolWeight> (1,200)
266.30048

>  <Item Name> (1,200)
Pemirolast (BMY 26517) potassium

>  <Catalog Number> (1,200)
S4008

>  <Synonyms> (1,200)
TWT-8152

>  <Target> (1,200)
Histamine Receptor

>  <Form> (1,200)
Potassium

>  <URL> (1,200)
http://www.selleckchem.com/products/pemirolast-bmy-26517-potassium.html

>  <CAS Number> (1,200)
100299-08-9

>  <ALogP> (1,200)
-1.246

>  <HBA_Count> (1,200)
5

>  <HBD_Count> (1,200)
0

>  <Num_RotatableBonds> (1,200)
1

>  <Name> (1,200)
Pemirolast potassium.cdx

$$$$
netilmicin sulfate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,201)
1201

>  <Formula> (1,201)
C42H92N10O34S5

>  <MolWeight> (1,201)
1441.55148

>  <Item Name> (1,201)
Netilmicin Sulfate

>  <Catalog Number> (1,201)
S4052

>  <Synonyms> (1,201)
N/A

>  <Target> (1,201)
Antifection

>  <Form> (1,201)
Sulfate

>  <URL> (1,201)
http://www.selleckchem.com/products/netilmicin-sulfate.html

>  <CAS Number> (1,201)
7664-93-9

>  <ALogP> (1,201)
-10.844

>  <HBA_Count> (1,201)
8

>  <HBD_Count> (1,201)
14

>  <Num_RotatableBonds> (1,201)
16

>  <Name> (1,201)
netilmicin sulfate.cdx

$$$$
Hexamethonium bromide.cdx
csChFnd80/08041714322D

 16 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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M  END
>  <Mol_ID> (1,202)
1202

>  <Formula> (1,202)
C12H30Br2N2

>  <MolWeight> (1,202)
362.188

>  <Item Name> (1,202)
Hexamethonium Dibromide

>  <Catalog Number> (1,202)
S4069

>  <Synonyms> (1,202)
N/A

>  <Target> (1,202)
AChR

>  <Form> (1,202)
Dibromide

>  <URL> (1,202)
http://www.selleckchem.com/products/hexamethonium-bromide.html

>  <CAS Number> (1,202)
55-97-0

>  <ALogP> (1,202)
-5.532

>  <HBA_Count> (1,202)
0

>  <HBD_Count> (1,202)
0

>  <Num_RotatableBonds> (1,202)
7

>  <Name> (1,202)
Hexamethonium bromide.cdx

$$$$
Terbutaline sulfate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,203)
1203

>  <Formula> (1,203)
C24H40N2O10S

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Terbutaline Sulfate

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S4127

>  <Synonyms> (1,203)
N/A

>  <Target> (1,203)
Adrenergic Receptor

>  <Form> (1,203)
Sulfate

>  <URL> (1,203)
https://www.selleckchem.com/products/terbutaline-sulfate.html

>  <CAS Number> (1,203)
23031-32-5

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Terbutaline sulfate.cdx

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,204)
1204

>  <Formula> (1,204)
C20H28N4O4

>  <MolWeight> (1,204)
388.46072

>  <Item Name> (1,204)
Ilomastat (GM6001, Galardin)

>  <Catalog Number> (1,204)
S7157

>  <Synonyms> (1,204)
Galardin, Ilomastat

>  <Target> (1,204)
MMP

>  <Form> (1,204)
Free Base

>  <URL> (1,204)
https://www.selleckchem.com/products/gm6001.html

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142880-36-2

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GM6001 (galardin, ilomastat).cdx

$$$$
Ceftriaxone sodium trihydrate.cdx
csChFnd80/08041714322D

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A   39
3.5H2O
M  END
>  <Mol_ID> (1,205)
1205

>  <Formula> (1,205)
C18H16N8Na2O7RS3

>  <MolWeight> (1,205)
598.54358

>  <Item Name> (1,205)
Ceftriaxone Sodium Trihydrate

>  <Catalog Number> (1,205)
S4158

>  <Synonyms> (1,205)
N/A

>  <Target> (1,205)
Antifection

>  <Form> (1,205)
Free Base

>  <URL> (1,205)
http://www.selleckchem.com/products/ceftriaxone-sodium-trihydrate.html

>  <CAS Number> (1,205)
104376-79-6

>  <ALogP> (1,205)
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>  <Name> (1,205)
Ceftriaxone sodium trihydrate.cdx

$$$$
Chloroquine phosphate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,206)
1206

>  <Formula> (1,206)
C18H32ClN3O8P2

>  <MolWeight> (1,206)
515.862502

>  <Item Name> (1,206)
Chloroquine Phosphate

>  <Catalog Number> (1,206)
S4157

>  <Synonyms> (1,206)
N/A

>  <Target> (1,206)
Others

>  <Form> (1,206)
Diphosphate

>  <URL> (1,206)
http://www.selleckchem.com/products/chloroquine-phosphate.html

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50-63-5

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Chloroquine phosphate.cdx

$$$$
Capreomycin Sulfate.cdx
csChFnd80/08041714322D

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xH2SO4
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Capreomycin Sulfate.cdx

$$$$
Nefopam HCl.cdx
csChFnd80/08041714322D

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>  <Target> (1,208)
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Hydrochloride

>  <URL> (1,208)
http://www.selleckchem.com/products/nefopam-hcl.html

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Nefopam HCl.cdx

$$$$
Paromomycin Sulfate.cdx
csChFnd80/08041714322D

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Antifection

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>  <URL> (1,209)
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Paromomycin Sulfate.cdx

$$$$

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M  END
>  <Mol_ID> (1,210)
1210

>  <Formula> (1,210)
C26H24N6O4S

>  <MolWeight> (1,210)
516.57156

>  <Item Name> (1,210)
Proflavine Hemisulfate

>  <Catalog Number> (1,210)
S4236

>  <Synonyms> (1,210)
N/A

>  <Target> (1,210)
Antifection

>  <Form> (1,210)
Sulfate

>  <URL> (1,210)
http://www.selleckchem.com/products/proflavine-hemisulfate.html

>  <CAS Number> (1,210)
1811-28-5

>  <ALogP> (1,210)
3.113

>  <HBA_Count> (1,210)
2

>  <HBD_Count> (1,210)
4

>  <Num_RotatableBonds> (1,210)
0

$$$$
tetramisole hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,211)
1211

>  <Formula> (1,211)
C11H13ClN2S

>  <MolWeight> (1,211)
240.75232

>  <Item Name> (1,211)
Tetramisole HCl

>  <Catalog Number> (1,211)
S4094

>  <Synonyms> (1,211)
N/A

>  <Target> (1,211)
Antifection

>  <Form> (1,211)
Hydrochloride

>  <URL> (1,211)
http://www.selleckchem.com/products/tetramisole-hcl.html

>  <CAS Number> (1,211)
5086-74-8, 5036-02-2(free base)

>  <ALogP> (1,211)
2.672

>  <HBA_Count> (1,211)
1

>  <HBD_Count> (1,211)
0

>  <Num_RotatableBonds> (1,211)
1

>  <Name> (1,211)
tetramisole hydrochloride.cdx

$$$$
Fosbretabulin disodium (Combretastatin A-4 phosphate disodium, CA4P disodium).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,212)
1212

>  <Formula> (1,212)
C18H19Na2O8P

>  <MolWeight> (1,212)
440.291961

>  <Item Name> (1,212)
Fosbretabulin (Combretastatin A4 Phosphate,

>  <Catalog Number> (1,212)
S7204

>  <Synonyms> (1,212)
N/A

>  <Target> (1,212)
Microtubule Associated

>  <Form> (1,212)
Disodium salt

>  <URL> (1,212)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-

>  <CAS Number> (1,212)
168555-66-6

>  <ALogP> (1,212)
1.077

>  <HBA_Count> (1,212)
5

>  <HBD_Count> (1,212)
0

>  <Num_RotatableBonds> (1,212)
8

>  <Name> (1,212)
Fosbretabulin disodium (Combretastatin A-4 phosphate disodi

$$$$
Bardoxolone Methyl.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,213)
1213

>  <Formula> (1,213)
C32H43NO4

>  <MolWeight> (1,213)
505.68812

>  <Item Name> (1,213)
Bardoxolone Methyl

>  <Catalog Number> (1,213)
S8078

>  <Synonyms> (1,213)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (1,213)
I¦ÊB/IKK

>  <Form> (1,213)
Free Base

>  <URL> (1,213)
http://www.selleckchem.com/products/bardoxolone-methyl.html

>  <CAS Number> (1,213)
218600-53-4

>  <ALogP> (1,213)
5.798

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Bardoxolone Methyl.cdx

$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/08041714322D

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C9H16ClNO2

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Aceclidine Hydrochloride

>  <Catalog Number> (1,214)
S4301

>  <Synonyms> (1,214)
N/A

>  <Target> (1,214)
Others

>  <Form> (1,214)
Hydrochloride

>  <URL> (1,214)
http://www.selleckchem.com/products/atenolol.html

>  <CAS Number> (1,214)
56715-13-0

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Aceclidine Hydrochloride.cdx

$$$$
tolazamide.cdx
csChFnd80/08041714322D

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1215

>  <Formula> (1,215)
C14H21N3O3S

>  <MolWeight> (1,215)
311.39984

>  <Item Name> (1,215)
tolazamide

>  <Catalog Number> (1,215)
S4356

>  <Synonyms> (1,215)
N/A

>  <Target> (1,215)
Others

>  <Form> (1,215)
Free Base

>  <URL> (1,215)
http://www.selleckchem.com/products/tolazamide.html

>  <CAS Number> (1,215)
1156-19-0

>  <ALogP> (1,215)
2.094

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3

>  <Name> (1,215)
tolazamide.cdx

$$$$
Ebastine.cdx
csChFnd80/08041714322D

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1216

>  <Formula> (1,216)
C32H39NO2

>  <MolWeight> (1,216)
469.65756

>  <Item Name> (1,216)
Ebastine

>  <Catalog Number> (1,216)
S4262

>  <Synonyms> (1,216)
N/A

>  <Target> (1,216)
Others

>  <Form> (1,216)
Free Base

>  <URL> (1,216)
http://www.selleckchem.com/products/ebastine.html

>  <CAS Number> (1,216)
90729-43-4

>  <ALogP> (1,216)
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>  <Name> (1,216)
Ebastine.cdx

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/08041714322D

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M  END
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1217

>  <Formula> (1,217)
C22H31Cl2N7O5

>  <MolWeight> (1,217)
544.43144

>  <Item Name> (1,217)
Puromycin 2HCl

>  <Catalog Number> (1,217)
S7417

>  <Synonyms> (1,217)
N/A

>  <Target> (1,217)
Antifection

>  <Form> (1,217)
Dihydrochloride

>  <URL> (1,217)
http://www.selleckchem.com/products/Puromycin-2HCl.html

>  <CAS Number> (1,217)
58-58-2

>  <ALogP> (1,217)
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>  <Name> (1,217)
Puromycin dihydrochloride.cdx

$$$$
Micafungin sodium.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,218)
1218

>  <Formula> (1,218)
C56H70N9NaO23S

>  <MolWeight> (1,218)
1292.25627

>  <Item Name> (1,218)
Micafungin Sodium

>  <Catalog Number> (1,218)
S4287

>  <Synonyms> (1,218)
FK463 Sodium

>  <Target> (1,218)
Antifection

>  <Form> (1,218)
Sodium Salt

>  <URL> (1,218)
http://www.selleckchem.com/products/micafungin-sodium.html

>  <CAS Number> (1,218)
208538-73-2

>  <ALogP> (1,218)
-2.974

>  <HBA_Count> (1,218)
13

>  <HBD_Count> (1,218)
15

>  <Num_RotatableBonds> (1,218)
19

>  <Name> (1,218)
Micafungin sodium.cdx

$$$$
Amifostine .cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,219)
1219

>  <Formula> (1,219)
C5H21N2O6PS

>  <MolWeight> (1,219)
268.268801

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Amifostine

>  <Catalog Number> (1,219)
S4298

>  <Synonyms> (1,219)
N/A

>  <Target> (1,219)
Others

>  <Form> (1,219)
Trihydrate

>  <URL> (1,219)
http://www.selleckchem.com/products/amifostine.html

>  <CAS Number> (1,219)
112901-68-5

>  <ALogP> (1,219)
-1.471

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0

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2

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7

>  <Name> (1,219)
Amifostine .cdx

$$$$
Biapenem.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,220)
1220

>  <Formula> (1,220)
C15H18N4O4S

>  <MolWeight> (1,220)
350.39282

>  <Item Name> (1,220)
Biapenem

>  <Catalog Number> (1,220)
S1370

>  <Synonyms> (1,220)
L-627, LJC10627

>  <Target> (1,220)
Antifection

>  <Form> (1,220)
Free Base

>  <URL> (1,220)
http://www.selleckchem.com/products/Biapenem.html

>  <CAS Number> (1,220)
120410-24-4

>  <ALogP> (1,220)
-2.248

>  <HBA_Count> (1,220)
2

>  <HBD_Count> (1,220)
1

>  <Num_RotatableBonds> (1,220)
4

>  <Name> (1,220)
Biapenem.cdx

$$$$
Daptomycin.cdx
csChFnd80/08041714322D

115118  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,221)
1221

>  <Formula> (1,221)
C72H101N17O26

>  <MolWeight> (1,221)
1620.67064

>  <Item Name> (1,221)
Daptomycin

>  <Catalog Number> (1,221)
S1373

>  <Synonyms> (1,221)
LY146032

>  <Target> (1,221)
Others

>  <Form> (1,221)
Free Base

>  <URL> (1,221)
http://www.selleckchem.com/products/Daptomycin.html

>  <CAS Number> (1,221)
103060-53-3

>  <ALogP> (1,221)
-7.895

>  <HBA_Count> (1,221)
21

>  <HBD_Count> (1,221)
18

>  <Num_RotatableBonds> (1,221)
35

>  <Name> (1,221)
Daptomycin.cdx

$$$$
Lomitapide.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,222)
1222

>  <Formula> (1,222)
C39H37F6N3O2

>  <MolWeight> (1,222)
693.7203992

>  <Item Name> (1,222)
Lomitapide

>  <Catalog Number> (1,222)
S7635

>  <Synonyms> (1,222)
N/A

>  <Target> (1,222)
Others

>  <Form> (1,222)
Free Base

>  <URL> (1,222)
http://www.selleckchem.com/products/lomitapide.html

>  <CAS Number> (1,222)
182431-12-5

>  <ALogP> (1,222)
7.79

>  <HBA_Count> (1,222)
2

>  <HBD_Count> (1,222)
2

>  <Num_RotatableBonds> (1,222)
12

>  <Name> (1,222)
Lomitapide.cdx

$$$$
Heparin sodium.cdx
csChFnd80/08041714322D

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A   16
R
A   42
R
A   84
*
A   85
*
M  END
>  <Mol_ID> (1,223)
1223

>  <Formula> (1,223)
C33H47N3O39R4S6-8

>  <MolWeight> (1,223)
1302.11298

>  <Item Name> (1,223)
Heparin sodium

>  <Catalog Number> (1,223)
S1346

>  <Synonyms> (1,223)
N/A

>  <Target> (1,223)
Others

>  <Form> (1,223)
Sodium salt

>  <URL> (1,223)
http://www.selleckchem.com/products/Heparin-sodium.html

>  <CAS Number> (1,223)
9041-08-1

>  <ALogP> (1,223)
-22.565

>  <HBA_Count> (1,223)
13

>  <HBD_Count> (1,223)
7

>  <Num_RotatableBonds> (1,223)
27

>  <Name> (1,223)
Heparin sodium.cdx

$$$$
Nedaplatin.cdx
csChFnd80/08041714322D

  8  6  0  0  0  0  0  0  0  0999 V2000
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A    7
;H3N
A    8
;H3N
M  END
>  <Mol_ID> (1,224)
1224

>  <Formula> (1,224)
C2H2O3PtR2

>  <MolWeight> (1,224)
269.11348

>  <Item Name> (1,224)
Nedaplatin

>  <Catalog Number> (1,224)
S1826

>  <Synonyms> (1,224)
N/A

>  <Target> (1,224)
DNA/RNA Synthesis

>  <Form> (1,224)
Free Base

>  <URL> (1,224)
http://www.selleckchem.com/products/nedaplatin-aqupla.html

>  <CAS Number> (1,224)
95734-82-0

>  <ALogP> (1,224)
1.142

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3

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0

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0

>  <Name> (1,224)
Nedaplatin.cdx

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/08041714322D

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csChFnd80/08041714322D

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M  END
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Salirasib

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Rho

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>  <URL> (1,226)
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Salirasib.cdx

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/08041714322D

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M  END
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LY-231514 Disodium Hydrate

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DHFR

>  <Form> (1,227)
Disodium Hydrat

>  <URL> (1,227)
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357166-30-4

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Pemetrexed disodium hydrate.cdx

$$$$
PF-00080665.cdx
csChFnd80/08041714322D

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>  <Formula> (1,228)
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N/A

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CDK

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>  <URL> (1,228)
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PF-00080665.cdx

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/08041714322D

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>  <Catalog Number> (1,233)
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>  <Synonyms> (1,233)
N/A
N/A
N/A

>  <Target> (1,233)
DNA/RNA Synthesis

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Free Base

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Mitomycin C.cdx

$$$$
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csChFnd80/08041714322D

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Radotinib

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IY-5511

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Bcr-Abl

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Radotinib (IY-5511).cdx

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csChFnd80/08041714322D

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ROCK

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887375-67-9

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$$$$
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csChFnd80/08041714322D

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csChFnd80/08041714322D

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Tamoxifen

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10540-29-1

>  <Target> (1,237)
Estrogen/progestogen Receptor

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Free Base

>  <URL> (1,237)
http://www.selleckchem.com/products/Nolvadex.html

>  <CAS Number> (1,237)
ICI 46474

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Nolvadex (Tamoxifen Citrate).cdx

$$$$
Pimavanserin (ACP-103).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,238)
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Pimavanserin

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ACP-103

>  <Target> (1,238)
5-HT Receptor

>  <Form> (1,238)
Tartrate

>  <URL> (1,238)
http://www.selleckchem.com/products/pimavanserin.html

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706782-28-7

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Pimavanserin (ACP-103).cdx

$$$$
GSK2141795.cdx
csChFnd80/08041714322D

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Akt

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csChFnd80/08041714322D

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JAK

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maleate

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Oclacitinib maleate.cdx

$$$$
Bitopertin (RG1678; RO-4917838).cdx
csChFnd80/08041714322D

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GlyT

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$$$$
CB1954.cdx
csChFnd80/08041714322D

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S1P Receptor

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$$$$
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csChFnd80/08041714322D

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csChFnd80/08041714322D

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csChFnd80/08041714322D

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Cefotaxime sodium

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N/A

>  <Target> (1,248)
Antifection

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Sodium Salt

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64485-93-4

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$$$$
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csChFnd80/08041714322D

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C17H15ClO4

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NSC 281318, Trilipix, FNF acid

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Free Base

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42017-89-0

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$$$$
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C16H14O3

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Fenbufen

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Lederfen, CL-82204

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COX

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Free Base

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Fenbufen.cdx

$$$$
Dihydrostreptomycin sulfate.cdx
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Dihydrostreptomycin sulfate

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N/A

>  <Target> (1,251)
Antifection

>  <Form> (1,251)
1.5Sulfate

>  <URL> (1,251)
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csChFnd80/08041714322D

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C6H12O6

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i-Inositol

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myo-inositol

>  <Target> (1,252)
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Free Base

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i-Inositol.cdx

$$$$
Furazolidone.cdx
csChFnd80/08041714322D

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>  <Formula> (1,253)
C8H7N3O5

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225.15828

>  <Item Name> (1,253)
Furazolidone

>  <Catalog Number> (1,253)
S4528

>  <Synonyms> (1,253)
N/A

>  <Target> (1,253)
Others

>  <Form> (1,253)
Free Base

>  <URL> (1,253)
http://www.selleckchem.com/products/furazolidone.html

>  <CAS Number> (1,253)
67-45-8

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Furazolidone.cdx

$$$$
Citric acid trilithium salt tetrahydrate.cdx
csChFnd80/08041714322D

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1254

>  <Formula> (1,254)
C6H13Li3O11

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Citric acid trilithium salt tetrahydrate

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S4519

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Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (1,254)
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>  <Form> (1,254)
Free Base

>  <URL> (1,254)
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6080-58-6

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Citric acid trilithium salt tetrahydrate.cdx

$$$$
Ethylparaben.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,255)
1255

>  <Formula> (1,255)
C9H10O3

>  <MolWeight> (1,255)
166.1739

>  <Item Name> (1,255)
Ethylparaben

>  <Catalog Number> (1,255)
S4525

>  <Synonyms> (1,255)
Ethyl parahydroxybenzoate, Ethyl 4-hydroxybenzoate

>  <Target> (1,255)
Antifection

>  <Form> (1,255)
Free Base

>  <URL> (1,255)
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120-47-8

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Ethylparaben.cdx

$$$$
Iopamidol.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,256)
1256

>  <Formula> (1,256)
C17H22I3N3O8

>  <MolWeight> (1,256)
777.08529

>  <Item Name> (1,256)
Iopamidol

>  <Catalog Number> (1,256)
S4532

>  <Synonyms> (1,256)
Iopamiro, Isovue, Iopamiron, Niopam, Solutrast

>  <Target> (1,256)
Others

>  <Form> (1,256)
Free Base

>  <URL> (1,256)
http://www.selleckchem.com/products/iopamidol.html

>  <CAS Number> (1,256)
60166-93-0

>  <ALogP> (1,256)
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Iopamidol.cdx

$$$$
Nitrofurantoin.cdx
csChFnd80/08041714322D

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C8H6N4O5

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>  <Item Name> (1,257)
Nitrofurantoin

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S4536

>  <Synonyms> (1,257)
Macrodantin, Furadantine, Furadonine

>  <Target> (1,257)
Antifection

>  <Form> (1,257)
Free Base

>  <URL> (1,257)
http://www.selleckchem.com/products/nitrofurantoin.html

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67-20-9

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Nitrofurantoin.cdx

$$$$
Dehydroacetic acid.cdx
csChFnd80/08041714322D

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C8H8O4

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Dehydroacetic acid

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S4522

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Biocide 470F, Methylacetopyronone

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Antifection

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Free Base

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520-45-6

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Dehydroacetic acid.cdx

$$$$
DEET.cdx
csChFnd80/08041714322D

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DEET

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S4521

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N,N-Diethyl-meta-toluamide, diethyltoluamide

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Antifection

>  <Form> (1,259)
Free Base

>  <URL> (1,259)
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134-62-3

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DEET.cdx

$$$$
Acetylleucine.cdx
csChFnd80/08041714322D

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C8H15NO3

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S4514

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N-acetyl-L-leucine

>  <Target> (1,260)
Others

>  <Form> (1,260)
Free Base

>  <URL> (1,260)
http://www.selleckchem.com/products/acetylleucine.html

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99-15-0

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Acetylleucine.cdx

$$$$
Aceglutamide.cdx
csChFnd80/08041714322D

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>  <Formula> (1,261)
C7H12N2O4

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Aceglutamide

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¦Á-N-Acetyl-L-glutamine, N2-Acetylglutamine

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Free Base

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2490-97-3

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Aceglutamide.cdx

$$$$
Bucetin.cdx
csChFnd80/08041714322D

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>  <Formula> (1,262)
C12H17NO3

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Bucetin

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N/A

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Free Base

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Bucetin.cdx

$$$$
Bithionol.cdx
csChFnd80/08041714322D

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C12H6Cl4O2S

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Bithionol

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Actamer

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cAMP

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Bithionol.cdx

$$$$
Resorcinol.cdx
csChFnd80/08041714322D

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  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,264)
1264

>  <Formula> (1,264)
C6H6O2

>  <MolWeight> (1,264)
110.11064

>  <Item Name> (1,264)
Resorcinol

>  <Catalog Number> (1,264)
S4579

>  <Synonyms> (1,264)
m-dihydroxybenzene, 3-hydroxyphenol

>  <Target> (1,264)
Antifection

>  <Form> (1,264)
Free Base

>  <URL> (1,264)
http://www.selleckchem.com/products/resorcinol.html

>  <CAS Number> (1,264)
108-46-3

>  <ALogP> (1,264)
1.346

>  <HBA_Count> (1,264)
0

>  <HBD_Count> (1,264)
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>  <Name> (1,264)
Resorcinol.cdx

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,265)
1265

>  <Formula> (1,265)
CH7ClN4

>  <MolWeight> (1,265)
110.54608

>  <Item Name> (1,265)
Aminoguanidine (hydrochloride)

>  <Catalog Number> (1,265)
S4548

>  <Synonyms> (1,265)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (1,265)
Others

>  <Form> (1,265)
hydrochloride

>  <URL> (1,265)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

>  <CAS Number> (1,265)
1937-19-5

>  <ALogP> (1,265)
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>  <HBD_Count> (1,265)
3

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>  <Name> (1,265)
Aminoguanidine (hydrochloride).cdx

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,266)
1266

>  <Formula> (1,266)
C16H29N3O8

>  <MolWeight> (1,266)
391.41676

>  <Item Name> (1,266)
Diethylcarbamazine (citrate)

>  <Catalog Number> (1,266)
S4564

>  <Synonyms> (1,266)
N/A

>  <Target> (1,266)
Antifection

>  <Form> (1,266)
Free Base

>  <URL> (1,266)
http://www.selleckchem.com/products/diethylcarbamazine-citrate.html

>  <CAS Number> (1,266)
1642-54-2

>  <ALogP> (1,266)
-3.918

>  <HBA_Count> (1,266)
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>  <HBD_Count> (1,266)
0

>  <Num_RotatableBonds> (1,266)
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>  <Name> (1,266)
Diethylcarbamazine (citrate).cdx

$$$$
Danthron.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,267)
1267

>  <Formula> (1,267)
C14H8O4

>  <MolWeight> (1,267)
240.21092

>  <Item Name> (1,267)
Danthron

>  <Catalog Number> (1,267)
S4561

>  <Synonyms> (1,267)
chrysazin, Antrapurol

>  <Target> (1,267)
Others

>  <Form> (1,267)
Free Base

>  <URL> (1,267)
http://www.selleckchem.com/products/danthron.html

>  <CAS Number> (1,267)
117-10-2

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>  <HBD_Count> (1,267)
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>  <Name> (1,267)
Danthron.cdx

$$$$
Trihexyphenidyl (hydrochloride).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,268)
1268

>  <Formula> (1,268)
C20H32ClNO

>  <MolWeight> (1,268)
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>  <Item Name> (1,268)
Trihexyphenidyl hydrochloride

>  <Catalog Number> (1,268)
S4542

>  <Synonyms> (1,268)
Benzhexol hydrochloride, Artane hydrochloride

>  <Target> (1,268)
AChR

>  <Form> (1,268)
hydrochloride

>  <URL> (1,268)
http://www.selleckchem.com/products/trihexyphenidyl-hydrochloride.html

>  <CAS Number> (1,268)
52-49-3

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>  <HBD_Count> (1,268)
0

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>  <Name> (1,268)
Trihexyphenidyl (hydrochloride).cdx

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,269)
1269

>  <Formula> (1,269)
C14H24Cl2N2O3

>  <MolWeight> (1,269)
339.25796

>  <Item Name> (1,269)
Trimetazidine dihydrochloride

>  <Catalog Number> (1,269)
S4543

>  <Synonyms> (1,269)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (1,269)
Others

>  <Form> (1,269)
Dihydrochloride

>  <URL> (1,269)
http://www.selleckchem.com/products/trimetazidine-dihydrochloride.html

>  <CAS Number> (1,269)
13171-25-0

>  <ALogP> (1,269)
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Trimetazidine (dihydrochloride).cdx

$$$$
Pantoprazole sodium.cdx
csChFnd80/08041714322D

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   16.1700    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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M  END
>  <Mol_ID> (1,270)
1270

>  <Formula> (1,270)
C16H14F2N3NaO4S

>  <MolWeight> (1,270)
405.3516364

>  <Item Name> (1,270)
Pantoprazole sodium

>  <Catalog Number> (1,270)
S4538

>  <Synonyms> (1,270)
SKF96022 sodium, BY-1023 sodium

>  <Target> (1,270)
Proton Pump

>  <Form> (1,270)
Free Base

>  <URL> (1,270)
http://www.selleckchem.com/products/pantoprazole-sodium.html

>  <CAS Number> (1,270)
138786-67-1

>  <ALogP> (1,270)
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>  <HBD_Count> (1,270)
0

>  <Num_RotatableBonds> (1,270)
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>  <Name> (1,270)
Pantoprazole sodium.cdx

$$$$
Salicylic acid.cdx
csChFnd80/08041714322D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (1,271)
1271

>  <Formula> (1,271)
C7H6O3

>  <MolWeight> (1,271)
138.12074

>  <Item Name> (1,271)
Salicylic acid

>  <Catalog Number> (1,271)
S4539

>  <Synonyms> (1,271)
2-Hydroxybenzoic acid

>  <Target> (1,271)
COX

>  <Form> (1,271)
Free Base

>  <URL> (1,271)
http://www.selleckchem.com/products/salicylic-acid.html

>  <CAS Number> (1,271)
69-72-7

>  <ALogP> (1,271)
1.217

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1

>  <HBD_Count> (1,271)
1

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1

>  <Name> (1,271)
Salicylic acid.cdx

$$$$
Methylene Blue.cdx
csChFnd80/08041714322D

 21 22  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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M  END
>  <Mol_ID> (1,272)
1272

>  <Formula> (1,272)
C16H18ClN3S

>  <MolWeight> (1,272)
319.85222

>  <Item Name> (1,272)
Methylene Blue

>  <Catalog Number> (1,272)
S4535

>  <Synonyms> (1,272)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (1,272)
Others

>  <Form> (1,272)
Free Base

>  <URL> (1,272)
http://www.selleckchem.com/products/methylene-blue.html

>  <CAS Number> (1,272)
61-73-4

>  <ALogP> (1,272)
0.369

>  <HBA_Count> (1,272)
1

>  <HBD_Count> (1,272)
0

>  <Num_RotatableBonds> (1,272)
1

>  <Name> (1,272)
Methylene Blue.cdx

$$$$
Idramantone.cdx
csChFnd80/08041714322D

 12 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,273)
1273

>  <Formula> (1,273)
C10H14O2

>  <MolWeight> (1,273)
166.21696

>  <Item Name> (1,273)
Idramantone

>  <Catalog Number> (1,273)
S4529

>  <Synonyms> (1,273)
Kemantane, 5-Hydroxy-2-adamantanone

>  <Target> (1,273)
Immunology & Inflammation related

>  <Form> (1,273)
Free Base

>  <URL> (1,273)
http://www.selleckchem.com/products/idramantone.html

>  <CAS Number> (1,273)
20098-14-0

>  <ALogP> (1,273)
0.783

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1

>  <HBD_Count> (1,273)
0

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0

>  <Name> (1,273)
Idramantone.cdx

$$$$
Eprodisate (disodium).cdx
csChFnd80/08041714322D

 13 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,274)
1274

>  <Formula> (1,274)
C3H6Na2O6S2

>  <MolWeight> (1,274)
248.18568

>  <Item Name> (1,274)
Eprodisate (disodium)

>  <Catalog Number> (1,274)
S4567

>  <Synonyms> (1,274)
NC-503

>  <Target> (1,274)
Others

>  <Form> (1,274)
disodium salt

>  <URL> (1,274)
http://www.selleckchem.com/products/eprodisate-disodium.html

>  <CAS Number> (1,274)
36589-58-9

>  <ALogP> (1,274)
-5.437

>  <HBA_Count> (1,274)
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>  <HBD_Count> (1,274)
0

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>  <Name> (1,274)
Eprodisate (disodium).cdx

$$$$
Carsalam.cdx
csChFnd80/08041714322D

 12 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,275)
1275

>  <Formula> (1,275)
C8H5NO3

>  <MolWeight> (1,275)
163.1302

>  <Item Name> (1,275)
Carsalam

>  <Catalog Number> (1,275)
S4555

>  <Synonyms> (1,275)
Carbonylsalicylamide

>  <Target> (1,275)
Antifection

>  <Form> (1,275)
Free Base

>  <URL> (1,275)
http://www.selleckchem.com/products/carsalam.html

>  <CAS Number> (1,275)
2037-95-8

>  <ALogP> (1,275)
1.212

>  <HBA_Count> (1,275)
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>  <HBD_Count> (1,275)
1

>  <Num_RotatableBonds> (1,275)
0

>  <Name> (1,275)
Carsalam.cdx

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/08041714322D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
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>  <Formula> (1,276)
C12H18O2

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194.27012

>  <Item Name> (1,276)
Hexylresorcinol

>  <Catalog Number> (1,276)
S4571

>  <Synonyms> (1,276)
4-Hexylresorcinol

>  <Target> (1,276)
Tyrosinase

>  <Form> (1,276)
Free Base

>  <URL> (1,276)
http://www.selleckchem.com/products/hexylresorcinol.html

>  <CAS Number> (1,276)
136-77-6

>  <ALogP> (1,276)
4.113

>  <HBA_Count> (1,276)
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>  <HBD_Count> (1,276)
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S4571 Hexylresorcinol.cdx

$$$$
S4569 Fluphenazine (dihydrochloride).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,277)
1277

>  <Formula> (1,277)
C22H28Cl2F3N3OS

>  <MolWeight> (1,277)
510.4434296

>  <Item Name> (1,277)
Fluphenazine (dihydrochloride)

>  <Catalog Number> (1,277)
S4569

>  <Synonyms> (1,277)
Prolixin

>  <Target> (1,277)
Dopamine Receptor

>  <Form> (1,277)
dihydrochloride

>  <URL> (1,277)
http://www.selleckchem.com/products/fluphenazine-dihydrochloride.html

>  <CAS Number> (1,277)
146-56-5

>  <ALogP> (1,277)
5.199

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0

>  <HBD_Count> (1,277)
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>  <Name> (1,277)
S4569 Fluphenazine (dihydrochloride).cdx

$$$$
S4566 DL-Panthenol.cdx
csChFnd80/08041714322D

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>  <Formula> (1,278)
C9H19NO4

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>  <Item Name> (1,278)
DL-Panthenol

>  <Catalog Number> (1,278)
S4566

>  <Synonyms> (1,278)
DL-Pantothenol, DL-Pantothenyl alcohol

>  <Target> (1,278)
Others

>  <Form> (1,278)
Free Base

>  <URL> (1,278)
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
csChFnd80/08041714322D

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>  <Formula> (1,279)
C9H5I2NO

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Diiodohydroxyquinoline

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Iodoquinol

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>  <Form> (1,279)
Free Base

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

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83-73-8

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>  <Name> (1,279)
S4565 Diiodohydroxyquinoline.cdx

$$$$
S4559 Cloxiquine.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,280)
1280

>  <Formula> (1,280)
C9H6ClNO

>  <MolWeight> (1,280)
179.60304

>  <Item Name> (1,280)
Cloxiquine

>  <Catalog Number> (1,280)
S4559

>  <Synonyms> (1,280)
5-Chloro-8-quinolinol, Dermofungin|

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Antifection

>  <Form> (1,280)
Free Base

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

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130-16-5

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S4559 Cloxiquine.cdx

$$$$
S4558 Citiolone.cdx
csChFnd80/08041714322D

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1281

>  <Formula> (1,281)
C6H9NO2S

>  <MolWeight> (1,281)
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>  <Item Name> (1,281)
Citiolone

>  <Catalog Number> (1,281)
S4558

>  <Synonyms> (1,281)
N/A

>  <Target> (1,281)
Others

>  <Form> (1,281)
Free Base

>  <URL> (1,281)
http://www.selleckchem.com/products/citiolone.html

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1195-16-0

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S4558 Citiolone.cdx

$$$$
S4556 Carzenide.cdx
csChFnd80/08041714322D

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>  <Formula> (1,282)
C7H7NO4S

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>  <Item Name> (1,282)
Carzenide

>  <Catalog Number> (1,282)
S4556

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4-Sulfamoylbenzoic acid

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Free Base

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

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138-41-0

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S4556 Carzenide.cdx

$$$$
S4553 Bronopol.cdx
csChFnd80/08041714322D

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M  END
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>  <MolWeight> (1,283)
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>  <Item Name> (1,283)
Bronopol

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>  <Synonyms> (1,283)
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>  <Target> (1,283)
Antifection

>  <Form> (1,283)
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>  <URL> (1,283)
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>  <CAS Number> (1,283)
52-51-7

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S4553 Bronopol.cdx

$$$$
S4549 Antimonyl (potassium tartrate trihydrate).cdx
csChFnd80/08041714322D

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M  END
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>  <Formula> (1,284)
C8H10K2O15Sb2

>  <MolWeight> (1,284)
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>  <Item Name> (1,284)
Antimonyl (potassium tartrate trihydrate)

>  <Catalog Number> (1,284)
S4549

>  <Synonyms> (1,284)
Tartar emetic

>  <Target> (1,284)
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>  <Form> (1,284)
Free Base

>  <URL> (1,284)
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28300-74-5

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S4549 Antimonyl (potassium tartrate trihydrate).cdx

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/08041714322D

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>  <Formula> (1,285)
C10H16O

>  <MolWeight> (1,285)
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>  <Item Name> (1,285)
(+)-Camphor

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S4516

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N/A

>  <Target> (1,285)
TRPV

>  <Form> (1,285)
Free Base

>  <URL> (1,285)
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S4516 (+)-Camphor.cdx

$$$$
S4594 Cephalothin.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,286)
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>  <Formula> (1,286)
C16H15N2NaO6S2

>  <MolWeight> (1,286)
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>  <Item Name> (1,286)
Cephalothin

>  <Catalog Number> (1,286)
S4594

>  <Synonyms> (1,286)
Cefalotin

>  <Target> (1,286)
Antifection

>  <Form> (1,286)
Free Base

>  <URL> (1,286)
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>  <CAS Number> (1,286)
58-71-9

>  <ALogP> (1,286)
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>  <Name> (1,286)
S4594 Cephalothin.cdx

$$$$
S4593 Chlormadinone acetate.cdx
csChFnd80/08041714322D

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1287

>  <Formula> (1,287)
C23H29ClO4

>  <MolWeight> (1,287)
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>  <Item Name> (1,287)
Chlormadinone acetate

>  <Catalog Number> (1,287)
S4593

>  <Synonyms> (1,287)
Gestafortin

>  <Target> (1,287)
Estrogen/progestogen 

>  <Form> (1,287)
Free Base

>  <URL> (1,287)
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>  <CAS Number> (1,287)
302-22-7

>  <ALogP> (1,287)
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>  <Name> (1,287)
S4593 Chlormadinone acetate.cdx

$$$$
Tyloxapol.cdx
csChFnd80/08041714322D

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 56 59  1  0  0  0  0
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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
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C51H80O6R5

>  <MolWeight> (1,288)
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Tyloxapol

>  <Catalog Number> (1,288)
S4578

>  <Synonyms> (1,288)
Triton WR1339

>  <Target> (1,288)
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>  <Form> (1,288)
Free Base

>  <URL> (1,288)
http://www.selleckchem.com/products/tyloxapol.html

>  <CAS Number> (1,288)
25301-02-4

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>  <HBD_Count> (1,288)
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>  <Name> (1,288)
Tyloxapol.cdx

$$$$
Halothane.cdx
csChFnd80/08041714322D

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>  <Formula> (1,289)
C2HBrClF3

>  <MolWeight> (1,289)
197.3815496

>  <Item Name> (1,289)
Halothane

>  <Catalog Number> (1,289)
S4570

>  <Synonyms> (1,289)
Narcotane

>  <Target> (1,289)
Others

>  <Form> (1,289)
Free Base

>  <URL> (1,289)
http://www.selleckchem.com/products/halothane.html

>  <CAS Number> (1,289)
151-67-7

>  <ALogP> (1,289)
2.509

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0

>  <HBD_Count> (1,289)
0

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>  <Name> (1,289)
Halothane.cdx

$$$$
Terpin (hydrate).cdx
csChFnd80/08041714322D

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1290

>  <Formula> (1,290)
C10H22O3

>  <MolWeight> (1,290)
190.27988

>  <Item Name> (1,290)
Terpin (hydrate)

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S4577

>  <Synonyms> (1,290)
N/A

>  <Target> (1,290)
Others

>  <Form> (1,290)
hydrate

>  <URL> (1,290)
http://www.selleckchem.com/products/terpin-hydrate.html

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2451-01-6

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1.174

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Terpin (hydrate).cdx

$$$$
Triacetin.cdx
csChFnd80/08041714322D

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1291

>  <Formula> (1,291)
C9H14O6

>  <MolWeight> (1,291)
218.20386

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Triacetin

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S4581

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Glycerol triacetate, Glyceryl triacetate, Glycerin triacetate, 1,2,3-Triacetoxypropane

>  <Target> (1,291)
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>  <Form> (1,291)
Free Base

>  <URL> (1,291)
http://www.selleckchem.com/products/triacetin.html

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102-76-1

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0

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Triacetin.cdx

$$$$
Xylitol.cdx
csChFnd80/08041714322D

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1292

>  <Formula> (1,292)
C5H12O5

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Xylitol

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S4546

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Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (1,292)
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>  <Form> (1,292)
Free Base

>  <URL> (1,292)
http://www.selleckchem.com/products/xylitol.html

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87-99-0

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>  <Name> (1,292)
Xylitol.cdx

$$$$
Urethane.cdx
csChFnd80/08041714322D

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1293

>  <Formula> (1,293)
C3H7NO2

>  <MolWeight> (1,293)
89.09318

>  <Item Name> (1,293)
Urethane

>  <Catalog Number> (1,293)
S4544

>  <Synonyms> (1,293)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (1,293)
Others

>  <Form> (1,293)
Free Base

>  <URL> (1,293)
http://www.selleckchem.com/products/urethane.html

>  <CAS Number> (1,293)
51-79-6

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0.159

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2

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1

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>  <Name> (1,293)
Urethane.cdx

$$$$
S4600 Benzyl alcohol.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,294)
1294

>  <Formula> (1,294)
C7H8O

>  <MolWeight> (1,294)
108.13782

>  <Item Name> (1,294)
Benzyl alcohol

>  <Catalog Number> (1,294)
S4600

>  <Synonyms> (1,294)
Phenylmethanol, Benzenemethanol, Phenylcarbinol, Benzoyl alcohol

>  <Target> (1,294)
Others

>  <Form> (1,294)
Free Base

>  <URL> (1,294)
http://www.selleckchem.com/products/benzyl-alcohol.html

>  <CAS Number> (1,294)
100-51-6

>  <ALogP> (1,294)
1.225

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0

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1

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1

>  <Name> (1,294)
S4600 Benzyl alcohol.cdx

$$$$
S4599 Benzyl benzoate.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,295)
1295

>  <Formula> (1,295)
C14H12O2

>  <MolWeight> (1,295)
212.24388

>  <Item Name> (1,295)
Benzyl benzoate

>  <Catalog Number> (1,295)
S4599

>  <Synonyms> (1,295)
Ascabiol, Novoscabin, Scabitox, Benzoic acid benzyl ester

>  <Target> (1,295)
Others

>  <Form> (1,295)
Free Base

>  <URL> (1,295)
http://www.selleckchem.com/products/benzyl-benzoate.html

>  <CAS Number> (1,295)
120-51-4

>  <ALogP> (1,295)
3.268

>  <HBA_Count> (1,295)
2

>  <HBD_Count> (1,295)
0

>  <Num_RotatableBonds> (1,295)
4

>  <Name> (1,295)
S4599 Benzyl benzoate.cdx

$$$$
S4597 Lercanidipine (hydrochloride).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,296)
1296

>  <Formula> (1,296)
C36H42ClN3O6

>  <MolWeight> (1,296)
648.18818

>  <Item Name> (1,296)
Lercanidipine (hydrochloride)

>  <Catalog Number> (1,296)
S4597

>  <Synonyms> (1,296)
Zanidip (hydrochloride), Masnidipine (hydrochloride)

>  <Target> (1,296)
Calcium Channel

>  <Form> (1,296)
hydrochloride

>  <URL> (1,296)
http://www.selleckchem.com/products/lercanidipine-hydrochloride.html

>  <CAS Number> (1,296)
132866-11-6

>  <ALogP> (1,296)
6.514

>  <HBA_Count> (1,296)
4

>  <HBD_Count> (1,296)
1

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14

>  <Name> (1,296)
S4597 Lercanidipine (hydrochloride).cdx

$$$$
S4596 Cefixime.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,297)
1297

>  <Formula> (1,297)
C16H15N5O7S2

>  <MolWeight> (1,297)
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>  <Item Name> (1,297)
Cefixime

>  <Catalog Number> (1,297)
S4596

>  <Synonyms> (1,297)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (1,297)
Antifection

>  <Form> (1,297)
Free Base

>  <URL> (1,297)
http://www.selleckchem.com/products/cefixime.html

>  <CAS Number> (1,297)
79350-37-1

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>  <Name> (1,297)
S4596 Cefixime.cdx

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,298)
1298

>  <Formula> (1,298)
C14H13N8NaO4S3

>  <MolWeight> (1,298)
476.48899

>  <Item Name> (1,298)
Cefazolin Sodium

>  <Catalog Number> (1,298)
S4595

>  <Synonyms> (1,298)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (1,298)
Antifection

>  <Form> (1,298)
Sodium Salt

>  <URL> (1,298)
http://www.selleckchem.com/products/cefazolin-sodium.html

>  <CAS Number> (1,298)
27164-46-1

>  <ALogP> (1,298)
-2.807

>  <HBA_Count> (1,298)
7

>  <HBD_Count> (1,298)
1

>  <Num_RotatableBonds> (1,298)
7

>  <Name> (1,298)
S4595 Cefazolin (sodium).cdx

$$$$
S4591 Nitroxoline.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,299)
1299

>  <Formula> (1,299)
C9H6N2O3

>  <MolWeight> (1,299)
190.15554

>  <Item Name> (1,299)
Nitroxoline

>  <Catalog Number> (1,299)
S4591

>  <Synonyms> (1,299)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (1,299)
Topoisomerase

>  <Form> (1,299)
Free Base

>  <URL> (1,299)
http://www.selleckchem.com/products/nitroxoline.html

>  <CAS Number> (1,299)
4008-48-4

>  <ALogP> (1,299)
1.668

>  <HBA_Count> (1,299)
1

>  <HBD_Count> (1,299)
1

>  <Num_RotatableBonds> (1,299)
1

>  <Name> (1,299)
S4591 Nitroxoline.cdx

$$$$
S4585 Succinylsulfathiazole.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,300)
1300

>  <Formula> (1,300)
C13H13N3O5S2

>  <MolWeight> (1,300)
355.38942

>  <Item Name> (1,300)
Succinylsulfathiazole

>  <Catalog Number> (1,300)
S4585

>  <Synonyms> (1,300)
Succinylsulphathiazole

>  <Target> (1,300)
Antifection

>  <Form> (1,300)
Free Base

>  <URL> (1,300)
http://www.selleckchem.com/products/succinylsulfathiazole.html

>  <CAS Number> (1,300)
116-43-8

>  <ALogP> (1,300)
0.28

>  <HBA_Count> (1,300)
5

>  <HBD_Count> (1,300)
2

>  <Num_RotatableBonds> (1,300)
7

>  <Name> (1,300)
S4585 Succinylsulfathiazole.cdx

$$$$
S4584 Butylparaben.cdx
csChFnd80/08041714322D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,301)
1301

>  <Formula> (1,301)
C11H14O3

>  <MolWeight> (1,301)
194.22706

>  <Item Name> (1,301)
Butylparaben

>  <Catalog Number> (1,301)
S4584

>  <Synonyms> (1,301)
Butyl parahydroxybenzoate, Butyl paraben, Butyl 4-hydroxybenzoate

>  <Target> (1,301)
Antifection

>  <Form> (1,301)
Free Base

>  <URL> (1,301)
http://www.selleckchem.com/products/butylparaben.html

>  <CAS Number> (1,301)
94-26-8

>  <ALogP> (1,301)
2.772

>  <HBA_Count> (1,301)
2

>  <HBD_Count> (1,301)
1

>  <Num_RotatableBonds> (1,301)
5

>  <Name> (1,301)
S4584 Butylparaben.cdx

$$$$
S4583 Butamben.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,302)
1302

>  <Formula> (1,302)
C11H15NO2

>  <MolWeight> (1,302)
193.2423

>  <Item Name> (1,302)
Butamben

>  <Catalog Number> (1,302)
S4583

>  <Synonyms> (1,302)
Butyl 4-aminobenzoate

>  <Target> (1,302)
Others

>  <Form> (1,302)
Free Base

>  <URL> (1,302)
http://www.selleckchem.com/products/butamben.html

>  <CAS Number> (1,302)
94-25-7

>  <ALogP> (1,302)
2.267

>  <HBA_Count> (1,302)
2

>  <HBD_Count> (1,302)
1

>  <Num_RotatableBonds> (1,302)
5

>  <Name> (1,302)
S4583 Butamben.cdx

$$$$
S4580 Hydroquinone.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,303)
1303

>  <Formula> (1,303)
C6H6O2

>  <MolWeight> (1,303)
110.11064

>  <Item Name> (1,303)
Hydroquinone

>  <Catalog Number> (1,303)
S4580

>  <Synonyms> (1,303)
Quinol, 1,4-Benzenediol, 1,4-Dihydroxybenzene, HQ

>  <Target> (1,303)
ROS

>  <Form> (1,303)
Free Base

>  <URL> (1,303)
http://www.selleckchem.com/products/hydroquinone.html

>  <CAS Number> (1,303)
123-31-9

>  <ALogP> (1,303)
1.346

>  <HBA_Count> (1,303)
0

>  <HBD_Count> (1,303)
2

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0

>  <Name> (1,303)
S4580 Hydroquinone.cdx

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/08041714322D

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M  END
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>  <Formula> (1,304)
C13H12N2O3S

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>  <Item Name> (1,304)
Sulfabenzamide

>  <Catalog Number> (1,304)
S4576

>  <Synonyms> (1,304)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (1,304)
Antifection

>  <Form> (1,304)
Free Base

>  <URL> (1,304)
http://www.selleckchem.com/products/sulfabenzamide.html

>  <CAS Number> (1,304)
127-71-9

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S4576 Sulfabenzamide.cdx

$$$$
S4575 Pralidoxime (chloride).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,305)
1305

>  <Formula> (1,305)
C7H9ClN2O

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>  <Item Name> (1,305)
Pralidoxime (chloride)

>  <Catalog Number> (1,305)
S4575

>  <Synonyms> (1,305)
2-PAM (chloride)

>  <Target> (1,305)
AChR

>  <Form> (1,305)
Free Base

>  <URL> (1,305)
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
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,306)
1306

>  <Formula> (1,306)
C16H15N4NaO8S

>  <MolWeight> (1,306)
446.36707

>  <Item Name> (1,306)
Cefuroxime sodium

>  <Catalog Number> (1,306)
S4620

>  <Synonyms> (1,306)
N/A

>  <Target> (1,306)
Antifection

>  <Form> (1,306)
Sodium Salt

>  <URL> (1,306)
http://www.selleckchem.com/products/cefuroxime-sodium.html

>  <CAS Number> (1,306)
56238-63-2

>  <ALogP> (1,306)
-1.877

>  <HBA_Count> (1,306)
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>  <Name> (1,306)
Cefuroxime sodium.cdx

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,307)
1307

>  <Formula> (1,307)
C20H27ClN2O4

>  <MolWeight> (1,307)
394.89238

>  <Item Name> (1,307)
Itopride hydrochloride

>  <Catalog Number> (1,307)
S4619

>  <Synonyms> (1,307)
Ganaton, HSR803

>  <Target> (1,307)
AChR

>  <Form> (1,307)
hydrochloride

>  <URL> (1,307)
http://www.selleckchem.com/products/itopride-hydrochloride.html

>  <CAS Number> (1,307)
122892-31-3

>  <ALogP> (1,307)
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>  <Name> (1,307)
S4619 Itopride hydrochloride.cdx

$$$$
S4574 Piperazine.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,308)
1308

>  <Formula> (1,308)
C4H10N2

>  <MolWeight> (1,308)
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Piperazine

>  <Catalog Number> (1,308)
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>  <Synonyms> (1,308)
1,4-Diazacyclohexane, Diethylenediamine, exahydropyrazine, Piperazidine

>  <Target> (1,308)
GABA Receptor

>  <Form> (1,308)
Free Base

>  <URL> (1,308)
http://www.selleckchem.com/products/piperazine.html

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110-85-0

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>  <Name> (1,308)
S4574 Piperazine.cdx

$$$$
Sisomicin sulfate.cdx
csChFnd80/08041714322D

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Sisomicin sulfate

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S4540

>  <Synonyms> (1,309)
N/A

>  <Target> (1,309)
Antifectio

>  <Form> (1,309)
2.5Sulfate

>  <URL> (1,309)
http://www.selleckchem.com/products/sisomicin-sulfate.html

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53179-09-2

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-12.405

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Sisomicin sulfate.cdx

$$$$
S4589 Amodiaquin (dihydrochloride dihydrate).cdx
csChFnd80/08041714322D

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1310

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C20H28Cl3N3O3

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Amodiaquin (dihydrochloride dihydrate)

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>  <Synonyms> (1,310)
N/A

>  <Target> (1,310)
Transferase,Histone 

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dihydrochloride dihydrate

>  <URL> (1,310)
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6398-98-7

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S4589 Amodiaquin (dihydrochloride dihydrate).cdx

$$$$
S4625 Alcaftadine.cdx
csChFnd80/08041714322D

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Alcaftadine

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Lastacaft, R89674, R 89674, R-89674

>  <Target> (1,311)
Histamine Receptor

>  <Form> (1,311)
Free Base

>  <URL> (1,311)
http://www.selleckchem.com/products/alcaftadine.html

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147084-10-4

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S4625 Alcaftadine.cdx

$$$$
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csChFnd80/08041714322D

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>  <Item Name> (1,312)
Hexachlorophene

>  <Catalog Number> (1,312)
S4632

>  <Synonyms> (1,312)
Hexachlorofen, Fostril, Nabac, pHisoHex

>  <Target> (1,312)
Potassium Channel

>  <Form> (1,312)
Free Base

>  <URL> (1,312)
http://www.selleckchem.com/products/hexachlorophene.html

>  <CAS Number> (1,312)
70-30-4

>  <ALogP> (1,312)
7.307

>  <HBA_Count> (1,312)
0

>  <HBD_Count> (1,312)
2

>  <Num_RotatableBonds> (1,312)
2

>  <Name> (1,312)
S4632 Hexachlorophene.cdx

$$$$
S4630 Diazoxide.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,313)
1313

>  <Formula> (1,313)
C8H7ClN2O2S

>  <MolWeight> (1,313)
230.67138

>  <Item Name> (1,313)
Diazoxide

>  <Catalog Number> (1,313)
S4630

>  <Synonyms> (1,313)
Sch-6783, SRG-95213, Proglycem

>  <Target> (1,313)
Potassium Channel

>  <Form> (1,313)
Free Base

>  <URL> (1,313)
http://www.selleckchem.com/products/diazoxide.html

>  <CAS Number> (1,313)
364-98-7

>  <ALogP> (1,313)
1.196

>  <HBA_Count> (1,313)
3

>  <HBD_Count> (1,313)
1

>  <Num_RotatableBonds> (1,313)
0

>  <Name> (1,313)
S4630 Diazoxide.cdx

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,314)
1314

>  <Formula> (1,314)
C23H21ClO3

>  <MolWeight> (1,314)
380.86404

>  <Item Name> (1,314)
Chlorotrianisene

>  <Catalog Number> (1,314)
S4629

>  <Synonyms> (1,314)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (1,314)
Estrogen/progestogen Receptor

>  <Form> (1,314)
Free Base

>  <URL> (1,314)
http://www.selleckchem.com/products/chlorotrianisene.html

>  <CAS Number> (1,314)
569-57-3

>  <ALogP> (1,314)
5.614

>  <HBA_Count> (1,314)
3

>  <HBD_Count> (1,314)
0

>  <Num_RotatableBonds> (1,314)
6

>  <Name> (1,314)
S4629 Chlorotrianisene.cdx

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,315)
1315

>  <Formula> (1,315)
C23H20N2O3S

>  <MolWeight> (1,315)
404.4815

>  <Item Name> (1,315)
(+/-)-Sulfinpyrazone

>  <Catalog Number> (1,315)
S4628

>  <Synonyms> (1,315)
G-28315, NSC 75925

>  <Target> (1,315)
COX

>  <Form> (1,315)
Free Base

>  <URL> (1,315)
http://www.selleckchem.com/products/sulfinpyrazone.html

>  <CAS Number> (1,315)
57-96-5

>  <ALogP> (1,315)
3.434

>  <HBA_Count> (1,315)
3

>  <HBD_Count> (1,315)
0

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>  <Name> (1,315)
S4628 (+-)-Sulfinpyrazone.cdx

$$$$
S4626 ETHOSUXIMIDE.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,316)
1316

>  <Formula> (1,316)
C7H11NO2

>  <MolWeight> (1,316)
141.16774

>  <Item Name> (1,316)
Ethosuximide

>  <Catalog Number> (1,316)
S4626

>  <Synonyms> (1,316)
N/A

>  <Target> (1,316)
Calcium Channel

>  <Form> (1,316)
Free Base

>  <URL> (1,316)
http://www.selleckchem.com/products/ethosuximide.html

>  <CAS Number> (1,316)
77-67-8

>  <ALogP> (1,316)
0.543

>  <HBA_Count> (1,316)
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>  <HBD_Count> (1,316)
1

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1

>  <Name> (1,316)
S4626 ETHOSUXIMIDE.cdx

$$$$
S4618 Fenoldopam (mesylate).cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,317)
1317

>  <Formula> (1,317)
C17H20ClNO6S

>  <MolWeight> (1,317)
401.8618

>  <Item Name> (1,317)
Fenoldopam (mesylate)

>  <Catalog Number> (1,317)
S4618

>  <Synonyms> (1,317)
SKF 82526 (mesylate), Fenoldopam methanesulfonate, Corlopam mesylate

>  <Target> (1,317)
Dopamine Receptor

>  <Form> (1,317)
mesylate

>  <URL> (1,317)
http://www.selleckchem.com/products/fenoldopam-mesylate.html

>  <CAS Number> (1,317)
67227-57-0

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2.639

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>  <HBD_Count> (1,317)
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>  <Num_RotatableBonds> (1,317)
1

>  <Name> (1,317)
S4618 Fenoldopam (mesylate).cdx

$$$$
S4617 Dextromethorphan hydrobromide hydrate.cdx
csChFnd80/08041714322D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,318)
1318

>  <Formula> (1,318)
C18H28BrNO2

>  <MolWeight> (1,318)
370.32442

>  <Item Name> (1,318)
Dextromethorphan (hydrobromide hydrate)

>  <Catalog Number> (1,318)
S4617

>  <Synonyms> (1,318)
Dextromethorphan hydrobromide monohydrate

>  <Target> (1,318)
AChR

>  <Form> (1,318)
hydrobromide

>  <URL> (1,318)
http://www.selleckchem.com/products/dextromethorphan-hydrobromide-hydrate.html

>  <CAS Number> (1,318)
6700-34-1

>  <ALogP> (1,318)
3.958

>  <HBA_Count> (1,318)
1

>  <HBD_Count> (1,318)
0

>  <Num_RotatableBonds> (1,318)
1

>  <Name> (1,318)
S4617 Dextromethorphan hydrobromide hydrate.cdx

$$$$
S4616 Nandrolone decanoate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,319)
1319

>  <Formula> (1,319)
C28H44O3

>  <MolWeight> (1,319)
428.64716

>  <Item Name> (1,319)
Nandrolone decanoate

>  <Catalog Number> (1,319)
S4616

>  <Synonyms> (1,319)
Deca Durabolin, 19-Nortestosterone decanoate, Retabolil

>  <Target> (1,319)
Others

>  <Form> (1,319)
Free Base

>  <URL> (1,319)
http://www.selleckchem.com/products/nandrolone-decanoate.html

>  <CAS Number> (1,319)
360-70-3

>  <ALogP> (1,319)
7.506

>  <HBA_Count> (1,319)
3

>  <HBD_Count> (1,319)
0

>  <Num_RotatableBonds> (1,319)
10

>  <Name> (1,319)
S4616 Nandrolone decanoate.cdx

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,320)
1320

>  <Formula> (1,320)
C6H15ClF2N2O3

>  <MolWeight> (1,320)
236.6447064

>  <Item Name> (1,320)
Eflornithine hydrochloride hydrate

>  <Catalog Number> (1,320)
S4582

>  <Synonyms> (1,320)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (1,320)
Decarboxylase

>  <Form> (1,320)
hydrochloride hydrate

>  <URL> (1,320)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

>  <CAS Number> (1,320)
96020-91-6

>  <ALogP> (1,320)
-3.046

>  <HBA_Count> (1,320)
1

>  <HBD_Count> (1,320)
2

>  <Num_RotatableBonds> (1,320)
5

>  <Name> (1,320)
S4582 Eflornithine  hydrochloride  hydrate.cdx

$$$$
S4639 Brexpiprazole.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,321)
1321

>  <Formula> (1,321)
C25H27N3O2S

>  <MolWeight> (1,321)
433.56578

>  <Item Name> (1,321)
Brexpiprazole

>  <Catalog Number> (1,321)
S4639

>  <Synonyms> (1,321)
OPC-34712, OPC 34712, OPC34712

>  <Target> (1,321)
Dopamine Receptor

>  <Form> (1,321)
Free Base

>  <URL> (1,321)
http://www.selleckchem.com/products/brexpiprazole.html

>  <CAS Number> (1,321)
913611-97-9

>  <ALogP> (1,321)
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>  <HBA_Count> (1,321)
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>  <HBD_Count> (1,321)
1

>  <Num_RotatableBonds> (1,321)
7

>  <Name> (1,321)
S4639 Brexpiprazole.cdx

$$$$
S4615 Modafinil.cdx
csChFnd80/08041714322D

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C15H15NO2S

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>  <Item Name> (1,322)
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Provigil, Modiodal, Sparlon

>  <Target> (1,322)
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>  <Form> (1,322)
Free Base

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

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S4615 Modafinil.cdx

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csChFnd80/08041714322D

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M  END
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1323

>  <Formula> (1,323)
C17H14BrN3O2S

>  <MolWeight> (1,323)
404.28096

>  <Item Name> (1,323)
Lesinurad

>  <Catalog Number> (1,323)
S4640

>  <Synonyms> (1,323)
RDEA 594, RDEA-594, RDEA594

>  <Target> (1,323)
Others

>  <Form> (1,323)
Free Base

>  <URL> (1,323)
http://www.selleckchem.com/products/lesinurad.html

>  <CAS Number> (1,323)
878672-00-5

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S4640 Lesinurad.cdx

$$$$
S4635 Cyproheptadine hydrochloride.cdx
csChFnd80/08041714322D

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A   23
?1.5H2O?
M  END
>  <Mol_ID> (1,324)
1324

>  <Formula> (1,324)
C21H22ClNR

>  <MolWeight> (1,324)
323.85908

>  <Item Name> (1,324)
Cyproheptadine hydrochloride

>  <Catalog Number> (1,324)
S4635

>  <Synonyms> (1,324)
Periactin hydrochloride, Peritol

>  <Target> (1,324)
5-HT Receptor

>  <Form> (1,324)
Hydrochloride Sesquihydrate

>  <URL> (1,324)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride.html

>  <CAS Number> (1,324)
41354-29-4

>  <ALogP> (1,324)
5.478

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0

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>  <Name> (1,324)
S4635 Cyproheptadine hydrochloride.cdx

$$$$
S4612 Dapson.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,325)
1325

>  <Formula> (1,325)
C12H12N2O2S

>  <MolWeight> (1,325)
248.30088

>  <Item Name> (1,325)
Dapson

>  <Catalog Number> (1,325)
S4612

>  <Synonyms> (1,325)
Dapsone, 4,4¡ä-Diaminodiphenyl sulfone, 4,4¡ä-Sulfonyldianiline, 4-Aminophenyl sulfone, Bis sulfone,

>  <Target> (1,325)
Antifection

>  <Form> (1,325)
Free Base

>  <URL> (1,325)
http://www.selleckchem.com/products/dapson.html

>  <CAS Number> (1,325)
80-08-0

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2

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>  <Name> (1,325)
S4612 Dapson.cdx

$$$$
S4610 Mebendazole.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,326)
1326

>  <Formula> (1,326)
C16H13N3O3

>  <MolWeight> (1,326)
295.29272

>  <Item Name> (1,326)
Mebendazole

>  <Catalog Number> (1,326)
S4610

>  <Synonyms> (1,326)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (1,326)
Antifection

>  <Form> (1,326)
Free Base

>  <URL> (1,326)
http://www.selleckchem.com/products/mebendazole.html

>  <CAS Number> (1,326)
31431-39-7

>  <ALogP> (1,326)
3.055

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2

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>  <Name> (1,326)
S4610 Mebendazole.cdx

$$$$
S4605 Folic acid.cdx
csChFnd80/08041714322D

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M  END
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1327

>  <Formula> (1,327)
C19H19N7O6

>  <MolWeight> (1,327)
441.39746

>  <Item Name> (1,327)
Folic acid

>  <Catalog Number> (1,327)
S4605

>  <Synonyms> (1,327)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (1,327)
Vitamin

>  <Form> (1,327)
Free Base

>  <URL> (1,327)
http://www.selleckchem.com/products/folic-acid.html

>  <CAS Number> (1,327)
59-30-3

>  <ALogP> (1,327)
-0.232

>  <HBA_Count> (1,327)
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>  <HBD_Count> (1,327)
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>  <Num_RotatableBonds> (1,327)
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>  <Name> (1,327)
S4605 Folic acid.cdx

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/08041714322D

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A   27
0.5H2O
M  END
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1328

>  <Formula> (1,328)
C18H20FN3O4R

>  <MolWeight> (1,328)
361.3675032

>  <Item Name> (1,328)
Levofloxacin hydrate

>  <Catalog Number> (1,328)
S4604

>  <Synonyms> (1,328)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate,

>  <Target> (1,328)
Topoisomerase

>  <Form> (1,328)
hydrate

>  <URL> (1,328)
http://www.selleckchem.com/products/levofloxacin-hydrate.html

>  <CAS Number> (1,328)
138199-71-0

>  <ALogP> (1,328)
-0.64

>  <HBA_Count> (1,328)
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>  <HBD_Count> (1,328)
0

>  <Num_RotatableBonds> (1,328)
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>  <Name> (1,328)
S4604 Levofloxacin hydrate.cdx

$$$$
S4603 Gallic acid.cdx
csChFnd80/08041714322D

 12 12  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,329)
1329

>  <Formula> (1,329)
C7H6O5

>  <MolWeight> (1,329)
170.11954

>  <Item Name> (1,329)
Gallic acid

>  <Catalog Number> (1,329)
S4603

>  <Synonyms> (1,329)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (1,329)
ROS

>  <Form> (1,329)
Free Base

>  <URL> (1,329)
http://www.selleckchem.com/products/gallic-acid.html

>  <CAS Number> (1,329)
149-91-7

>  <ALogP> (1,329)
0.733

>  <HBA_Count> (1,329)
1

>  <HBD_Count> (1,329)
3

>  <Num_RotatableBonds> (1,329)
1

>  <Name> (1,329)
S4603 Gallic acid.cdx

$$$$
S4609 Diflunisal.cdx
csChFnd80/08041714322D

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M  END
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1330

>  <Formula> (1,330)
C13H8F2O3

>  <MolWeight> (1,330)
250.1976264

>  <Item Name> (1,330)
Diflunisal

>  <Catalog Number> (1,330)
S4609

>  <Synonyms> (1,330)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (1,330)
COX

>  <Form> (1,330)
Free Base

>  <URL> (1,330)
http://www.selleckchem.com/products/diflunisal.html

>  <CAS Number> (1,330)
22494-42-4

>  <ALogP> (1,330)
3.147

>  <HBA_Count> (1,330)
1

>  <HBD_Count> (1,330)
1

>  <Num_RotatableBonds> (1,330)
2

>  <Name> (1,330)
S4609 Diflunisal.cdx

$$$$
S4638 Desogestrel.cdx
csChFnd80/08041714322D

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1331

>  <Formula> (1,331)
C22H30O

>  <MolWeight> (1,331)
310.473

>  <Item Name> (1,331)
Desogestrel

>  <Catalog Number> (1,331)
S4638

>  <Synonyms> (1,331)
Cerazette, Desogen, Desogestrelum, Org-2969

>  <Target> (1,331)
Estrogen/progestogen Receptor

>  <Form> (1,331)
Free Base

>  <URL> (1,331)
http://www.selleckchem.com/products/desogestrel.html

>  <CAS Number> (1,331)
54024-22-5

>  <ALogP> (1,331)
5.828

>  <HBA_Count> (1,331)
0

>  <HBD_Count> (1,331)
0

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>  <Name> (1,331)
S4638 Desogestrel.cdx

$$$$
Olmutinib (HM61713, BI 1482694).cdx
csChFnd80/08041714322D

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1332

>  <Formula> (1,332)
C26H26N6O2S

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486.58864

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Olmutinib (HM61713, BI 1482694)

>  <Catalog Number> (1,332)
S8294

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BI 1482694, HM61713, HM71224

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EGFR

>  <Form> (1,332)
Free Base

>  <URL> (1,332)
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1353550-13-6

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Olmutinib (HM61713, BI 1482694).cdx

$$$$
S4633 Isosorbide Mononitrate.cdx
csChFnd80/08041714322D

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1333

>  <Formula> (1,333)
C6H9NO6

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191.13876

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Isosorbide Mononitrate

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S4633

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Isosorbide-5-mononitrate, Elantan, Monoket, Mononit, Imdur, Corangin

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Others

>  <Form> (1,333)
Free Base

>  <URL> (1,333)
http://www.selleckchem.com/products/isosorbide-mononitrate.html

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16051-77-7

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S4633 Isosorbide Mononitrate.cdx

$$$$
S4624 Methylbenactyzine Bromide.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,334)
1334

>  <Formula> (1,334)
C21H28BrNO3

>  <MolWeight> (1,334)
422.35592

>  <Item Name> (1,334)
5,5-Dimethyloxazolidine-2,4-dione

>  <Catalog Number> (1,334)
S4624

>  <Synonyms> (1,334)
Dimethadione, Dimethyloxazolidinedione, Dimethadion

>  <Target> (1,334)
Others

>  <Form> (1,334)
bromide

>  <URL> (1,334)
http://www.selleckchem.com/products/5-5-dimethyloxazolidine-2-4-dione.html

>  <CAS Number> (1,334)
3166-62-9

>  <ALogP> (1,334)
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0

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S4624 Methylbenactyzine Bromide.cdx

$$$$
S4656 Parecoxib.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,335)
1335

>  <Formula> (1,335)
C19H18N2O4S

>  <MolWeight> (1,335)
370.42222

>  <Item Name> (1,335)
Parecoxib

>  <Catalog Number> (1,335)
S4656

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SC-69124, Valus-P, Vorth-P

>  <Target> (1,335)
COX

>  <Form> (1,335)
Free Base

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

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198470-84-7

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S4656 Parecoxib.cdx

$$$$
S4653 L-Ornithine.cdx
csChFnd80/08041714322D

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1336

>  <Formula> (1,336)
C5H12N2O2

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L-Ornithine

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S4653

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Free Base

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70-26-8

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S4653 L-Ornithine.cdx

$$$$
S4652 Sulisobenzone.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,337)
1337

>  <Formula> (1,337)
C14H12O6S

>  <MolWeight> (1,337)
308.30648

>  <Item Name> (1,337)
Sulisobenzone

>  <Catalog Number> (1,337)
S4652

>  <Synonyms> (1,337)
Benzophenone-4, Sungard

>  <Target> (1,337)
Others

>  <Form> (1,337)
Free Base

>  <URL> (1,337)
http://www.selleckchem.com/products/sulisobenzone.html

>  <CAS Number> (1,337)
4065-45-6

>  <ALogP> (1,337)
2.308

>  <HBA_Count> (1,337)
2

>  <HBD_Count> (1,337)
1

>  <Num_RotatableBonds> (1,337)
4

>  <Name> (1,337)
S4652 Sulisobenzone.cdx

$$$$
S4647 Cefmenoxime hydrochloride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,338)
1338

>  <Formula> (1,338)
C32H35ClN18O10S6

>  <MolWeight> (1,338)
1059.5779

>  <Item Name> (1,338)
Cefmenoxime hydrochloride

>  <Catalog Number> (1,338)
S4647

>  <Synonyms> (1,338)
Cefmenoxime hemihydrochloride, SCE-1365 hemihydrochloride

>  <Target> (1,338)
Antifection

>  <Form> (1,338)
hydrochloride

>  <URL> (1,338)
http://www.selleckchem.com/products/cefmenoxime-hydrochloride.html

>  <CAS Number> (1,338)
75738-58-8

>  <ALogP> (1,338)
-1.031

>  <HBA_Count> (1,338)
18

>  <HBD_Count> (1,338)
4

>  <Num_RotatableBonds> (1,338)
16

>  <Name> (1,338)
S4647 Cefmenoxime hydrochloride.cdx

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,339)
1339

>  <Formula> (1,339)
C20H37NaO7S

>  <MolWeight> (1,339)
444.55835

>  <Item Name> (1,339)
Docusate Sodium

>  <Catalog Number> (1,339)
S4588

>  <Synonyms> (1,339)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (1,339)
Opioid Receptor

>  <Form> (1,339)
sodium salt

>  <URL> (1,339)
http://www.selleckchem.com/products/docusate-sodium.html

>  <CAS Number> (1,339)
577-11-7

>  <ALogP> (1,339)
3.172

>  <HBA_Count> (1,339)
4

>  <HBD_Count> (1,339)
0

>  <Num_RotatableBonds> (1,339)
18

>  <Name> (1,339)
S4588 Docusate (Sodium).cdx

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,340)
1340

>  <Formula> (1,340)
C4H6N2

>  <MolWeight> (1,340)
82.10384

>  <Item Name> (1,340)
Fomepizole (Antizol)

>  <Catalog Number> (1,340)
S1717

>  <Synonyms> (1,340)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (1,340)
5-alpha Reductase

>  <Form> (1,340)
Free Base

>  <URL> (1,340)
http://www.selleckchem.com/products/Fomepizole(Antizol).html

>  <CAS Number> (1,340)
7554-65-6

>  <ALogP> (1,340)
0.76

>  <HBA_Count> (1,340)
1

>  <HBD_Count> (1,340)
1

>  <Num_RotatableBonds> (1,340)
0

>  <Name> (1,340)
FOMEPIZOLE (fomepizole).cdx

$$$$
S4657 Eslicarbazepine Acetate.cdx
csChFnd80/08041714322D

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Eslicarbazepine Acetate

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S4657

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BIA 2093, Zebinix, Exalief, Stedesa, Aptiom

>  <Target> (1,341)
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Free Base

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236395-14-5

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S4657 Eslicarbazepine Acetate.cdx

$$$$
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csChFnd80/08041714322D

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C14H16N2

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Atipamezole

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S4650

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MPV-1248, MPV1248, MPV 1248, Antisedan

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Adrenergic Receptor

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Free Base

>  <URL> (1,342)
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$$$$
S4649 Atipamezole hydrochloride.cdx
csChFnd80/08041714322D

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>  <Formula> (1,343)
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Atipamezole hydrochloride

>  <Catalog Number> (1,343)
S4649

>  <Synonyms> (1,343)
Antisedan, MPV-1248 hydrochloride, MPV1248 hydrochloride, MPV 1248 hydrochloride

>  <Target> (1,343)
Adrenergic Receptor

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hydrochloride

>  <URL> (1,343)
http://www.selleckchem.com/products/atipamezole-hydrochloride.html

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104075-48-1

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S4649 Atipamezole hydrochloride.cdx

$$$$
S4645 Armodafinil.cdx
csChFnd80/08041714322D

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1344

>  <Formula> (1,344)
C15H15NO2S

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Armodafinil

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S4645

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CEP-10953, CRL 40982, Armodafinil

>  <Target> (1,344)
GABA Receptor

>  <Form> (1,344)
Free Base

>  <URL> (1,344)
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S4645 Armodafinil.cdx

$$$$
S4644 Zolpidem.cdx
csChFnd80/08041714322D

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Zolpidem

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Ambien, Zolpidemum, Lorex

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GABA Receptor

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Free Base

>  <URL> (1,345)
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S4644 Zolpidem.cdx

$$$$
S4641 Tedizolid Phosphate.cdx
csChFnd80/08041714322D

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C17H16FN6O6P

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Tedizolid Phosphate

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TR-701FA

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Antifection

>  <Form> (1,346)
Free Base

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$$$$
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>  <Formula> (1,347)
C10H9N4NaO2S

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Sodium sulfadiazine

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S4634

>  <Synonyms> (1,347)
Sulfadiazin-natrium

>  <Target> (1,347)
Antifection

>  <Form> (1,347)
Sodium salt

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547-32-0

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S4634 SULFADIAZINE SODIUM.cdx

$$$$
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1348

>  <Formula> (1,348)
C10H17N3O6S

>  <MolWeight> (1,348)
307.32348

>  <Item Name> (1,348)
Glutathione

>  <Catalog Number> (1,348)
S4606

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Isethion, Glutathion, Tathion

>  <Target> (1,348)
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>  <Form> (1,348)
Free Base

>  <URL> (1,348)
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70-18-8

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S4606 Glutathione.cdx

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csChFnd80/08041714322D

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>  <Formula> (1,349)
C2H5NO2

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N-Hydroxyacetamide, Methylhydroxamic acid, Acetic acid|oxime, Lithostat

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Free Base

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csChFnd80/08041714322D

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>  <Formula> (1,350)
C12H7Cl3O2

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Triclosan

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S4541

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Irgasan, Cloxifenolum

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Antifection

>  <Form> (1,350)
Free Base

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3380-34-5

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Triclosan.cdx

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csChFnd80/08041714322D

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M  END
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1351

>  <Formula> (1,351)
C24H34O5

>  <MolWeight> (1,351)
402.52376

>  <Item Name> (1,351)
Dehydrocholic acid

>  <Catalog Number> (1,351)
S4562

>  <Synonyms> (1,351)
Decholin, Dehystolin, Felacrinos, Sanocholen

>  <Target> (1,351)
Others

>  <Form> (1,351)
Free Base

>  <URL> (1,351)
http://www.selleckchem.com/products/dehydrocholic-acid.html

>  <CAS Number> (1,351)
81-23-2

>  <ALogP> (1,351)
2.784

>  <HBA_Count> (1,351)
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>  <HBD_Count> (1,351)
0

>  <Num_RotatableBonds> (1,351)
4

>  <Name> (1,351)
S4562 Dehydrocholic acid.cdx

$$$$
S4550 Azelaic acid.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,352)
1352

>  <Formula> (1,352)
C9H16O4

>  <MolWeight> (1,352)
188.22094

>  <Item Name> (1,352)
Azelaic acid

>  <Catalog Number> (1,352)
S4550

>  <Synonyms> (1,352)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (1,352)
Antifection

>  <Form> (1,352)
Free Base

>  <URL> (1,352)
http://www.selleckchem.com/products/azelaic-acid.html

>  <CAS Number> (1,352)
123-99-9

>  <ALogP> (1,352)
1.921

>  <HBA_Count> (1,352)
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>  <HBD_Count> (1,352)
0

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8

>  <Name> (1,352)
S4550 Azelaic acid.cdx

$$$$
S4607 2,2¡ä-Dihydroxy-4-methoxybenzophenone.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,353)
1353

>  <Formula> (1,353)
C14H12O4

>  <MolWeight> (1,353)
244.24268

>  <Item Name> (1,353)
2,2¡ä-Dihydroxy-4-methoxybenzophenone

>  <Catalog Number> (1,353)
S4607

>  <Synonyms> (1,353)
Dioxybenzone, Dioxybenzon, Advastab 47, Cyasorb UV 24, Benzophenone-8

>  <Target> (1,353)
Others

>  <Form> (1,353)
Free Base

>  <URL> (1,353)
http://www.selleckchem.com/products/2-2-dihydroxy-4-methoxybenzophenone.html

>  <CAS Number> (1,353)
131-53-3

>  <ALogP> (1,353)
2.733

>  <HBA_Count> (1,353)
2

>  <HBD_Count> (1,353)
2

>  <Num_RotatableBonds> (1,353)
3

>  <Name> (1,353)
S4607 2,2¡ä-Dihydroxy-4-methoxybenzophenone.cdx

$$$$
S4679 Terazosin.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,354)
1354

>  <Formula> (1,354)
C19H26ClN5O4

>  <MolWeight> (1,354)
423.89384

>  <Item Name> (1,354)
Terazosin HCl 

>  <Catalog Number> (1,354)
S4679

>  <Synonyms> (1,354)
Terazosin, Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (1,354)
Adrenergic Receptor

>  <Form> (1,354)
hydrochloride

>  <URL> (1,354)
http://www.selleckchem.com/products/terazosin.html

>  <CAS Number> (1,354)
63074-08-8

>  <ALogP> (1,354)
1.762

>  <HBA_Count> (1,354)
6

>  <HBD_Count> (1,354)
1

>  <Num_RotatableBonds> (1,354)
4

>  <Name> (1,354)
S4679 Terazosin.cdx

$$$$
S4677 Fluoxymesterone.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,355)
1355

>  <Formula> (1,355)
C20H29FO3

>  <MolWeight> (1,355)
336.4408632

>  <Item Name> (1,355)
Fluoxymesterone

>  <Catalog Number> (1,355)
S4677

>  <Synonyms> (1,355)
Halotestin, Fluoximesterone, Testoral, Ora-Testryl

>  <Target> (1,355)
Androgen Receptor

>  <Form> (1,355)
Free Base

>  <URL> (1,355)
http://www.selleckchem.com/products/fluoxymesterone.html

>  <CAS Number> (1,355)
76-43-7

>  <ALogP> (1,355)
2.637

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1

>  <HBD_Count> (1,355)
1

>  <Num_RotatableBonds> (1,355)
0

>  <Name> (1,355)
S4677 Fluoxymesterone.cdx

$$$$
S4675 Tiagabine.cdx
csChFnd80/08041714322D

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S4674 Hydroxyprogesterone caproate.cdx

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    7.2731    0.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,360)
1360

>  <Formula> (1,360)
C9H10Cl3N3O

>  <MolWeight> (1,360)
282.5542

>  <Item Name> (1,360)
Guanfacine Hydrochloride

>  <Catalog Number> (1,360)
S4693

>  <Synonyms> (1,360)
Guanfacine Hydrochloride, Guanfacine, Tenex, Intuniv

>  <Target> (1,360)
5-HT Receptor

>  <Form> (1,360)
hydrochloride

>  <URL> (1,360)
http://www.selleckchem.com/products/guanfacine-hydrochloride.html

>  <CAS Number> (1,360)
29110-48-3

>  <ALogP> (1,360)
2.412

>  <HBA_Count> (1,360)
1

>  <HBD_Count> (1,360)
2

>  <Num_RotatableBonds> (1,360)
3

>  <Name> (1,360)
S4693 Guanfacine Hydrochloride.cdx

$$$$
S4691 Oxybenzone.cdx
csChFnd80/08041714322D

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    4.8805    3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,361)
1361

>  <Formula> (1,361)
C14H12O3

>  <MolWeight> (1,361)
228.24328

>  <Item Name> (1,361)
Oxybenzone

>  <Catalog Number> (1,361)
S4691

>  <Synonyms> (1,361)
Oxybenzone, Eusolex 4360, Escalol 567, KAHSCREEN BZ-3, Benzophenone 3

>  <Target> (1,361)
Others

>  <Form> (1,361)
Free Base

>  <URL> (1,361)
http://www.selleckchem.com/products/oxybenzone.html

>  <CAS Number> (1,361)
131-57-7

>  <ALogP> (1,361)
2.975

>  <HBA_Count> (1,361)
2

>  <HBD_Count> (1,361)
1

>  <Num_RotatableBonds> (1,361)
3

>  <Name> (1,361)
S4691 Oxybenzone.cdx

$$$$
S4666 Sivelestat sodium.cdx
csChFnd80/08041714322D

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   15.2799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9799    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1799    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4740    3.5762    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.3823    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,362)
1362

>  <Formula> (1,362)
C20H29N2NaO11S

>  <MolWeight> (1,362)
528.50583

>  <Item Name> (1,362)
Sivelestat sodium tetrahydrate

>  <Catalog Number> (1,362)
S4666

>  <Synonyms> (1,362)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (1,362)
Serine Protease

>  <Form> (1,362)
Sodium salt tetrahydrate

>  <URL> (1,362)
http://www.selleckchem.com/products/sivelestat-sodium.html

>  <CAS Number> (1,362)
201677-61-4

>  <ALogP> (1,362)
0.018

>  <HBA_Count> (1,362)
5

>  <HBD_Count> (1,362)
2

>  <Num_RotatableBonds> (1,362)
9

>  <Name> (1,362)
S4666 Sivelestat sodium.cdx

$$$$
S4664 Molsidomine.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,363)
1363

>  <Formula> (1,363)
C9H14N4O4

>  <MolWeight> (1,363)
242.23186

>  <Item Name> (1,363)
Molsidomine

>  <Catalog Number> (1,363)
S4664

>  <Synonyms> (1,363)
SIN-10, Corvaton, Morsydomine

>  <Target> (1,363)
Others

>  <Form> (1,363)
inner salt

>  <URL> (1,363)
http://www.selleckchem.com/products/molsidomine.html

>  <CAS Number> (1,363)
25717-80-0

>  <ALogP> (1,363)
0.42

>  <HBA_Count> (1,363)
5

>  <HBD_Count> (1,363)
0

>  <Num_RotatableBonds> (1,363)
4

>  <Name> (1,363)
S4664 Molsidomine.cdx

$$$$
S4661 Tiagabine (hydrochloride).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,364)
1364

>  <Formula> (1,364)
C20H26ClNO2S2

>  <MolWeight> (1,364)
412.00894

>  <Item Name> (1,364)
Tiagabine hydrochloride

>  <Catalog Number> (1,364)
S4661

>  <Synonyms> (1,364)
Gabitril hydrochloride, NO050328 hydrochloride, NO328 hydrochloride, TGB hydrochloride

>  <Target> (1,364)
GABA Receptor

>  <Form> (1,364)
hydrochloride

>  <URL> (1,364)
http://www.selleckchem.com/products/tiagabine-hydrochloride.html

>  <CAS Number> (1,364)
145821-59-6

>  <ALogP> (1,364)
2.634

>  <HBA_Count> (1,364)
1

>  <HBD_Count> (1,364)
0

>  <Num_RotatableBonds> (1,364)
6

>  <Name> (1,364)
S4661 Tiagabine (hydrochloride).cdx

$$$$
S4660 Glycopyrrolate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,365)
1365

>  <Formula> (1,365)
C19H28BrNO3

>  <MolWeight> (1,365)
398.33452

>  <Item Name> (1,365)
Glycopyrrolate

>  <Catalog Number> (1,365)
S4660

>  <Synonyms> (1,365)
Glycopyrrolate bromide, Glycopyrronium bromide, Robinul, Gastrodyn

>  <Target> (1,365)
AChR

>  <Form> (1,365)
bromide

>  <URL> (1,365)
http://www.selleckchem.com/products/glycopyrrolate.html

>  <CAS Number> (1,365)
596-51-0

>  <ALogP> (1,365)
-0.961

>  <HBA_Count> (1,365)
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>  <HBD_Count> (1,365)
0

>  <Num_RotatableBonds> (1,365)
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>  <Name> (1,365)
S4660 Glycopyrrolate.cdx

$$$$
S4659 Nandrolone.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,366)
1366

>  <Formula> (1,366)
C18H26O2

>  <MolWeight> (1,366)
274.39784

>  <Item Name> (1,366)
Nandrolone

>  <Catalog Number> (1,366)
S4659

>  <Synonyms> (1,366)
Nandrolone, 19-Norandrostenolone, Norandrostenolone, Menidrabol, Nandrolon, Oestrenolon

>  <Target> (1,366)
Others

>  <Form> (1,366)
Free Base

>  <URL> (1,366)
http://www.selleckchem.com/products/nandrolone.html

>  <CAS Number> (1,366)
434-22-0

>  <ALogP> (1,366)
3.267

>  <HBA_Count> (1,366)
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>  <HBD_Count> (1,366)
1

>  <Num_RotatableBonds> (1,366)
0

>  <Name> (1,366)
S4659 Nandrolone.cdx

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,367)
1367

>  <Formula> (1,367)
C20H26N2O2

>  <MolWeight> (1,367)
326.43264

>  <Item Name> (1,367)
Hydroquinidine

>  <Catalog Number> (1,367)
S4658

>  <Synonyms> (1,367)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (1,367)
Others

>  <Form> (1,367)
Free Base

>  <URL> (1,367)
http://www.selleckchem.com/products/hydroquinidine.html

>  <CAS Number> (1,367)
1435-55-8

>  <ALogP> (1,367)
3.124

>  <HBA_Count> (1,367)
2

>  <HBD_Count> (1,367)
1

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4

>  <Name> (1,367)
S4658 Hydroquinidine.cdx

$$$$
S4655 Sulpiride.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,368)
1368

>  <Formula> (1,368)
C15H23N3O4S

>  <MolWeight> (1,368)
341.42582

>  <Item Name> (1,368)
Sulpiride

>  <Catalog Number> (1,368)
S4655

>  <Synonyms> (1,368)
Dolmatil, Dobren, Sulpyrid, Aiglonyl, Dogmatil

>  <Target> (1,368)
Dopamine Receptor

>  <Form> (1,368)
Free Base

>  <URL> (1,368)
http://www.selleckchem.com/products/sulpiride.html

>  <CAS Number> (1,368)
15676-16-1

>  <ALogP> (1,368)
0.704

>  <HBA_Count> (1,368)
4

>  <HBD_Count> (1,368)
2

>  <Num_RotatableBonds> (1,368)
6

>  <Name> (1,368)
S4655 Sulpiride.cdx

$$$$
S4651 Etoricoxib.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,369)
1369

>  <Formula> (1,369)
C18H15ClN2O2S

>  <MolWeight> (1,369)
358.8419

>  <Item Name> (1,369)
Etoricoxib

>  <Catalog Number> (1,369)
S4651

>  <Synonyms> (1,369)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (1,369)
COX

>  <Form> (1,369)
Free  Base

>  <URL> (1,369)
http://www.selleckchem.com/products/etoricoxib.html

>  <CAS Number> (1,369)
202409-33-4

>  <ALogP> (1,369)
3.467

>  <HBA_Count> (1,369)
4

>  <HBD_Count> (1,369)
0

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3

>  <Name> (1,369)
S4651 Etoricoxib.cdx

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,370)
1370

>  <Formula> (1,370)
C20H26N2O2

>  <MolWeight> (1,370)
326.43264

>  <Item Name> (1,370)
Dantrolene sodium hemiheptahydrate

>  <Catalog Number> (1,370)
S4648

>  <Synonyms> (1,370)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (1,370)
Calcium Channel

>  <Form> (1,370)
Sodium salt hemiheptahydrate

>  <URL> (1,370)
http://www.selleckchem.com/products/dantrolene-sodium.html

>  <CAS Number> (1,370)
24868-20-0

>  <ALogP> (1,370)
3.124

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1

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4

>  <Name> (1,370)
S4658 Hydroquinidine.cdx

$$$$
S4646 Ciclesonide.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,371)
1371

>  <Formula> (1,371)
C32H44O7

>  <MolWeight> (1,371)
540.68756

>  <Item Name> (1,371)
Ciclesonide

>  <Catalog Number> (1,371)
S4646

>  <Synonyms> (1,371)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (1,371)
Others

>  <Form> (1,371)
Free Base

>  <URL> (1,371)
http://www.selleckchem.com/products/ciclesonide.html

>  <CAS Number> (1,371)
126544-47-6

>  <ALogP> (1,371)
4.696

>  <HBA_Count> (1,371)
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>  <HBD_Count> (1,371)
1

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>  <Name> (1,371)
S4646 Ciclesonide.cdx

$$$$
S4637 Prasugrel Hydrochloride.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,372)
1372

>  <Formula> (1,372)
C20H21ClFNO3S

>  <MolWeight> (1,372)
409.9020432

>  <Item Name> (1,372)
Prasugrel Hydrochloride

>  <Catalog Number> (1,372)
S4637

>  <Synonyms> (1,372)
Prasugrel HCl, LY 640315

>  <Target> (1,372)
P2 Receptor

>  <Form> (1,372)
hydrochloride

>  <URL> (1,372)
http://www.selleckchem.com/products/prasugrel-hydrochloride.html

>  <CAS Number> (1,372)
389574-19-0

>  <ALogP> (1,372)
4.183

>  <HBA_Count> (1,372)
3

>  <HBD_Count> (1,372)
0

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6

>  <Name> (1,372)
S4637 Prasugrel Hydrochloride.cdx

$$$$
S4695 D panthenol.cdx
csChFnd80/08041714322D

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1373

>  <Formula> (1,373)
C9H19NO4

>  <MolWeight> (1,373)
205.25146

>  <Item Name> (1,373)
D panthenol

>  <Catalog Number> (1,373)
S4695

>  <Synonyms> (1,373)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (1,373)
Vitamin

>  <Form> (1,373)
Free Base

>  <URL> (1,373)
http://www.selleckchem.com/products/d-panthenol.html

>  <CAS Number> (1,373)
81-13-0

>  <ALogP> (1,373)
-1.266

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4

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6

>  <Name> (1,373)
S4695 D panthenol.cdx

$$$$
S4682 Loxoprofen.cdx
csChFnd80/08041714322D

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 14 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,374)
1374

>  <Formula> (1,374)
C15H18O3

>  <MolWeight> (1,374)
246.30162

>  <Item Name> (1,374)
Loxoprofen

>  <Catalog Number> (1,374)
S4682

>  <Synonyms> (1,374)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (1,374)
COX

>  <Form> (1,374)
Free Base

>  <URL> (1,374)
http://www.selleckchem.com/products/loxoprofen.html

>  <CAS Number> (1,374)
68767-14-6

>  <ALogP> (1,374)
2.936

>  <HBA_Count> (1,374)
2

>  <HBD_Count> (1,374)
0

>  <Num_RotatableBonds> (1,374)
4

>  <Name> (1,374)
S4682 Loxoprofen.cdx

$$$$
S4680 Protirelin.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,375)
1375

>  <Formula> (1,375)
C16H22N6O4

>  <MolWeight> (1,375)
362.38368

>  <Item Name> (1,375)
Protirelin

>  <Catalog Number> (1,375)
S4680

>  <Synonyms> (1,375)
Thyroliberin, Lopremone, Synthetic TRH, Thyrotropin-releasing hormone, Rifathyroin

>  <Target> (1,375)
Others

>  <Form> (1,375)
Free Base

>  <URL> (1,375)
http://www.selleckchem.com/products/protirelin.html

>  <CAS Number> (1,375)
24305-27-9

>  <ALogP> (1,375)
-2.391

>  <HBA_Count> (1,375)
5

>  <HBD_Count> (1,375)
4

>  <Num_RotatableBonds> (1,375)
6

>  <Name> (1,375)
S4680 Protirelin.cdx

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/08041714322D

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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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  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,376)
1376

>  <Formula> (1,376)
C18H20N3NaO3S

>  <MolWeight> (1,376)
381.42447

>  <Item Name> (1,376)
Rebeprazole sodium

>  <Catalog Number> (1,376)
S4665

>  <Synonyms> (1,376)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (1,376)
Proton Pump

>  <Form> (1,376)
sodium salt

>  <URL> (1,376)
http://www.selleckchem.com/products/rebeprazole-sodium.html

>  <CAS Number> (1,376)
117976-90-6

>  <ALogP> (1,376)
2.47

>  <HBA_Count> (1,376)
5

>  <HBD_Count> (1,376)
0

>  <Num_RotatableBonds> (1,376)
8

>  <Name> (1,376)
S4665 Rebeprazole sodium.cdx

$$$$
S4663 Fusidate Sodium.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,377)
1377

>  <Formula> (1,377)
C31H47NaO6

>  <MolWeight> (1,377)
538.69105

>  <Item Name> (1,377)
Fusidate Sodium

>  <Catalog Number> (1,377)
S4663

>  <Synonyms> (1,377)
Fucidin, Sodium fusidate, SQ-16360

>  <Target> (1,377)
Antifection

>  <Form> (1,377)
sodium salt

>  <URL> (1,377)
http://www.selleckchem.com/products/fusidate-sodium.html

>  <CAS Number> (1,377)
751-94-0

>  <ALogP> (1,377)
3.623

>  <HBA_Count> (1,377)
2

>  <HBD_Count> (1,377)
2

>  <Num_RotatableBonds> (1,377)
6

>  <Name> (1,377)
S4663 Fusidate Sodium.cdx

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/08041714322D

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>  <Formula> (1,378)
C9H5ClINO

>  <MolWeight> (1,378)
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>  <Item Name> (1,378)
Clioquinol

>  <Catalog Number> (1,378)
S4601

>  <Synonyms> (1,378)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (1,378)
Antifection

>  <Form> (1,378)
Free Base

>  <URL> (1,378)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

>  <CAS Number> (1,378)
130-26-7

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>  <Name> (1,378)
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx

$$$$
S4685 Efavirenz.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,379)
1379

>  <Formula> (1,379)
C14H9ClF3NO2

>  <MolWeight> (1,379)
315.6749696

>  <Item Name> (1,379)
Efavirenz

>  <Catalog Number> (1,379)
S4685

>  <Synonyms> (1,379)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (1,379)
Reverse Transcriptase

>  <Form> (1,379)
Free Base

>  <URL> (1,379)
http://www.selleckchem.com/products/efavirenz.html

>  <CAS Number> (1,379)
154598-52-4

>  <ALogP> (1,379)
4.381

>  <HBA_Count> (1,379)
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>  <HBD_Count> (1,379)
1

>  <Num_RotatableBonds> (1,379)
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>  <Name> (1,379)
S4685 Efavirenz.cdx

$$$$
S4696 ArbinoxaMine Maleate.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,380)
1380

>  <Formula> (1,380)
C20H23ClN2O5

>  <MolWeight> (1,380)
406.86002

>  <Item Name> (1,380)
arbinoxaMine Maleate

>  <Catalog Number> (1,380)
S4696

>  <Synonyms> (1,380)
N/A

>  <Target> (1,380)
Histamine Receptor

>  <Form> (1,380)
maleate

>  <URL> (1,380)
http://www.selleckchem.com/products/arbinoxamine-maleate.html

>  <CAS Number> (1,380)
3505-38-2

>  <ALogP> (1,380)
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>  <HBD_Count> (1,380)
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>  <Name> (1,380)
S4696 ArbinoxaMine Maleate.cdx

$$$$
S4688 Perampanel.cdx
csChFnd80/08041714322D

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1381

>  <Formula> (1,381)
C23H15N3O

>  <MolWeight> (1,381)
349.3847

>  <Item Name> (1,381)
Perampanel

>  <Catalog Number> (1,381)
S4688

>  <Synonyms> (1,381)
Fycompa

>  <Target> (1,381)
GluR

>  <Form> (1,381)
Free Base

>  <URL> (1,381)
http://www.selleckchem.com/products/perampanel.html

>  <CAS Number> (1,381)
380917-97-5

>  <ALogP> (1,381)
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>  <HBD_Count> (1,381)
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>  <Name> (1,381)
S4688 Perampanel.cdx

$$$$
S4669 Benzocaine hydrochloride.cdx
csChFnd80/08041714322D

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>  <Mol_ID> (1,382)
1382

>  <Formula> (1,382)
C9H12ClNO2

>  <MolWeight> (1,382)
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>  <Item Name> (1,382)
Benzocaine hydrochloride

>  <Catalog Number> (1,382)
S4669

>  <Synonyms> (1,382)
Ethyl 4-aminobenzoate hydrochloride, Benzocaine HCl, Ethyl p-aminobenzoate hydrochloride

>  <Target> (1,382)
Sodium Channel

>  <Form> (1,382)
hydrochloride

>  <URL> (1,382)
http://www.selleckchem.com/products/benzocaine-hydrochloride.html

>  <CAS Number> (1,382)
23239-88-5

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1

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>  <Name> (1,382)
S4669 Benzocaine hydrochloride.cdx

$$$$
S4668 Procaine.cdx
csChFnd80/08041714322D

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Procaine

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Procaine, Novocaine, Vitamin H3, Duracaine, Spinocaine

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Sodium Channel

>  <Form> (1,383)
Free Base

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S4667

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Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (1,384)
Others

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hydrochloride

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S4667 Lidocaine hydrochloride.cdx

$$$$
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csChFnd80/08041714322D

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>  <Formula> (1,385)
C19H27NO3

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>  <Item Name> (1,385)
Tetrabenazine (Nitoman, Xenazine)

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S1789

>  <Synonyms> (1,385)
N/A

>  <Target> (1,385)
5-alpha Reductase

>  <Form> (1,385)
Free Base

>  <URL> (1,385)
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58-46-8

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XENAZINE (tetrabenazine).cdx

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S4690 Vitamin E.cdx
csChFnd80/08041714322D

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Vitamin E

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Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

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COX,VEGFR

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Free Base

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S4690 Vitamin E.cdx

$$$$
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C24H40O4

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Deoxycholate, Desoxycholic acid, Cholerebic, Cholorebic

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Free Base

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S4689 Deoxycholic acid.cdx

$$$$
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 10  6  1  0  0  0  0
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  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,388)
1388

>  <Formula> (1,388)
C18H27N3O3

>  <MolWeight> (1,388)
333.42528

>  <Item Name> (1,388)
Saxagliptin hydrate

>  <Catalog Number> (1,388)
S4697

>  <Synonyms> (1,388)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (1,388)
DPP-4

>  <Form> (1,388)
hydrate

>  <URL> (1,388)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

>  <CAS Number> (1,388)
945667-22-1

>  <ALogP> (1,388)
0.068

>  <HBA_Count> (1,388)
1

>  <HBD_Count> (1,388)
1

>  <Num_RotatableBonds> (1,388)
2

>  <Name> (1,388)
S4697 Saxagliptin hydrate.cdx

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/08041714322D

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 28 29  1  0  0  0  0
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 30 25  1  0  0  0  0
A   31
2.5HBr
M  END
>  <Mol_ID> (1,389)
1389

>  <Formula> (1,389)
C22H30N6ORS

>  <MolWeight> (1,389)
426.5782

>  <Item Name> (1,389)
Teneligliptin hydrobromide

>  <Catalog Number> (1,389)
S4636

>  <Synonyms> (1,389)
Teneligliptin hydrobromide anhydrous

>  <Target> (1,389)
DPP-4

>  <Form> (1,389)
hydrobromide

>  <URL> (1,389)
http://www.selleckchem.com/products/teneligliptin-hydrobromide.html

>  <CAS Number> (1,389)
906093-29-6

>  <ALogP> (1,389)
2.645

>  <HBA_Count> (1,389)
2

>  <HBD_Count> (1,389)
1

>  <Num_RotatableBonds> (1,389)
4

>  <Name> (1,389)
S4636 Teneligliptin hydrobromide.cdx

$$$$
S4671 Cefradine.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,390)
1390

>  <Formula> (1,390)
C16H19N3O4S

>  <MolWeight> (1,390)
349.40476

>  <Item Name> (1,390)
Cefradine

>  <Catalog Number> (1,390)
S4671

>  <Synonyms> (1,390)
Cephradine, Sefril, Anspor, Cephradin, Velosef

>  <Target> (1,390)
Antifection

>  <Form> (1,390)
Free Base

>  <URL> (1,390)
http://www.selleckchem.com/products/cefradine.html

>  <CAS Number> (1,390)
38821-53-3

>  <ALogP> (1,390)
-2.277

>  <HBA_Count> (1,390)
3

>  <HBD_Count> (1,390)
2

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4

>  <Name> (1,390)
S4671 Cefradine.cdx

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,391)
1391

>  <Formula> (1,391)
C26H27F4N3O7

>  <MolWeight> (1,391)
569.5020928

>  <Item Name> (1,391)
Emricasan (IDN-6556, PF-03491390)

>  <Catalog Number> (1,391)
S7775

>  <Synonyms> (1,391)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (1,391)
Caspase

>  <Form> (1,391)
Free Base

>  <URL> (1,391)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

>  <CAS Number> (1,391)
254750-02-2

>  <ALogP> (1,391)
3.017

>  <HBA_Count> (1,391)
6

>  <HBD_Count> (1,391)
3

>  <Num_RotatableBonds> (1,391)
12

>  <Name> (1,391)
Emricasan (IDN-6556, PF-03491390).cdx

$$$$
Atazanavir.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,392)
1392

>  <Formula> (1,392)
C38H52N6O7

>  <MolWeight> (1,392)
704.85548

>  <Item Name> (1,392)
Atazanavir

>  <Catalog Number> (1,392)
S4662

>  <Synonyms> (1,392)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (1,392)
HIV Protease

>  <Form> (1,392)
Free Base

>  <URL> (1,392)
http://www.selleckchem.com/products/atazanavir-reyataz.html

>  <CAS Number> (1,392)
198904-31-3

>  <ALogP> (1,392)
4.69

>  <HBA_Count> (1,392)
7

>  <HBD_Count> (1,392)
5

>  <Num_RotatableBonds> (1,392)
18

>  <Name> (1,392)
Atazanavir.cdx

$$$$
Polymyxin B sulphate.cdx
csChFnd80/08041714322D

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Polymyxin B sulphate

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AChR

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Tazobactam.cdx
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$$$$
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N/A

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Topoisomerases

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476-66-4

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Ellagic acid.cdx

$$$$
ofloxacin.cdx
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IRBESARTAN (irbesartan).cdx

$$$$
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csChFnd80/08041714322D

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S1509

>  <Synonyms> (1,415)
Chibroxin, MK-366, Baccidal, Sebercim, Zoroxin

>  <Target> (1,415)
Others

>  <Form> (1,415)
Free Base

>  <URL> (1,415)
http://www.selleckchem.com/products/Norfloxacin(Norxacin).html

>  <CAS Number> (1,415)
70458-96-7

>  <ALogP> (1,415)
-1.411

>  <Num_RotatableBonds> (1,415)
3

>  <Name> (1,415)
CHIBROXIN (norfloxacin).cdx

$$$$
Amikacin hydrate.cdx
csChFnd80/08041714322D

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A   42
R
M  END
>  <Mol_ID> (1,416)
1416

>  <Formula> (1,416)
C22H45N5O14R

>  <MolWeight> (1,416)
603.6178

>  <Item Name> (1,416)
Amikacin hydrate

>  <Catalog Number> (1,416)
S3122

>  <Synonyms> (1,416)
N/A

>  <Target> (1,416)
Antifection

>  <Form> (1,416)
Hydrate

>  <URL> (1,416)
http://www.selleckchem.com/products/amikacin-hydrate.html

>  <CAS Number> (1,416)
1257517-67-1

>  <ALogP> (1,416)
-7.899

>  <Num_RotatableBonds> (1,416)
10

>  <Name> (1,416)
Amikacin hydrate.cdx

$$$$
Vinblastine sulfate.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,417)
1417

>  <Formula> (1,417)
C46H60N4O13S

>  <MolWeight> (1,417)
909.0526

>  <Item Name> (1,417)
Vinblastine sulfate

>  <Catalog Number> (1,417)
S4505

>  <Synonyms> (1,417)
NSC49842

>  <Target> (1,417)
Microtubule Associated

>  <Form> (1,417)
Free Base

>  <URL> (1,417)
http://www.selleckchem.com/products/vinblastine-sulfate.html

>  <CAS Number> (1,417)
143-67-9

>  <ALogP> (1,417)
4.28

>  <HBA_Count> (1,417)
7

>  <HBD_Count> (1,417)
1

>  <Num_RotatableBonds> (1,417)
10

$$$$
Imiquimod.cdx
csChFnd80/08041714322D

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M  END
>  <Mol_ID> (1,418)
1418

>  <Formula> (1,418)
C14H16N4

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240.30364

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Imiquimod

>  <Catalog Number> (1,418)
S1211

>  <Synonyms> (1,418)
Aldara

>  <Target> (1,418)
Immunology & Inflammation related

>  <Form> (1,418)
Free Base

>  <URL> (1,418)
http://www.selleckchem.com/products/Imiquimod.html

>  <CAS Number> (1,418)
99011-02-6

>  <ALogP> (1,418)
2.722

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>  <HBD_Count> (1,418)
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2

$$$$
ALENDRONATE SODIUM (alendronate sodium).cdx
csChFnd80/08041714322D

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C4H19NNaO10P2

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326.131652

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Alendronate sodium trihydrate

>  <Catalog Number> (1,419)
S1624

>  <Synonyms> (1,419)
N/A

>  <Target> (1,419)
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>  <Form> (1,419)
Sodium Salt

>  <URL> (1,419)
http://www.selleckchem.com/products/Alendronate-Sodium(Fosamax).html

>  <CAS Number> (1,419)
121268-17-5

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>  <Name> (1,419)
ALENDRONATE SODIUM (alendronate sodium).cdx

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/08041714322D

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>  <Formula> (1,420)
C10H13NO4

>  <MolWeight> (1,420)
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>  <Item Name> (1,420)
Methyldopa (Aldomet)

>  <Catalog Number> (1,420)
S1642

>  <Synonyms> (1,420)
Aldoril

>  <Target> (1,420)
Others

>  <Form> (1,420)
Free Base

>  <URL> (1,420)
http://www.selleckchem.com/products/Methyldopa(Aldomet).html

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555-30-6

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-1.778

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>  <Name> (1,420)
ALDOMET (methyldopa).cdx

$$$$
DEMADEX (torsemide).cdx
csChFnd80/08041714322D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
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1421

>  <Formula> (1,421)
C16H20N4O3S

>  <MolWeight> (1,421)
348.42

>  <Item Name> (1,421)
Torsemide (Demadex)

>  <Catalog Number> (1,421)
S1698

>  <Synonyms> (1,421)
Demadex

>  <Target> (1,421)
Others

>  <Form> (1,421)
Free Base

>  <URL> (1,421)
http://www.selleckchem.com/products/Torsemide(Demadex).html

>  <CAS Number> (1,421)
56211-40-6

>  <ALogP> (1,421)
2.133

>  <Num_RotatableBonds> (1,421)
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>  <Name> (1,421)
DEMADEX (torsemide).cdx

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/08041714322D

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1422

>  <Formula> (1,422)
C24H30O6

>  <MolWeight> (1,422)
414.4914

>  <Item Name> (1,422)
Eplerenone

>  <Catalog Number> (1,422)
S1707

>  <Synonyms> (1,422)
Inspra

>  <Target> (1,422)
Glucocorticoid Receptor

>  <Form> (1,422)
Free Base

>  <URL> (1,422)
http://www.selleckchem.com/products/Eplerenone(Inspra).html

>  <CAS Number> (1,422)
107724-20-9

>  <ALogP> (1,422)
2.16

>  <Num_RotatableBonds> (1,422)
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>  <Name> (1,422)
EPLERENONE (eplerenone).cdx

$$$$
R 788.cdx
csChFnd80/08041714322D

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N/A

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Syk

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Disodium Salt

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1025687-58-4

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R 788.cdx

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csChFnd80/08041714322D

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Taladegib (LY2940680)

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N/A

>  <Target> (1,424)
Hedgehog, Smoothened

>  <Form> (1,424)
Free Base

>  <URL> (1,424)
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1258861-20-9

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3.cdx

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Meclizine dihydrochloride.cdx
csChFnd80/08041714322D

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Meclizine dihydrochloride

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S1986

>  <Synonyms> (1,425)
N/A

>  <Target> (1,425)
Others

>  <Form> (1,425)
Dihydrochloride

>  <URL> (1,425)
http://www.selleckchem.com/products/meclizine-dihydrochloride.html

>  <CAS Number> (1,425)
1104-22-9

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Meclizine dihydrochloride.cdx

$$$$
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csChFnd80/08041714322D

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Trazodone hydrochloride (Desyrel)

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S2582

>  <Synonyms> (1,426)
N/A

>  <Target> (1,426)
5-HT Receptor

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Hydrochloride

>  <URL> (1,426)
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25332-39-2

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Trazodone hydrochloride.cdx

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csChFnd80/08041714322D

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csChFnd80/08041714322D

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csChFnd80/08041714322D

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Vinpocetine (Cavinton)

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Sodium Channel

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Vinpocetine.cdx

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csChFnd80/08041714322D

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>  <Target> (1,430)
Cannabinoid Receptor

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CP 945598 hydrochloride.cdx

$$$$
Chlortetracycline HCl.cdx
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M  END
>  <Mol_ID> (1,431)
1431

>  <Formula> (1,431)
C22H24Cl2N2O8

>  <MolWeight> (1,431)
515.34056

>  <Item Name> (1,431)
Chlortetracycline HCl

>  <Catalog Number> (1,431)
S4156

>  <Synonyms> (1,431)
N/A

>  <Target> (1,431)
Antifection

>  <Form> (1,431)
Hydrochloride

>  <URL> (1,431)
http://www.selleckchem.com/products/chlortetracycline-hcl.html

>  <CAS Number> (1,431)
64-72-2

>  <ALogP> (1,431)
0.152

>  <Num_RotatableBonds> (1,431)
2

>  <Name> (1,431)
Chlortetracycline HCl.cdx

$$$$
Colistin sulfate.cdx
csChFnd80/08041714322D

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INVEGA (paliperidone).cdx
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s4030.cdx

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HIF

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$$$$
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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
 12 14  2  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
 11 20  1  6  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 13  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,438)
1438

>  <Formula> (1,438)
C20H28ClN3O6

>  <MolWeight> (1,438)
441.90582

>  <Item Name> (1,438)
Imidapril HCl

>  <Catalog Number> (1,438)
S2109

>  <Target> (1,438)
RAAS

>  <Form> (1,438)
Hydrochloride

>  <URL> (1,438)
http://www.selleckchem.com/products/imidapril-tanatril.html

>  <CAS Number> (1,438)
89371-37-9

>  <ALogP> (1,438)
-1.197

>  <HBA_Count> (1,438)
5

>  <HBD_Count> (1,438)
1

>  <Num_RotatableBonds> (1,438)
10

>  <Name> (1,438)
Imidapril HCl

$$$$
S4678 Povidone iodine.cdx
csChFnd80/08041714322D

 12 10  0  0  0  0  0  0  0  0999 V2000
    0.0756    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    2.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0779    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951    2.4063    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
A   11
n
A   12
xI2
M  END
>  <Mol_ID> (1,439)
1439

>  <Formula> (1,439)
C8H15NOR2

>  <MolWeight> (1,439)
141.2108

>  <Item Name> (1,439)
Povidone iodine

>  <Catalog Number> (1,439)
S4678

>  <Synonyms> (1,439)
Betadine, PVP iodine, PVP-I, Isodine

>  <Target> (1,439)
Antifection

>  <Form> (1,439)
Free Base

>  <URL> (1,439)
http://www.selleckchem.com/products/povidone-iodine.html

>  <CAS Number> (1,439)
25655-41-8

>  <ALogP> (1,439)
0

>  <HBA_Count> (1,439)
0

>  <HBD_Count> (1,439)
0

>  <Num_RotatableBonds> (1,439)
0

$$$$
Propafenone(Rytmonorm) HCl.cdx
csChFnd80/08041714322D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2666    0.6392    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,440)
1440

>  <Formula> (1,440)
C21H28ClNO3

>  <MolWeight> (1,440)
377.90492

>  <Item Name> (1,440)
Propafenone HCl

>  <Catalog Number> (1,440)
S2500

>  <Synonyms> (1,440)
Rythmol SR, Rytmonorm

>  <Target> (1,440)
Sodium Channel

>  <Form> (1,440)
Hydrochloride

>  <URL> (1,440)
http://www.selleckchem.com/products/Propafenone(Rytmonorm).html

>  <CAS Number> (1,440)
34183-22-7

>  <ALogP> (1,440)
3.673

>  <HBA_Count> (1,440)
2

>  <HBD_Count> (1,440)
2

>  <Num_RotatableBonds> (1,440)
11

$$$$
Prochlorperazine dimaleate salt.cdx
csChFnd80/08041714322D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8816    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.4816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9805    6.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1899    7.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7734    7.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7756    8.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9849    9.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1921    8.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9871   11.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9784    5.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4802    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6895    2.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2731    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2753    3.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6917    3.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4868    5.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4780    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  1 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 14  2  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 34 35  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 34 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,441)
1441

>  <Formula> (1,441)
C28H32ClN3O8S

>  <MolWeight> (1,441)
606.08698

>  <Item Name> (1,441)
Prochlorperazine dimaleate salt

>  <Catalog Number> (1,441)
S4631

>  <Synonyms> (1,441)
Prochlorperazin, Compazine, Capazine, Stemetil

>  <Target> (1,441)
Dopamine Receptor

>  <Form> (1,441)
dimaleate

>  <URL> (1,441)
http://www.selleckchem.com/products/prochlorperazine.html

>  <CAS Number> (1,441)
84-02-6

>  <ALogP> (1,441)
-1.295

>  <HBA_Count> (1,441)
4

>  <HBD_Count> (1,441)
0

>  <Num_RotatableBonds> (1,441)
8

$$$$
Acetaminophen.cdx
csChFnd80/08041714322D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6408    0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    2.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    2.8173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    0.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,442)
1442

>  <Formula> (1,442)
C8H9NO2

>  <MolWeight> (1,442)
151.16256

>  <Item Name> (1,442)
Acetaminophen

>  <Catalog Number> (1,442)
S1634

>  <Synonyms> (1,442)
N/A

>  <Target> (1,442)
COX

>  <Form> (1,442)
Free Base

>  <URL> (1,442)
http://www.selleck.cn/products/Acetaminophen(Tylenol).html

>  <CAS Number> (1,442)
103-90-2,16958-94-4

>  <ALogP> (1,442)
0.708

>  <HBA_Count> (1,442)
1

>  <HBD_Count> (1,442)
2

>  <Num_RotatableBonds> (1,442)
1

$$$$
