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csChFnd80/05221717132D

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Src

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M  END
>  <Mol_ID> (4)
26

>  <Formula> (4)
C51H79NO13

>  <MolWeight> (4)
914.17186

>  <Item Name> (4)
Rapamycin (Sirolimus)

>  <Catalog Number> (4)
S1039

>  <Synonyms> (4)
N/A

>  <Target> (4)
mTOR

>  <Form> (4)
Free Base

>  <URL> (4)
http://www.selleckchem.com/products/Rapamycin.html

>  <CAS Number> (4)
53123-88-9

>  <ALogP> (4)
6.295

>  <HBA_Count> (4)
10

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2

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6

>  <Name> (4)
RAPAMYCIN.cdx

$$$$

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M  END
>  <Mol_ID> (5)
28

>  <Formula> (5)
C26H33FN4O7

>  <MolWeight> (5)
532.5612232

>  <Item Name> (5)
Sunitinib Malate (Sutent)

>  <Catalog Number> (5)
S1042

>  <Synonyms> (5)
SU-11248

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

>  <Form> (5)
Malate

>  <URL> (5)
http://www.selleckchem.com/products/Sunitinib-Malate-(Sutent).html

>  <CAS Number> (5)
341031-54-7

>  <ALogP> (5)
-1.049

>  <HBA_Count> (5)
4

>  <HBD_Count> (5)
4

>  <Num_RotatableBonds> (5)
10

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (6)
49

>  <Formula> (6)
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>  <MolWeight> (6)
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>  <Item Name> (6)
SU11274

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S1080

>  <Synonyms> (6)
PKI-SU11274

>  <Target> (6)
c-Met

>  <Form> (6)
Free Base

>  <URL> (6)
http://www.selleckchem.com/products/SU11274.html

>  <CAS Number> (6)
658084-23-2

>  <ALogP> (6)
3.477

>  <HBA_Count> (6)
4

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2

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5

>  <Name> (6)
untitled.cdx

$$$$
untitled.cdx
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>  <Mol_ID> (11)
125

>  <Formula> (11)
C33H38N4O6

>  <MolWeight> (11)
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Irinotecan

>  <Catalog Number> (11)
S1198

>  <Synonyms> (11)
Camptosar, Campto

>  <Target> (11)
Topoisomerase

>  <Form> (11)
Free Base

>  <URL> (11)
http://www.selleckchem.com/products/Irinotecan.html

>  <CAS Number> (11)
97682-44-5

>  <ALogP> (11)
3.686

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0

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Irinotecan.cdx

$$$$
Cladribine.cdx
csChFnd80/05221717132D

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>  <Mol_ID> (12)
126

>  <Formula> (12)
C10H12ClN5O3

>  <MolWeight> (12)
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>  <Item Name> (12)
Cladribine

>  <Catalog Number> (12)
S1199

>  <Synonyms> (12)
Leustatin

>  <Target> (12)
DNA/RNA Synthesis

>  <Form> (12)
Free Base

>  <URL> (12)
http://www.selleckchem.com/products/Cladribine.html

>  <CAS Number> (12)
4291-63-8

>  <ALogP> (12)
-0.259

>  <HBA_Count> (12)
4

>  <HBD_Count> (12)
3

>  <Num_RotatableBonds> (12)
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>  <Name> (12)
Cladribine.cdx

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/05221717132D

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>  <Mol_ID> (13)
131

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C27H30ClNO11

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>  <Item Name> (13)
Doxorubicin (Adriamycin) HCl

>  <Catalog Number> (13)
S1208

>  <Synonyms> (13)
N/A

>  <Target> (13)
Topoisomerase

>  <Form> (13)
Hydrochloride

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

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25316-40-9

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0.338

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Adriamycin (Doxorubicin Hydrochloride).cdx

$$$$
Letrozole.cdx
csChFnd80/05221717132D

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>  <Mol_ID> (14)
148

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C17H11N5

>  <MolWeight> (14)
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>  <Item Name> (14)
Letrozole

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S1235

>  <Synonyms> (14)
Femara, Piroxicam

>  <Target> (14)
Aromatase

>  <Form> (14)
Free Base

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

>  <CAS Number> (14)
112809-51-5

>  <ALogP> (14)
2.749

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0

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>  <Name> (14)
Letrozole.cdx

$$$$
Celecoxib.cdx
csChFnd80/05221717132D

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>  <Mol_ID> (15)
162

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C17H14F3N3O2S

>  <MolWeight> (15)
381.3721696

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Celecoxib

>  <Catalog Number> (15)
S1261

>  <Synonyms> (15)
Celebrex, Celebra

>  <Target> (15)
COX

>  <Form> (15)
Free Base

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

>  <CAS Number> (15)
169590-42-5

>  <ALogP> (15)
4.428

>  <HBA_Count> (15)
3

>  <HBD_Count> (15)
1

>  <Num_RotatableBonds> (15)
4

>  <Name> (15)
Celecoxib.cdx

$$$$
PD173074.cdx
csChFnd80/05221717132D

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M  END
>  <Mol_ID> (16)
164

>  <Formula> (16)
C28H41N7O3

>  <MolWeight> (16)
523.67024

>  <Item Name> (16)
PD173074

>  <Catalog Number> (16)
S1264

>  <Synonyms> (16)
N/A

>  <Target> (16)
FGFR, VEGFR

>  <Form> (16)
Free Base

>  <URL> (16)
http://www.selleckchem.com/products/PD-173074.html

>  <CAS Number> (16)
219580-11-7

>  <ALogP> (16)
4.313

>  <HBA_Count> (16)
6

>  <HBD_Count> (16)
3

>  <Num_RotatableBonds> (16)
13

>  <Name> (16)
PD173074.cdx

$$$$
Asenapine maleate.cdx
csChFnd80/05221717132D

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M  END
>  <Mol_ID> (17)
171

>  <Formula> (17)
C21H20ClNO5

>  <MolWeight> (17)
401.8402

>  <Item Name> (17)
Asenapine maleate

>  <Catalog Number> (17)
S1283

>  <Synonyms> (17)
Saphris

>  <Target> (17)
Adrenergic Receptor, 5-HT Receptor

>  <Form> (17)
Maleate

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

>  <CAS Number> (17)
65576-45-6, 135883-08-8 (Maleic acid)

>  <ALogP> (17)
0.883

>  <HBA_Count> (17)
3

>  <HBD_Count> (17)
0

>  <Num_RotatableBonds> (17)
2

>  <Name> (17)
Asenapine maleate.cdx

$$$$
Benazepril hydrochloride.cdx
csChFnd80/05221717132D

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>  <Mol_ID> (18)
172

>  <Formula> (18)
C24H29ClN2O5

>  <MolWeight> (18)
460.95046

>  <Item Name> (18)
Benazepril hydrochloride

>  <Catalog Number> (18)
S1284

>  <Synonyms> (18)
Lotensin

>  <Target> (18)
RAAS

>  <Form> (18)
Hydrochloride

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

>  <CAS Number> (18)
86541-74-4

>  <ALogP> (18)
1.003

>  <HBA_Count> (18)
4

>  <HBD_Count> (18)
1

>  <Num_RotatableBonds> (18)
10

>  <Name> (18)
Benazepril hydrochloride.cdx

$$$$
CETIRIZINE DI HCL.cdx
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M  END
>  <Mol_ID> (19)
177

>  <Formula> (19)
C21H27Cl3N2O3

>  <MolWeight> (19)
461.80968

>  <Item Name> (19)
Cetirizine Dihydrochloride

>  <Catalog Number> (19)
S1291

>  <Synonyms> (19)
Zyrtec, Reactine

>  <Target> (19)
Histamine Receptor

>  <Form> (19)
Dihydrochloride

>  <URL> (19)
http://www.selleckchem.com/products/Cetirizine-di-hcl.html

>  <CAS Number> (19)
83881-52-1

>  <ALogP> (19)
1.217

>  <HBA_Count> (19)
2

>  <HBD_Count> (19)
0

>  <Num_RotatableBonds> (19)
8

>  <Name> (19)
CETIRIZINE DI HCL.cdx

$$$$
Cilostazol.cdx
csChFnd80/05221717132D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (20)
211

>  <Formula> (20)
C20H27N5O2

>  <MolWeight> (20)
369.46068

>  <Item Name> (20)
Cilostazol

>  <Catalog Number> (20)
S1294

>  <Synonyms> (20)
Pletal

>  <Target> (20)
PDE

>  <Form> (20)
Free Base

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

>  <CAS Number> (20)
73963-72-1

>  <ALogP> (20)
3.23

>  <HBA_Count> (20)
5

>  <HBD_Count> (20)
1

>  <Num_RotatableBonds> (20)
7

>  <Name> (20)
Cilostazol.cdx

$$$$
Doxazosin mesylate.cdx
csChFnd80/05221717132D

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M  END
>  <Mol_ID> (21)
224

>  <Formula> (21)
C24H29N5O8S

>  <MolWeight> (21)
547.58076

>  <Item Name> (21)
Doxazosin mesylate

>  <Catalog Number> (21)
S1324

>  <Synonyms> (21)
Cardura, Carduran

>  <Target> (21)
Adrenergic Receptor

>  <Form> (21)
Mesylate

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

>  <CAS Number> (21)
77883-43-3

>  <ALogP> (21)
2.071

>  <HBA_Count> (21)
7

>  <HBD_Count> (21)
1

>  <Num_RotatableBonds> (21)
4

>  <Name> (21)
Doxazosin mesylate.cdx

$$$$
Etodolac.cdx
csChFnd80/05221717132D

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M  END
>  <Mol_ID> (22)
225

>  <Formula> (22)
C17H21NO3

>  <MolWeight> (22)
287.35354

>  <Item Name> (22)
Etodolac (Lodine)

>  <Catalog Number> (22)
S1328

>  <Synonyms> (22)
Lodine, Lodine XL

>  <Target> (22)
COX
COX

>  <Form> (22)
Free Base

>  <URL> (22)
http://www.selleckchem.com/products/Etodolac.html

>  <CAS Number> (22)
41340-25-4

>  <ALogP> (22)
3.723

>  <HBA_Count> (22)
2

>  <HBD_Count> (22)
1

>  <Num_RotatableBonds> (22)
4

>  <Name> (22)
Etodolac.cdx

$$$$
Fluconazole.cdx
csChFnd80/05221717132D

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M  END
>  <Mol_ID> (23)
227

>  <Formula> (23)
C13H12F2N6O

>  <MolWeight> (23)
306.2707864

>  <Item Name> (23)
Fluconazole

>  <Catalog Number> (23)
S1331

>  <Synonyms> (23)
Diflucan, Trican, Alfumet

>  <Target> (23)
P450 (e.g. CYP17)

>  <Form> (23)
Free Base

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

>  <CAS Number> (23)
86386-73-4

>  <ALogP> (23)
0.75

>  <HBA_Count> (23)
4

>  <HBD_Count> (23)
0

>  <Num_RotatableBonds> (23)
5

>  <Name> (23)
Fluconazole.cdx

$$$$
Lansoprazole.cdx
csChFnd80/05221717132D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (24)
237

>  <Formula> (24)
C16H14F3N3O2S

>  <MolWeight> (24)
369.3614696

>  <Item Name> (24)
Lansoprazole

>  <Catalog Number> (24)
S1354

>  <Synonyms> (24)
Prevacid, Prevacid NapraPAC, Prevacid SoluTab

>  <Target> (24)
Proton Pump

>  <Form> (24)
Free Base

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

>  <CAS Number> (24)
103577-45-3

>  <ALogP> (24)
3.442

>  <HBA_Count> (24)
4

>  <HBD_Count> (24)
1

>  <Num_RotatableBonds> (24)
6

>  <Name> (24)
Lansoprazole.cdx

$$$$
Tigecycline.cdx
csChFnd80/05221717132D

 44 47  0  0  0  0  0  0  0  0999 V2000
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 28 30  1  0  0  0  0
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M  END
>  <Mol_ID> (25)
268

>  <Formula> (25)
C29H39N5O8

>  <MolWeight> (25)
585.64866

>  <Item Name> (25)
Tigecycline

>  <Catalog Number> (25)
S1403

>  <Synonyms> (25)
Tygacil, GAR-936, WAY-GAR-936, TBG-MINO

>  <Target> (25)
Antifection

>  <Form> (25)
Free Base

>  <URL> (25)
http://www.selleckchem.com/products/Tigecycline.html

>  <CAS Number> (25)
220620-09-7

>  <ALogP> (25)
-0.381

>  <HBA_Count> (25)
4

>  <HBD_Count> (25)
6

>  <Num_RotatableBonds> (25)
7

>  <Name> (25)
Tigecycline.cdx

$$$$
Linezolid.cdx
csChFnd80/05221717132D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (26)
272

>  <Formula> (26)
C16H20FN3O4

>  <MolWeight> (26)
337.3461032

>  <Item Name> (26)
Linezolid (Zyvox)

>  <Catalog Number> (26)
S1408

>  <Synonyms> (26)
Zyvoxid, Zyvoxam

>  <Target> (26)
Antifection

>  <Form> (26)
Free Base

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

>  <CAS Number> (26)
165800-03-3

>  <ALogP> (26)
0.894

>  <HBA_Count> (26)
4

>  <HBD_Count> (26)
1

>  <Num_RotatableBonds> (26)
4

>  <Name> (26)
Linezolid.cdx

$$$$
Sildenafil citrate.cdx
csChFnd80/05221717132D

 46 48  0  0  0  0  0  0  0  0999 V2000
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   10.8081    4.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (27)
281

>  <Formula> (27)
C28H38N6O11S

>  <MolWeight> (27)
666.69992

>  <Item Name> (27)
Sildenafil citrate

>  <Catalog Number> (27)
S1431

>  <Synonyms> (27)
Viagra, Revatio

>  <Target> (27)
PDE

>  <Form> (27)
Citrate

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

>  <CAS Number> (27)
171599-83-0

>  <ALogP> (27)
-2.107

>  <HBA_Count> (27)
9

>  <HBD_Count> (27)
1

>  <Num_RotatableBonds> (27)
12

>  <Name> (27)
Sildenafil citrate.cdx

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/05221717132D

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    2.0115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.2358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (28)
286

>  <Formula> (28)
C17H28ClNO2

>  <MolWeight> (28)
313.86272

>  <Item Name> (28)
Venlafaxine HCl

>  <Catalog Number> (28)
S1441

>  <Synonyms> (28)
Effexor, Efexor

>  <Target> (28)
5-HT Receptor

>  <Form> (28)
Hydrochloride

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

>  <CAS Number> (28)
99300-78-4

>  <ALogP> (28)
3.404

>  <HBA_Count> (28)
1

>  <HBD_Count> (28)
0

>  <Num_RotatableBonds> (28)
5

>  <Name> (28)
Venlafaxine hydrochloride.cdx

$$$$
Voriconazole.cdx
csChFnd80/05221717132D

 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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  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
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 10 12  1  1  0  0  0
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M  END
>  <Mol_ID> (29)
287

>  <Formula> (29)
C16H14F3N5O

>  <MolWeight> (29)
349.3104696

>  <Item Name> (29)
Voriconazole

>  <Catalog Number> (29)
S1442

>  <Synonyms> (29)
Vfend

>  <Target> (29)
P450

>  <Form> (29)
Free Base

>  <URL> (29)
http://www.selleckchem.com/products/Voriconazole.html

>  <CAS Number> (29)
137234-62-9

>  <ALogP> (29)
2.071

>  <HBA_Count> (29)
4

>  <HBD_Count> (29)
0

>  <Num_RotatableBonds> (29)
5

>  <Name> (29)
Voriconazole.cdx

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/05221717132D

 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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 26 22  1  0  0  0  0
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 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (30)
289

>  <Formula> (30)
C21H22Cl2N4OS

>  <MolWeight> (30)
449.39658

>  <Item Name> (30)
Ziprasidone hydrochloride

>  <Catalog Number> (30)
S1444

>  <Synonyms> (30)
Geodon, Zeldox

>  <Target> (30)
5-HT Receptor,Dopamine Receptor

>  <Form> (30)
Hydrochloride

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

>  <CAS Number> (30)
122883-93-6

>  <ALogP> (30)
4.641

>  <HBA_Count> (30)
2

>  <HBD_Count> (30)
1

>  <Num_RotatableBonds> (30)
4

>  <Name> (30)
Ziprasidone hydrochloride.cdx

$$$$
TSU-68 (SU6668).cdx
csChFnd80/05221717132D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (31)
305

>  <Formula> (31)
C18H18N2O3

>  <MolWeight> (31)
310.34712

>  <Item Name> (31)
TSU-68 (SU6668, Orantinib)

>  <Catalog Number> (31)
S1470

>  <Synonyms> (31)
SU6668

>  <Target> (31)
VEGFR, PDGFR , FGFR

>  <Form> (31)
Free Base

>  <URL> (31)
http://www.selleckchem.com/products/TSU-68(SU6668).html

>  <CAS Number> (31)
252916-29-3

>  <ALogP> (31)
2.868

>  <HBA_Count> (31)
2

>  <HBD_Count> (31)
2

>  <Num_RotatableBonds> (31)
4

>  <Name> (31)
TSU-68 (SU6668).cdx

$$$$
PD318088.cdx
csChFnd80/05221717132D

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Factor Xa

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COX

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>  <Mol_ID> (36)
445

>  <Formula> (36)
C21H27N5O4S

>  <MolWeight> (36)
445.53518

>  <Item Name> (36)
Glipizide (Glucotrol)

>  <Catalog Number> (36)
S1715

>  <Synonyms> (36)
Glucotrol XL

>  <Target> (36)
Others

>  <Form> (36)
Free Base

>  <URL> (36)
http://www.selleckchem.com/products/Glipizide(Glucotrol).html

>  <CAS Number> (36)
29094-61-9

>  <ALogP> (36)
1.902

>  <HBA_Count> (36)
6

>  <HBD_Count> (36)
3

>  <Num_RotatableBonds> (36)
7

>  <Name> (36)
GLIPIZIDE (glipizide).cdx

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/05221717132D

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M  END
>  <Mol_ID> (37)
446

>  <Formula> (37)
C23H28ClN3O5S

>  <MolWeight> (37)
494.00352

>  <Item Name> (37)
Glyburide (Glibenclamide)

>  <Catalog Number> (37)
S1716

>  <Synonyms> (37)
Glibenclamide, Glycron, Glynase, Micronase, Daonil, Semi-Daonil, Euglucon, Delmide

>  <Target> (37)
Potassium Channel

>  <Form> (37)
Free Base

>  <URL> (37)
http://www.selleckchem.com/products/Glyburide(Diabeta).html

>  <CAS Number> (37)
10238-21-8

>  <ALogP> (37)
4.14

>  <HBA_Count> (37)
5

>  <HBD_Count> (37)
3

>  <Num_RotatableBonds> (37)
8

>  <Name> (37)
GLYBURIDE (glyburide).cdx

$$$$
Levonorgestrel.cdx
csChFnd80/05221717132D

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M  END
>  <Mol_ID> (38)
451

>  <Formula> (38)
C21H28O2

>  <MolWeight> (38)
312.44582

>  <Item Name> (38)
Levonorgestrel (Levonelle)

>  <Catalog Number> (38)
S1727

>  <Synonyms> (38)
Levonelle, D-Norgestrel, Levonova

>  <Target> (38)
Estrogen/progestogen Receptor

>  <Form> (38)
Free Base

>  <URL> (38)
http://www.selleckchem.com/products/Levonorgestrel(Levonelle).html

>  <CAS Number> (38)
797-63-7

>  <ALogP> (38)
4.771

>  <HBA_Count> (38)
1

>  <HBD_Count> (38)
0

>  <Num_RotatableBonds> (38)
1

>  <Name> (38)
Levonorgestrel.cdx

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/05221717132D

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M  END
>  <Mol_ID> (39)
452

>  <Formula> (39)
C15H22O3

>  <MolWeight> (39)
250.33338

>  <Item Name> (39)
Gemfibrozil (Lopid)

>  <Catalog Number> (39)
S1729

>  <Synonyms> (39)
Gemcor, Lopid, Jezil, Gen-Fibro

>  <Target> (39)
PPAR

>  <Form> (39)
Free Base

>  <URL> (39)
http://www.selleckchem.com/products/Gemfibrozil(Lopid).html

>  <CAS Number> (39)
25812-30-0

>  <ALogP> (39)
4.172

>  <HBA_Count> (39)
2

>  <HBD_Count> (39)
0

>  <Num_RotatableBonds> (39)
6

>  <Name> (39)
LOPID (gemfibrozil).cdx

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/05221717132D

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 17 12  1  0  0  0  0
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M  END
>  <Mol_ID> (40)
454

>  <Formula> (40)
C22H30O5

>  <MolWeight> (40)
374.4706

>  <Item Name> (40)
Methylprednisolone

>  <Catalog Number> (40)
S1733

>  <Synonyms> (40)
Medrol, Solu-Medrol, Medrone

>  <Target> (40)
Glucocorticoid Receptor

>  <Form> (40)
Free Base

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

>  <CAS Number> (40)
83-43-2

>  <ALogP> (40)
1.512

>  <HBA_Count> (40)
2

>  <HBD_Count> (40)
2

>  <Num_RotatableBonds> (40)
2

>  <Name> (40)
MEDROL (methylprednisolone).cdx

$$$$
ALTACE (ramipril).cdx
csChFnd80/05221717132D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (41)
479

>  <Formula> (41)
C23H32N2O5

>  <MolWeight> (41)
416.51058

>  <Item Name> (41)
Ramipril (Altace)

>  <Catalog Number> (41)
S1793

>  <Synonyms> (41)
Tritace

>  <Target> (41)
RAAS

>  <Form> (41)
Free Base

>  <URL> (41)
http://www.selleckchem.com/products/Ramipril(Altace).html

>  <CAS Number> (41)
87333-19-5

>  <ALogP> (41)
0.308

>  <HBA_Count> (41)
4

>  <HBD_Count> (41)
1

>  <Num_RotatableBonds> (41)
10

>  <Name> (41)
ALTACE (ramipril).cdx

$$$$
ADALAT (nifedipine).cdx
csChFnd80/05221717132D

 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
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M  END
>  <Mol_ID> (42)
485

>  <Formula> (42)
C17H18N2O6

>  <MolWeight> (42)
346.33462

>  <Item Name> (42)
Nifedipine (Adalat)

>  <Catalog Number> (42)
S1808

>  <Synonyms> (42)
Anifed, Afeditab CR, Nifediac, Nifedical, Procardia

>  <Target> (42)
Calcium Channel

>  <Form> (42)
Free Base

>  <URL> (42)
http://www.selleckchem.com/products/Nifedipine(Adalat).html

>  <CAS Number> (42)
21829-25-4

>  <ALogP> (42)
1.766

>  <HBA_Count> (42)
4

>  <HBD_Count> (42)
1

>  <Num_RotatableBonds> (42)
6

>  <Name> (42)
ADALAT (nifedipine).cdx

$$$$
untitled.cdx
csChFnd80/05221717132D

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M  END
>  <Mol_ID> (43)
511

>  <Formula> (43)
C29H41F2N5O

>  <MolWeight> (43)
513.6655464

>  <Item Name> (43)
Maraviroc

>  <Catalog Number> (43)
S2003

>  <Synonyms> (43)
UK-427857, Celsentri

>  <Target> (43)
CCR5

>  <Form> (43)
Free Base

>  <URL> (43)
http://www.selleckchem.com/products/Maraviroc.html

>  <CAS Number> (43)
376348-65-1

>  <ALogP> (43)
3.921

>  <HBA_Count> (43)
3

>  <HBD_Count> (43)
1

>  <Num_RotatableBonds> (43)
8

>  <Name> (43)
untitled.cdx

$$$$
Azithromycin.cdx
csChFnd80/05221717132D

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 30 53  1  1  0  0  0
 41 54  1  1  0  0  0
M  END
>  <Mol_ID> (44)
621

>  <Formula> (44)
C38H72N2O12

>  <MolWeight> (44)
748.98448

>  <Item Name> (44)
Azithromycin

>  <Catalog Number> (44)
s1835

>  <Synonyms> (44)
CP-62993, XZ-450

>  <Target> (44)
autophagy

>  <Form> (44)
Free Base

>  <URL> (44)
http://www.selleckchem.com/products/azithromycin-zithromax.h

>  <CAS Number> (44)
83905-01-5

>  <ALogP> (44)
2.078

>  <HBA_Count> (44)
7

>  <HBD_Count> (44)
3

>  <Num_RotatableBonds> (44)
7

>  <Name> (44)
Azithromycin.cdx

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/05221717132D

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M  END
>  <Mol_ID> (45)
631

>  <Formula> (45)
C20H25ClN2O5

>  <MolWeight> (45)
408.8759

>  <Item Name> (45)
Amlodipine (Norvasc)

>  <Catalog Number> (45)
S1905

>  <Synonyms> (45)
Istin, Norvasc, Caduet

>  <Target> (45)
Calcium Channel

>  <Form> (45)
Free Base

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

>  <CAS Number> (45)
88150-42-9

>  <ALogP> (45)
1.576

>  <HBA_Count> (45)
5

>  <HBD_Count> (45)
2

>  <Num_RotatableBonds> (45)
10

>  <Name> (45)
AMLODIPINE (amlodipine).cdx

$$$$
Clindamycin HCl.cdx
csChFnd80/05221717132D

 28 28  0  0  0  0  0  0  0  0999 V2000
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 10  4  1  0  0  0  0
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M  END
>  <Mol_ID> (46)
691

>  <Formula> (46)
C18H34Cl2N2O5S

>  <MolWeight> (46)
461.44396

>  <Item Name> (46)
Clindamycin hydrochloride (Dalacin)

>  <Catalog Number> (46)
S2457

>  <Synonyms> (46)
Dalacin, Duac, BenzaClin,Clindoxyl, Acanya

>  <Target> (46)
Antifection

>  <Form> (46)
Hydrochloride

>  <URL> (46)
http://www.selleckchem.com/products/Clindamycin-hydrochloride(Dalacin).html

>  <CAS Number> (46)
21462-39-5

>  <ALogP> (46)
1.659

>  <HBA_Count> (46)
2

>  <HBD_Count> (46)
4

>  <Num_RotatableBonds> (46)
7

>  <Name> (46)
Clindamycin HCl.cdx

$$$$
Phenytoin.cdx
csChFnd80/05221717132D

 19 21  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (47)
740

>  <Formula> (47)
C15H12N2O2

>  <MolWeight> (47)
252.26798

>  <Item Name> (47)
Phenytoin (Lepitoin)

>  <Catalog Number> (47)
S2525

>  <Synonyms> (47)
Di-Hydan, Dihycon, Dilabid, Diphedan, Diphenat, Diphenylan, Diphenylhydantoin, Hydantol, Lehydan, NS

>  <Target> (47)
Sodium Channel

>  <Form> (47)
Free Base

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

>  <CAS Number> (47)
57-41-0

>  <ALogP> (47)
2.105

>  <HBA_Count> (47)
2

>  <HBD_Count> (47)
2

>  <Num_RotatableBonds> (47)
2

>  <Name> (47)
Phenytoin.cdx

$$$$
CP-690550 citrate.cdx
csChFnd80/05221717132D

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757

>  <Formula> (48)
C22H28N6O8

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504.49312

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Tofacitinib citrate (CP-690550 citrate)

>  <Catalog Number> (48)
S5001

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N/A

>  <Target> (48)
JAK

>  <Form> (48)
Citrate

>  <URL> (48)
http://www.selleckchem.com/products/CP-690550.html

>  <CAS Number> (48)
540737-29-9

>  <ALogP> (48)
0.193

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6

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1

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8

>  <Name> (48)
CP-690550 citrate.cdx

$$$$
Tolterodine tartrate.cdx
csChFnd80/05221717132D

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>  <Mol_ID> (49)
777

>  <Formula> (49)
C26H37NO7

>  <MolWeight> (49)
475.57448

>  <Item Name> (49)
Tolterodine tartrate (Detrol LA)

>  <Catalog Number> (49)
S2550

>  <Synonyms> (49)
Detrol LA, Kabi-2234, PNU-200583E

>  <Target> (49)
AChR

>  <Form> (49)
Tartrate

>  <URL> (49)
http://www.selleckchem.com/products/Tolterodine-tartrate-Detrol-LA.html

>  <CAS Number> (49)
124937-52-6

>  <ALogP> (49)
0.963

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2

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3

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10

>  <Name> (49)
Tolterodine tartrate.cdx

$$$$
PF2545920.cdx
csChFnd80/05221717132D

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>  <Mol_ID> (50)
803

>  <Formula> (50)
C25H20N4O

>  <MolWeight> (50)
392.4525

>  <Item Name> (50)
PF-2545920

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S2687

>  <Synonyms> (50)
N/A

>  <Target> (50)
PDE

>  <Form> (50)
Free Base

>  <URL> (50)
http://www.selleckchem.com/products/pf-2545920.html

>  <CAS Number> (50)
1292799-56-4

>  <ALogP> (50)
4.763

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4

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0

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>  <Name> (50)
PF2545920.cdx

$$$$
PF-00562271.cdx
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p38 MAPK

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Free Base

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586379-66-0

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PH797804.cdx

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PF299804.cdx
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EGFR

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PF299804.cdx

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mTOR, PI3K, Akt

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M  END
>  <Mol_ID> (59)
901

>  <Formula> (59)
C25H27N9O8S2

>  <MolWeight> (59)
645.66738

>  <Item Name> (59)
Cefoperazone (Cefobid)

>  <Catalog Number> (59)
S1611

>  <Synonyms> (59)
N/A

>  <Target> (59)
Antifection

>  <Form> (59)
Free Base

>  <URL> (59)
http://www.selleckchem.com/products/cefoperazone-cefobid.html

>  <CAS Number> (59)
62893-19-0

>  <ALogP> (59)
-0.792

>  <HBA_Count> (59)
9

>  <HBD_Count> (59)
3

>  <Num_RotatableBonds> (59)
9

>  <Name> (59)
Cefoperazone acid.cdx

$$$$
Clindamycin palmitate hydrochloride.cdx
csChFnd80/05221717132D

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M  END
>  <Mol_ID> (60)
905

>  <Formula> (60)
C34H64Cl2N2O6S

>  <MolWeight> (60)
699.85276

>  <Item Name> (60)
Clindamycin palmitate HCl

>  <Catalog Number> (60)
S2596

>  <Synonyms> (60)
N/A

>  <Target> (60)
Others

>  <Form> (60)
Hydrochloride

>  <URL> (60)
http://www.selleckchem.com/products/clindamycin-palmitate-hcl.html

>  <CAS Number> (60)
25507-04-4

>  <ALogP> (60)
8.635

>  <HBA_Count> (60)
4

>  <HBD_Count> (60)
3

>  <Num_RotatableBonds> (60)
23

>  <Name> (60)
Clindamycin palmitate hydrochloride.cdx

$$$$
Miglitol.cdx
csChFnd80/05221717132D

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M  END
>  <Mol_ID> (61)
909

>  <Formula> (61)
C8H17NO5

>  <MolWeight> (61)
207.22428

>  <Item Name> (61)
Miglitol (Glyset)

>  <Catalog Number> (61)
S2589

>  <Synonyms> (61)
N/A

>  <Target> (61)
Others

>  <Form> (61)
Free Base

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

>  <CAS Number> (61)
72432-03-2

>  <ALogP> (61)
-2.444

>  <HBA_Count> (61)
0

>  <HBD_Count> (61)
5

>  <Num_RotatableBonds> (61)
3

>  <Name> (61)
Miglitol.cdx

$$$$
Pioglitazone.cdx
csChFnd80/05221717132D

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M  END
>  <Mol_ID> (62)
912

>  <Formula> (62)
C19H20N2O3S

>  <MolWeight> (62)
356.4387

>  <Item Name> (62)
Pioglitazone (Actos)

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N/A

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PPAR

>  <Form> (62)
Free Base

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

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111025-46-8

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Pioglitazone.cdx

$$$$
Quinapril hydrochloride.cdx
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C25H31ClN2O5

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Quinapril hydrochloride (Accupril)

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S2581

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N/A

>  <Target> (63)
RAAS

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Hydrochloride

>  <URL> (63)
http://www.selleckchem.com/products/quinapril-hydrochloride-accupril.html

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82586-55-8

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Quinapril hydrochloride.cdx

$$$$
Amiodarone hydrochloride.cdx
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C25H30ClI2NO3

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Amiodarone HCl

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S1979

>  <Synonyms> (64)
N/A

>  <Target> (64)
Potassium Channel

>  <Form> (64)
Hydrochloride

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

>  <CAS Number> (64)
19774-82-4

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Amiodarone hydrochloride.cdx

$$$$
CP-690550.cdx
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>  <Item Name> (65)
Tofacitinib (CP-690550, Tasocitinib)

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Tasocitinib

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JAK

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CP-690550.cdx

$$$$
Torcetrapib.cdx
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N/A

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CETP

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Free Base

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CP673451

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Others

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Free Base

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CP 673451.cdx

$$$$

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>  <Mol_ID> (68)
1040

>  <Formula> (68)
C19H24BrNO5S2

>  <MolWeight> (68)
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>  <Item Name> (68)
Tiotropium Bromide hydrate

>  <Catalog Number> (68)
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>  <Synonyms> (68)
N/A

>  <Target> (68)
AChR

>  <Form> (68)
quaternary-N bromide salt&hydrate

>  <URL> (68)
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139404-48-1

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Betaxolol.cdx
csChFnd80/05221717132D

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1156

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C18H29NO3

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307.42776

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N/A

>  <Target> (69)
Adrenergic Receptor

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Free Base

>  <URL> (69)
http://www.selleckchem.com/products/betaxolol-betoptic.html

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659-18-7

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Betaxolol.cdx

$$$$
CAVERJECT (alprostadil).cdx
csChFnd80/05221717132D

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1189

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C20H34O5

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Prostaglandin E1, Edex, Muse, Liprostin

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>  <Form> (70)
Free Base

>  <URL> (70)
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745-65-3

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CAVERJECT (alprostadil).cdx

$$$$
Sulbactam.cdx
csChFnd80/05221717132D

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M  END
>  <Mol_ID> (71)
1195

>  <Formula> (71)
C8H11NO5S

>  <MolWeight> (71)
233.24164

>  <Item Name> (71)
Sulbactam

>  <Catalog Number> (71)
S1958

>  <Synonyms> (71)
N/A

>  <Target> (71)
Antifection

>  <Form> (71)
Free Base

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

>  <CAS Number> (71)
68373-14-8

>  <ALogP> (71)
-0.671

>  <HBA_Count> (71)
4

>  <HBD_Count> (71)
0

>  <Num_RotatableBonds> (71)
1

>  <Name> (71)
Sulbactam.cdx

$$$$
Atorvastatin calcium.cdx
csChFnd80/05221717132D

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M  END
>  <Mol_ID> (72)
1212

>  <Formula> (72)
C66H68CaF2N4O10

>  <MolWeight> (72)
1155.3417264

>  <Item Name> (72)
Atorvastatin calcium (Lipitor)

>  <Catalog Number> (72)
S2077

>  <Synonyms> (72)
N/A

>  <Target> (72)
HMG-CoA Reductase

>  <Form> (72)
Calcium

>  <URL> (72)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

>  <CAS Number> (72)
134523-03-8

>  <ALogP> (72)
8.163

>  <HBA_Count> (72)
2

>  <HBD_Count> (72)
6

>  <Num_RotatableBonds> (72)
24

>  <Name> (72)
Atorvastatin calcium.cdx

$$$$

csChFnd80/05221717132D

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>  <Mol_ID> (73)
1227

>  <Formula> (73)
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Ibutilide fumarate

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N/A

>  <Target> (73)
Sodium Channel

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Fumarate

>  <URL> (73)
http://www.selleckchem.com/products/ibutilide-fumarate.html

>  <CAS Number> (73)
122647-32-9

>  <ALogP> (73)
1.954

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30

$$$$
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csChFnd80/05221717132D

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>  <Formula> (74)
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Sulbactam sodium (Unasyn)

>  <Catalog Number> (74)
S2551

>  <Synonyms> (74)
N/A

>  <Target> (74)
Antifection

>  <Form> (74)
Sodium  salt

>  <URL> (74)
http://www.selleckchem.com/products/sulbactam-sodium-unasyn.html

>  <CAS Number> (74)
69388-84-7

>  <ALogP> (74)
-2.145

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Sulbactam sodium.cdx

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/05221717132D

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>  <Mol_ID> (75)
1252

>  <Formula> (75)
C18H14N4O5S

>  <MolWeight> (75)
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>  <Item Name> (75)
Sulfasalazine (Azulfidine)

>  <Catalog Number> (75)
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>  <Synonyms> (75)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (75)
COX,NF-¦ÊB

>  <Form> (75)
Free Base

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

>  <CAS Number> (75)
599-79-1

>  <ALogP> (75)
3.463

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6

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S.A.S.-500 (sulfasalazine).cdx

$$$$
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>  <Formula> (76)
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>  <Catalog Number> (76)
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PF-04708671

>  <Target> (76)
S6 Kinase

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Free Base

>  <URL> (76)
http://www.selleckchem.com/products/pf-4708671.html

>  <CAS Number> (76)
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>  <ALogP> (76)
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>  <Name> (76)
PF-04708671.cdx

$$$$
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   12.8915    4.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2264    7.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1806    5.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  7  1  0  0  0  0
 17 15  1  6  0  0  0
 16  9  1  0  0  0  0
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 18  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 21 20  1  0  0  0  0
 22 18  2  0  0  0  0
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 24  6  1  0  0  0  0
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 34 33  1  0  0  0  0
M  END
>  <Mol_ID> (77)
1288

>  <Formula> (77)
C26H32N8

>  <MolWeight> (77)
456.58588

>  <Item Name> (77)
PF-4981517

>  <Catalog Number> (77)
S2921

>  <Synonyms> (77)
PF-04981517

>  <Target> (77)
P450

>  <Form> (77)
Free Base

>  <URL> (77)
http://www.selleckchem.com/products/pf-4981517.html

>  <CAS Number> (77)
1390637-82-7

>  <ALogP> (77)
4.659

>  <HBA_Count> (77)
4

>  <HBD_Count> (77)
0

>  <Num_RotatableBonds> (77)
4

>  <Name> (77)
PF-04981517.cdx

$$$$
Clindamycin.cdx
csChFnd80/05221717132D

 27 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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
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 12 13  2  0  0  0  0
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 10 14  1  6  0  0  0
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 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
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M  END
>  <Mol_ID> (78)
1289

>  <Formula> (78)
C18H33ClN2O5S

>  <MolWeight> (78)
424.98302

>  <Item Name> (78)
Clindamycin

>  <Catalog Number> (78)
S2830

>  <Synonyms> (78)
N/A

>  <Target> (78)
Others

>  <Form> (78)
Free Base

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

>  <CAS Number> (78)
18323-44-9

>  <ALogP> (78)
1.277

>  <HBA_Count> (78)
2

>  <HBD_Count> (78)
4

>  <Num_RotatableBonds> (78)
7

>  <Name> (78)
Clindamycin.cdx

$$$$
PF-04171426.cdx
csChFnd80/05221717132D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.9975    1.4353    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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 10 13  1  0  0  0  0
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M  END
>  <Mol_ID> (79)
1290

>  <Formula> (79)
C15H24N4O4

>  <MolWeight> (79)
324.37546

>  <Item Name> (79)
UK 383367

>  <Catalog Number> (79)
S2224

>  <Synonyms> (79)
UK-383367

>  <Target> (79)
Procollagen C Proteinase

>  <Form> (79)
Free Base

>  <URL> (79)
http://www.selleckchem.com/products/uk-383367.html

>  <CAS Number> (79)
348622-88-8

>  <ALogP> (79)
1.731

>  <HBA_Count> (79)
5

>  <HBD_Count> (79)
2

>  <Num_RotatableBonds> (79)
8

>  <Name> (79)
PF-04171426.cdx

$$$$
PF-05208749.cdx
csChFnd80/05221717132D

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   12.3606    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 16  1  0  0  0  0
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 15 20  1  0  0  0  0
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 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
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  5  9  1  0  0  0  0
 14 19  1  0  0  0  0
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 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (80)
1291

>  <Formula> (80)
C30H35ClN2O3

>  <MolWeight> (80)
507.0635

>  <Item Name> (80)
Bazedoxifene HCl

>  <Catalog Number> (80)
S2128

>  <Synonyms> (80)
PF-05208749 HCl

>  <Target> (80)
Estrogen/progestin receptor

>  <Form> (80)
Hydrochloride

>  <URL> (80)
http://www.selleckchem.com/products/bazedoxifene-hcl.html

>  <CAS Number> (80)
198480-56-7

>  <ALogP> (80)
7.602

>  <HBA_Count> (80)
1

>  <HBD_Count> (80)
2

>  <Num_RotatableBonds> (80)
7

>  <Name> (80)
PF-05208749.cdx

$$$$
PF-06405761.cdx
csChFnd80/05221717132D

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M  END
>  <Mol_ID> (81)
1292

>  <Formula> (81)
C16H17N3O4S

>  <MolWeight> (81)
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>  <Item Name> (81)
PFI-1(PF-6405761)

>  <Catalog Number> (81)
S1216

>  <Synonyms> (81)
PF-06405761

>  <Target> (81)
Epigenetic Reader Domain

>  <Form> (81)
Free Base

>  <URL> (81)
http://www.selleckchem.com/products/pfl-1.html

>  <CAS Number> (81)
1403764-72-6

>  <ALogP> (81)
1.376

>  <HBA_Count> (81)
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>  <HBD_Count> (81)
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>  <Num_RotatableBonds> (81)
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>  <Name> (81)
PF-06405761.cdx

$$$$
Azithromycin dihydrate.cdx
csChFnd80/05221717132D

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M  END
>  <Mol_ID> (82)
1411

>  <Formula> (82)
C38H76N2O14

>  <MolWeight> (82)
785.01504

>  <Item Name> (82)
Azithromycin Dihydrate

>  <Catalog Number> (82)
S4147

>  <Synonyms> (82)
N/A

>  <Target> (82)
Antifection

>  <Form> (82)
Free Base

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

>  <CAS Number> (82)
117772-70-0

>  <ALogP> (82)
1.663

>  <HBA_Count> (82)
7

>  <HBD_Count> (82)
3

>  <Num_RotatableBonds> (82)
7

>  <Name> (82)
Azithromycin dihydrate.cdx

$$$$
Bazedoxifene acetate.cdx
csChFnd80/05221717132D

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M  END
>  <Mol_ID> (83)
1562

>  <Formula> (83)
C32H38N2O5

>  <MolWeight> (83)
530.65452

>  <Item Name> (83)
Bazedoxifene Acetate

>  <Catalog Number> (83)
S2167

>  <Synonyms> (83)
N/A

>  <Target> (83)
Estrogen/progestogen Receptor

>  <Form> (83)
Acetate

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

>  <CAS Number> (83)
198481-33-3

>  <ALogP> (83)
3.981

>  <HBA_Count> (83)
2

>  <HBD_Count> (83)
2

>  <Num_RotatableBonds> (83)
7

>  <Name> (83)
Bazedoxifene acetate.cdx

$$$$
Temsirolimus.cdx
csChFnd80/05221717132D

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M  END
>  <Mol_ID> (84)
1882

>  <Formula> (84)
C56H87NO16

>  <MolWeight> (84)
1030.28708

>  <Item Name> (84)
Temsirolimus (CCI-779, NSC 683864)

>  <Catalog Number> (84)
S1044

>  <Synonyms> (84)
N/A

>  <Target> (84)
mTOR

>  <Form> (84)
Free Base

>  <URL> (84)
http://www.selleckchem.com/products/Temsirolimus.html

>  <CAS Number> (84)
162635-04-3

>  <ALogP> (84)
6.039

>  <HBA_Count> (84)
12

>  <HBD_Count> (84)
3

>  <Num_RotatableBonds> (84)
11

>  <Name> (84)
Temsirolimus.cdx

$$$$
PD128907.cdx
csChFnd80/05221717132D

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M  END
>  <Mol_ID> (85)
1902

>  <Formula> (85)
C14H20ClNO3

>  <MolWeight> (85)
285.7665

>  <Item Name> (85)
PD128907 HCl

>  <Catalog Number> (85)
S2168

>  <Synonyms> (85)
PD128907

>  <Target> (85)
Dopamine Receptor

>  <Form> (85)
Hydrochloride 

>  <URL> (85)
http://www.selleckchem.com/products/PD-128907.html

>  <CAS Number> (85)
112960-16-4

>  <ALogP> (85)
2.463

>  <HBA_Count> (85)
2

>  <HBD_Count> (85)
1

>  <Num_RotatableBonds> (85)
2

>  <Name> (85)
PD128907.cdx

$$$$
PF-2341066.cdx
csChFnd80/05221717132D

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M  END
>  <Mol_ID> (86)
2009

>  <Formula> (86)
C21H22Cl2FN5O

>  <MolWeight> (86)
450.3366832

>  <Item Name> (86)
Crizotinib (PF-02341066)

>  <Catalog Number> (86)
S1068

>  <Synonyms> (86)
N/A

>  <Target> (86)
c-Met, ALK

>  <Form> (86)
Free Base

>  <URL> (86)
http://www.selleckchem.com/products/PF-2341066.html

>  <CAS Number> (86)
877399-52-5, 877399-53-6 (acetate)

>  <ALogP> (86)
3.693

>  <HBA_Count> (86)
3

>  <HBD_Count> (86)
2

>  <Num_RotatableBonds> (86)
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>  <Name> (86)
PF-2341066.cdx

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/05221717132D

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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 25 26  1  0  0  0  0
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 27 22  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (87)
2010

>  <Formula> (87)
C24H30ClN7O2

>  <MolWeight> (87)
483.9937

>  <Item Name> (87)
PD 0332991 (Palbociclib) HCl

>  <Catalog Number> (87)
S1116

>  <Synonyms> (87)
N/A

>  <Target> (87)
CDK

>  <Form> (87)
Hydrochloride

>  <URL> (87)
http://www.selleckchem.com/products/PD-0332991.html

>  <CAS Number> (87)
827022-32-2, 571190-30-2 (free base)

>  <ALogP> (87)
3.183

>  <HBA_Count> (87)
5

>  <HBD_Count> (87)
2

>  <Num_RotatableBonds> (87)
5

>  <Name> (87)
PD-0332991 hydrochloride.cdx

$$$$
Clindamycin phosphate.cdx
csChFnd80/05221717132D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.0034    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0034    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  8  9  1  0  0  0  0
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 10  4  1  0  0  0  0
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 15 13  1  6  0  0  0
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  2 20  1  6  0  0  0
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 18 23  1  1  0  0  0
 22 24  1  0  0  0  0
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 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (88)
2161

>  <Formula> (88)
C18H34ClN2O8PS

>  <MolWeight> (88)
504.962921

>  <Item Name> (88)
Clindamycin phosphate

>  <Catalog Number> (88)
S2048

>  <Synonyms> (88)
N/A

>  <Target> (88)
Antifection

>  <Form> (88)
Free Base

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

>  <CAS Number> (88)
24729-96-2

>  <ALogP> (88)
1.205

>  <HBA_Count> (88)
3

>  <HBD_Count> (88)
3

>  <Num_RotatableBonds> (88)
9

>  <Name> (88)
Clindamycin phosphate.cdx

$$$$
PF-5274857.cdx
csChFnd80/05221717132D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    9.0781    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 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
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 26 28  2  0  0  0  0
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M  END
>  <Mol_ID> (89)
2166

>  <Formula> (89)
C20H25ClN4O3S

>  <MolWeight> (89)
436.9555

>  <Item Name> (89)
PF-5274857

>  <Catalog Number> (89)
S2777

>  <Synonyms> (89)
N/A

>  <Target> (89)
Smoothened

>  <Form> (89)
Free Base

>  <URL> (89)
http://www.selleckchem.com/products/pf-5274857.html

>  <CAS Number> (89)
1373615-35-0

>  <ALogP> (89)
2.744

>  <HBA_Count> (89)
5

>  <HBD_Count> (89)
0

>  <Num_RotatableBonds> (89)
5

>  <Name> (89)
PF-5274857.cdx

$$$$
Gabapentin hcl.cdx
csChFnd80/05221717132D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    4.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080    2.4150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (90)
2203

>  <Formula> (90)
C9H18ClNO2

>  <MolWeight> (90)
207.69772

>  <Item Name> (90)
Gabapentin Hydrochloride

>  <Catalog Number> (90)
S1338

>  <Synonyms> (90)
Gabarone, Neurontin

>  <Target> (90)
GABA Receptor

>  <Form> (90)
Hydrochloride

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

>  <CAS Number> (90)
60142-95-2

>  <ALogP> (90)
-1.104

>  <HBA_Count> (90)
1

>  <HBD_Count> (90)
1

>  <Num_RotatableBonds> (90)
3

>  <Name> (90)
Gabapentin hcl.cdx

$$$$
Varenicline tartrate.cdx
csChFnd80/05221717132D

 26 28  0  0  0  0  0  0  0  0999 V2000
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   13.1721    3.1637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
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M  END
>  <Mol_ID> (91)
2208

>  <Formula> (91)
C17H19N3O6

>  <MolWeight> (91)
361.34926

>  <Item Name> (91)
Varenicline tartrate

>  <Catalog Number> (91)
S1440

>  <Synonyms> (91)
Chantix, Champix

>  <Target> (91)
AChR

>  <Form> (91)
Tartrate

>  <URL> (91)
http://www.selleckchem.com/products/Varenicline-tartrate.html

>  <CAS Number> (91)
375815-87-5

>  <ALogP> (91)
-3.33

>  <HBA_Count> (91)
4

>  <HBD_Count> (91)
3

>  <Num_RotatableBonds> (91)
3

>  <Name> (91)
Varenicline tartrate.cdx

$$$$
PF 3716556.cdx
csChFnd80/05221717132D

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C22H26N4O3

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S2222

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N/A

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ATPase, Proton Pump

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Free Base

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928774-43-0

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PF 3716556.cdx

$$$$
NEURONTIN (gabapentin).cdx
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C9H17NO2

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Gabapentin (Neurontin)

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Fanatrex, Gabarone, Neurontin

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GABA Receptor

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Free Base

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60142-96-3

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NEURONTIN (gabapentin).cdx

$$$$
PF-00080665.cdx
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2314

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C26H35N7O6S

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>  <Item Name> (94)
PD 0332991 (Palbociclib) Isethionate

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S1579

>  <Synonyms> (94)
N/A

>  <Target> (94)
CDK

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Isethionate

>  <URL> (94)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

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827022-33-3, 571190-30-2(free base)

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PF-00080665.cdx

$$$$
