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$$$$
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 17 24  1  0  0  0  0
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 41 35  1  0  0  0  0
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 40 44  1  6  0  0  0
 44 45  1  0  0  0  0
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 46 47  2  0  0  0  0
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 50 51  1  0  0  0  0
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 54 55  1  0  0  0  0
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M  END
>  <Mol_ID> (3)
23

>  <Formula> (3)
C51H79NO13

>  <MolWeight> (3)
914.17186

>  <Item Name> (3)
Rapamycin (Sirolimus)

>  <Catalog Number> (3)
S1039

>  <Synonyms> (3)
N/A

>  <Target> (3)
mTOR

>  <Form> (3)
Free Base

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

>  <CAS Number> (3)
53123-88-9

>  <ALogP> (3)
6.295

>  <HBA_Count> (3)
10

>  <HBD_Count> (3)
2

>  <Num_RotatableBonds> (3)
6

$$$$
Trichostatin A.cdx
csChFnd80/03021816082D

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   15.7701    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 11 22  1  1  0  0  0
M  END
>  <Mol_ID> (4)
25

>  <Formula> (4)
C17H22N2O3

>  <MolWeight> (4)
302.36818

>  <Item Name> (4)
Trichostatin A (TSA)

>  <Catalog Number> (4)
S1045

>  <Synonyms> (4)
TSA

>  <Target> (4)
HDAC

>  <Form> (4)
Free Base

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

>  <CAS Number> (4)
58880-19-6

>  <ALogP> (4)
2.772

>  <HBA_Count> (4)
2

>  <HBD_Count> (4)
1

>  <Num_RotatableBonds> (4)
6

$$$$
vorinostat.cdx
csChFnd80/03021816082D

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  1  2  2  0  0  0  0
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 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (5)
27

>  <Formula> (5)
C14H20N2O3

>  <MolWeight> (5)
264.3202

>  <Item Name> (5)
Vorinostat (SAHA, MK0683)

>  <Catalog Number> (5)
S1047

>  <Synonyms> (5)
Zolinza, MK-0683

>  <Target> (5)
HDAC

>  <Form> (5)
Free Base

>  <URL> (5)
http://www.selleckchem.com/products/Vorinostat-(SAHA).html

>  <CAS Number> (5)
149647-78-9

>  <ALogP> (5)
2.005

>  <HBA_Count> (5)
2

>  <HBD_Count> (5)
2

>  <Num_RotatableBonds> (5)
8

$$$$
untitled.cdx
csChFnd80/03021816082D

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 10 11  2  0  0  0  0
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 20  9  1  0  0  0  0
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 32 30  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
>  <Mol_ID> (6)
28

>  <Formula> (6)
C23H28N8OS

>  <MolWeight> (6)
464.58642

>  <Item Name> (6)
VX-680 (MK-0457, Tozasertib)

>  <Catalog Number> (6)
S1048

>  <Synonyms> (6)
N/A

>  <Target> (6)
Aurora Kinase

>  <Form> (6)
Free Base

>  <URL> (6)
http://www.selleckchem.com/products/VX-680(MK-0457).html

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

>  <ALogP> (6)
4.445

>  <HBA_Count> (6)
4

>  <HBD_Count> (6)
3

>  <Num_RotatableBonds> (6)
7

$$$$
Y-27632 2HCL.cdx
csChFnd80/03021816082D

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 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (7)
29

>  <Formula> (7)
C14H23Cl2N3O

>  <MolWeight> (7)
320.25792

>  <Item Name> (7)
Y-27632 2HCl

>  <Catalog Number> (7)
S1049

>  <Synonyms> (7)
N/A

>  <Target> (7)
ROCK

>  <Form> (7)
Dihydrochloride

>  <URL> (7)
http://www.selleckchem.com/products/Y-27632.html

>  <CAS Number> (7)
129830-38-2

>  <ALogP> (7)
1.871

>  <HBA_Count> (7)
2

>  <HBD_Count> (7)
2

>  <Num_RotatableBonds> (7)
3

$$$$
untitled.cdx
csChFnd80/03021816082D

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HDAC

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209783-80-2

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33

>  <Formula> (9)
C21H23N3O4S

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>  <Item Name> (9)
Obatoclax mesylate (GX15-070)

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>  <Synonyms> (9)
N/A

>  <Target> (9)
Bcl-2

>  <Form> (9)
Mesylate

>  <URL> (9)
http://www.selleckchem.com/products/Obatoclax-Mesylate.html

>  <CAS Number> (9)
803712-79-0

>  <ALogP> (9)
3.757

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2

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2

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$$$$
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Mdm2

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548472-68-0

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>  <Mol_ID> (11)
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>  <Target> (11)
HDAC

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414864-00-9

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$$$$
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HDAC

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783355-60-2

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HDAC

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Free Base

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http://www.selleckchem.com/products/LAQ824(NVP-LAQ824).html

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404951-53-7

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Aurora Kinase

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869363-13-3

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PI3K

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

>  <Form> (17)
Free Base

>  <URL> (17)
http://www.selleckchem.com/products/PHA-739358(Danusertib).html

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827318-97-8

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mTOR

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M  END
>  <Mol_ID> (19)
71

>  <Formula> (19)
C23H20N6O

>  <MolWeight> (19)
396.4445

>  <Item Name> (19)
Mocetinostat (MGCD0103)

>  <Catalog Number> (19)
S1122

>  <Synonyms> (19)
N/A

>  <Target> (19)
HDAC

>  <Form> (19)
Free Base

>  <URL> (19)
http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

>  <CAS Number> (19)
726169-73-9

>  <ALogP> (19)
2.798

>  <HBA_Count> (19)
4

>  <HBD_Count> (19)
3

>  <Num_RotatableBonds> (19)
6

$$$$
SRT1720.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (20)
72

>  <Formula> (20)
C25H24ClN7OS

>  <MolWeight> (20)
506.02236

>  <Item Name> (20)
SRT1720 HCl

>  <Catalog Number> (20)
S1129

>  <Synonyms> (20)
N/A

>  <Target> (20)
Sirtuin

>  <Form> (20)
Hydrochloride

>  <URL> (20)
http://www.selleckchem.com/products/SRT1720.html

>  <CAS Number> (20)
1001645-58-4

>  <ALogP> (20)
3.018

>  <HBA_Count> (20)
4

>  <HBD_Count> (20)
2

>  <Num_RotatableBonds> (20)
5

$$$$
mln8237.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (21)
74

>  <Formula> (21)
C27H20ClFN4O4

>  <MolWeight> (21)
518.9235032

>  <Item Name> (21)
MLN8237 (Alisertib)

>  <Catalog Number> (21)
S1133

>  <Synonyms> (21)
Alisertib

>  <Target> (21)
Aurora Kinase

>  <Form> (21)
Free Base

>  <URL> (21)
http://www.selleckchem.com/products/MLN8237.html

>  <CAS Number> (21)
1028486-01-2

>  <ALogP> (21)
5.954

>  <HBA_Count> (21)
6

>  <HBD_Count> (21)
1

>  <Num_RotatableBonds> (21)
6

$$$$
AT9283.cdx
csChFnd80/03021816082D

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M  END
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75

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>  <Item Name> (22)
AT9283

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S1134

>  <Synonyms> (22)
N/A

>  <Target> (22)
Bcr-Abl, JAK, Aurora Kinase

>  <Form> (22)
Free Base

>  <URL> (22)
http://www.selleckchem.com/products/AT9283.html

>  <CAS Number> (22)
896466-04-9

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1.51

>  <HBA_Count> (22)
4

>  <HBD_Count> (22)
4

>  <Num_RotatableBonds> (22)
5

$$$$
untitled.cdx
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84

>  <Formula> (23)
C26H30FN7O3

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507.5599032

>  <Item Name> (23)
Barasertib (AZD1152-HQPA)

>  <Catalog Number> (23)
S1147

>  <Synonyms> (23)
AZD1152

>  <Target> (23)
Aurora Kinase

>  <Form> (23)
Free Base

>  <URL> (23)
http://www.selleckchem.com/products/AZD1152-HQPA.html

>  <CAS Number> (23)
722544-51-6

>  <ALogP> (23)
3.493

>  <HBA_Count> (23)
5

>  <HBD_Count> (23)
4

>  <Num_RotatableBonds> (23)
13

$$$$
Paclitaxel.cdx
csChFnd80/03021816082D

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>  <Mol_ID> (24)
85

>  <Formula> (24)
C47H51NO14

>  <MolWeight> (24)
853.90614

>  <Item Name> (24)
Paclitaxel (Taxol)

>  <Catalog Number> (24)
S1150

>  <Synonyms> (24)
N/A

>  <Target> (24)
Microtubule Associated

>  <Form> (24)
Free Base

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

>  <CAS Number> (24)
33069-62-4

>  <ALogP> (24)
3.055

>  <HBA_Count> (24)
11

>  <HBD_Count> (24)
3

>  <Num_RotatableBonds> (24)
14

$$$$
SNS-314 Mesylate.cdx
csChFnd80/03021816082D

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Mesylate

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1146618-41-8

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Aurora Kinase, VEGFR

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693228-63-6

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p53

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Free Base

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881202-45-5

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Flt, Aurora Kinase, VEGFR

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HDAC, EGFR, HER2

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$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (30)
121

>  <Formula> (30)
C27H30ClNO11

>  <MolWeight> (30)
579.9802

>  <Item Name> (30)
Doxorubicin (Adriamycin) HCl

>  <Catalog Number> (30)
S1208

>  <Synonyms> (30)
N/A

>  <Target> (30)
Topoisomerase

>  <Form> (30)
Hydrochloride

>  <URL> (30)
http://www.selleckchem.com/products/Adriamycin.html

>  <CAS Number> (30)
25316-40-9

>  <ALogP> (30)
0.338

>  <HBA_Count> (30)
6

>  <HBD_Count> (30)
5

>  <Num_RotatableBonds> (30)
5

$$$$
KU-0063794.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (31)
133

>  <Formula> (31)
C25H31N5O4

>  <MolWeight> (31)
465.54474

>  <Item Name> (31)
Ku-0063794

>  <Catalog Number> (31)
S1226

>  <Synonyms> (31)
N/A

>  <Target> (31)
mTOR

>  <Form> (31)
Free Base

>  <URL> (31)
http://www.selleckchem.com/products/KU-0063794.html

>  <CAS Number> (31)
938440-64-3

>  <ALogP> (31)
3.274

>  <HBA_Count> (31)
6

>  <HBD_Count> (31)
1

>  <Num_RotatableBonds> (31)
5

$$$$
2-Methoxyestradiol.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (32)
137

>  <Formula> (32)
C19H26O3

>  <MolWeight> (32)
302.40794

>  <Item Name> (32)
2-Methoxyestradiol

>  <Catalog Number> (32)
S1233

>  <Synonyms> (32)
2-ME2

>  <Target> (32)
HIF

>  <Form> (32)
Free Base

>  <URL> (32)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

>  <CAS Number> (32)
362-07-2

>  <ALogP> (32)
3.821

>  <HBA_Count> (32)
1

>  <HBD_Count> (32)
2

>  <Num_RotatableBonds> (32)
1

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/03021816082D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (33)
139

>  <Formula> (33)
C6H6N6O2

>  <MolWeight> (33)
194.15084

>  <Item Name> (33)
Temozolomide

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S1237

>  <Synonyms> (33)
Methazolastone, Temodar, Temodal

>  <Target> (33)
DNA/RNA Synthesis

>  <Form> (33)
Free Base

>  <URL> (33)
http://www.selleckchem.com/products/Methazolastone.html

>  <CAS Number> (33)
85622-93-1

>  <ALogP> (33)
0.052

>  <HBA_Count> (33)
5

>  <HBD_Count> (33)
1

>  <Num_RotatableBonds> (33)
1

$$$$
JNJ-7706621.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (34)
143

>  <Formula> (34)
C15H12F2N6O3S

>  <MolWeight> (34)
394.3559864

>  <Item Name> (34)
JNJ-7706621

>  <Catalog Number> (34)
S1249

>  <Synonyms> (34)
N/A

>  <Target> (34)
CDK, Aurora Kinase

>  <Form> (34)
Free Base

>  <URL> (34)
http://www.selleckchem.com/products/JNJ-7706621.html

>  <CAS Number> (34)
443797-96-4

>  <ALogP> (34)
2.226

>  <HBA_Count> (34)
5

>  <HBD_Count> (34)
3

>  <Num_RotatableBonds> (34)
4

$$$$
WYE-354.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (35)
154

>  <Formula> (35)
C24H29N7O5

>  <MolWeight> (35)
495.53096

>  <Item Name> (35)
WYE-354

>  <Catalog Number> (35)
S1266

>  <Synonyms> (35)
N/A

>  <Target> (35)
mTOR

>  <Form> (35)
Free Base

>  <URL> (35)
http://www.selleckchem.com/products/WYE-354.html

>  <CAS Number> (35)
1062169-56-5

>  <ALogP> (35)
1.886

>  <HBA_Count> (35)
8

>  <HBD_Count> (35)
1

>  <Num_RotatableBonds> (35)
6

$$$$
Cilnidipine.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (36)
167

>  <Formula> (36)
C27H28N2O7

>  <MolWeight> (36)
492.52042

>  <Item Name> (36)
Cilnidipine

>  <Catalog Number> (36)
S1293

>  <Synonyms> (36)
FRC 8653

>  <Target> (36)
Calcium Channel

>  <Form> (36)
Free Base

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

>  <CAS Number> (36)
132203-70-4

>  <ALogP> (36)
3.686

>  <HBA_Count> (36)
5

>  <HBD_Count> (36)
1

>  <Num_RotatableBonds> (36)
12

$$$$
Felodipine.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (37)
174

>  <Formula> (37)
C18H19Cl2NO4

>  <MolWeight> (37)
384.25376

>  <Item Name> (37)
Felodipine (Plendil)

>  <Catalog Number> (37)
S1885

>  <Synonyms> (37)
Renedil, Feloday

>  <Target> (37)
NULL

>  <Form> (37)
Free Base

>  <URL> (37)
http://www.selleckchem.com/products/Felodipine(Plendil).html

>  <CAS Number> (37)
72509-76-3

>  <ALogP> (37)
3.549

>  <HBA_Count> (37)
4

>  <HBD_Count> (37)
1

>  <Num_RotatableBonds> (37)
6

$$$$
Dexamethasone.cdx
csChFnd80/03021816082D

 30 33  0  0  0  0  0  0  0  0999 V2000
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IL Receptor

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82956-11-4

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    2.3062    0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6466    7.3249    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22  9  1  0  0  0  0
 13 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 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
M  END
>  <Mol_ID> (42)
251

>  <Formula> (42)
C20H19BrN4O3

>  <MolWeight> (42)
443.29386

>  <Item Name> (42)
YM155 (Sepantronium Bromide)

>  <Catalog Number> (42)
S1130

>  <Synonyms> (42)
N/A

>  <Target> (42)
Survivin

>  <Form> (42)
Bromide

>  <URL> (42)
http://www.selleckchem.com/products/YM155.html

>  <CAS Number> (42)
781661-94-7

>  <ALogP> (42)
-0.733

>  <HBA_Count> (42)
5

>  <HBD_Count> (42)
0

>  <Num_RotatableBonds> (42)
5

$$$$
Droxinostat.cdx
csChFnd80/03021816082D

 16 16  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    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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
M  END
>  <Mol_ID> (43)
260

>  <Formula> (43)
C11H14ClNO3

>  <MolWeight> (43)
243.68676

>  <Item Name> (43)
Droxinostat

>  <Catalog Number> (43)
S1422

>  <Synonyms> (43)
N/A

>  <Target> (43)
HDAC

>  <Form> (43)
Free Base

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

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

>  <ALogP> (43)
2.4

>  <HBA_Count> (43)
2

>  <HBD_Count> (43)
1

>  <Num_RotatableBonds> (43)
5

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/03021816082D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6617    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0823    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0823    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2990    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  3  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (44)
261

>  <Formula> (44)
C24H35Cl2N3O4

>  <MolWeight> (44)
500.4584

>  <Item Name> (44)
Ranolazine dihydrochloride

>  <Catalog Number> (44)
S1425

>  <Synonyms> (44)
RS 43285-193, RS-43285, Ranexa, renolazine

>  <Target> (44)
Calcium Channel

>  <Form> (44)
Dihydrochloride

>  <URL> (44)
http://www.selleckchem.com/products/Ranolazine-dihydrochloride.html

>  <CAS Number> (44)
95635-56-6

>  <ALogP> (44)
3.755

>  <HBA_Count> (44)
3

>  <HBD_Count> (44)
2

>  <Num_RotatableBonds> (44)
9

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/03021816082D

 42 46  0  0  0  0  0  0  0  0999 V2000
   10.8867    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    6.2903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (45)
274

>  <Formula> (45)
C31H31ClFN7O2

>  <MolWeight> (45)
588.0749432

>  <Item Name> (45)
Aurora A Inhibitor I

>  <Catalog Number> (45)
S1451

>  <Synonyms> (45)
N/A

>  <Target> (45)
Aurora Kinase

>  <Form> (45)
Free Base

>  <URL> (45)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

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

>  <ALogP> (45)
5.621

>  <HBA_Count> (45)
4

>  <HBD_Count> (45)
3

>  <Num_RotatableBonds> (45)
9

$$$$
PHA-6806320.cdx
csChFnd80/03021816082D

 37 41  0  0  0  0  0  0  0  0999 V2000
    5.5914   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    9.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    9.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3828   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849   11.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892   11.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   10.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297   11.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297   11.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   10.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    9.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4763   11.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8720    9.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6952    8.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0272    8.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4585    5.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Aurora Kinase

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422513-13-1

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 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> (54)
344

>  <Formula> (54)
C14H18ClN3O2S

>  <MolWeight> (54)
327.82962

>  <Item Name> (54)
Fasudil HCl (HA-1077)

>  <Catalog Number> (54)
S1573

>  <Synonyms> (54)
AT-877

>  <Target> (54)
ROCK

>  <Form> (54)
Hydrochloride

>  <URL> (54)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

>  <CAS Number> (54)
105628-07-7

>  <ALogP> (54)
0.57

>  <HBA_Count> (54)
3

>  <HBD_Count> (54)
1

>  <Num_RotatableBonds> (54)
2

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/03021816082D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.5563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    6.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    7.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  2  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (55)
393

>  <Formula> (55)
C19H21N3O5

>  <MolWeight> (55)
371.38714

>  <Item Name> (55)
Isradipine (Dynacirc)

>  <Catalog Number> (55)
S1662

>  <Synonyms> (55)
DynaCirc, Prescal, PN-200-110, Clivoten, Esradin

>  <Target> (55)
Calcium Channel

>  <Form> (55)
Free Base

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

>  <CAS Number> (55)
75695-93-1

>  <ALogP> (55)
2.168

>  <HBA_Count> (55)
7

>  <HBD_Count> (55)
1

>  <Num_RotatableBonds> (55)
6

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/03021816082D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (56)
409

>  <Formula> (56)
C15H12N2O

>  <MolWeight> (56)
236.26858

>  <Item Name> (56)
Carbamazepine (Carbatrol)

>  <Catalog Number> (56)
S1693

>  <Synonyms> (56)
Equetro, Tegretol, Biston

>  <Target> (56)
Autophagy,Sodium Channel

>  <Form> (56)
Free Base

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

>  <CAS Number> (56)
298-46-4

>  <ALogP> (56)
2.679

>  <HBA_Count> (56)
1

>  <HBD_Count> (56)
1

>  <Num_RotatableBonds> (56)
0

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/03021816082D

 21 18  0  0  0  0  0  0  0  0999 V2000
    2.7976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   16.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   13.2726    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5107    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8951   15.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   13.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   15.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4639   16.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615   11.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (57)
413

>  <Formula> (57)
C16H31NaO4

>  <MolWeight> (57)
310.40471

>  <Item Name> (57)
Divalproex sodium

>  <Catalog Number> (57)
S1703

>  <Synonyms> (57)
Depakote, Epival

>  <Target> (57)
HDAC

>  <Form> (57)
Sodium Salt

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

>  <CAS Number> (57)
76584-70-8

>  <ALogP> (57)
4.025

>  <HBA_Count> (57)
1

>  <HBD_Count> (57)
0

>  <Num_RotatableBonds> (57)
10

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/03021816082D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.6073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4955    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  5 16  1  0  0  0  0
  1 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (58)
438

>  <Formula> (58)
C21H26N2O7

>  <MolWeight> (58)
418.44034

>  <Item Name> (58)
Nimodipine (Nimotop)

>  <Catalog Number> (58)
S1747

>  <Synonyms> (58)
Nimotop

>  <Target> (58)
Autophagy,Calcium Channel

>  <Form> (58)
Free Base

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

>  <CAS Number> (58)
66085-59-4

>  <ALogP> (58)
2.361

>  <HBA_Count> (58)
5

>  <HBD_Count> (58)
1

>  <Num_RotatableBonds> (58)
10

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/03021816082D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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C32H37NO8

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Tamoxifen Citrate (Nolvadex)

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S1972

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Istubal

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Estrogen/progestogen Receptor

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Citrate

>  <URL> (59)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

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54965-24-1

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1.966

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4

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0

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KW 2449

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S2158

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N/A

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Flt, Bcr-Abl, Aurora Kinase

>  <Form> (60)
Free Base

>  <URL> (60)
http://www.selleckchem.com/products/KW-2449.html

>  <CAS Number> (60)
1000669-72-6

>  <ALogP> (60)
2.723

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2

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2

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3

$$$$

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>  <Mol_ID> (61)
546

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C24H30ClN3O5

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ITF2357 (Givinostat)

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N/A

>  <Target> (61)
HDAC

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HCl & hydrate

>  <URL> (61)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

>  <CAS Number> (61)
732302-99-7

>  <ALogP> (61)
4.046

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3

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2

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9

$$$$
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553

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Proteasome

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Free Base

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M  END
>  <Mol_ID> (63)
559

>  <Formula> (63)
C20H22F3N5O

>  <MolWeight> (63)
405.4167896

>  <Item Name> (63)
SGI-1776 free base

>  <Catalog Number> (63)
S2198

>  <Synonyms> (63)
N/A

>  <Target> (63)
Pim

>  <Form> (63)
Free Base

>  <URL> (63)
http://www.selleckchem.com/products/SGI-1776.html

>  <CAS Number> (63)
1025065-69-3

>  <ALogP> (63)
5.206

>  <HBA_Count> (63)
3

>  <HBD_Count> (63)
1

>  <Num_RotatableBonds> (63)
6

$$$$
PP442.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (64)
569

>  <Formula> (64)
C16H16N6O

>  <MolWeight> (64)
308.33784

>  <Item Name> (64)
Torkinib (PP242)

>  <Catalog Number> (64)
S2218

>  <Synonyms> (64)
TORKinib

>  <Target> (64)
mTOR

>  <Form> (64)
Free Base

>  <URL> (64)
http://www.selleckchem.com/products/PP242.html

>  <CAS Number> (64)
1092351-67-1

>  <ALogP> (64)
2.908

>  <HBA_Count> (64)
3

>  <HBD_Count> (64)
3

>  <Num_RotatableBonds> (64)
2

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (65)
596

>  <Formula> (65)
C20H25ClN2O5

>  <MolWeight> (65)
408.8759

>  <Item Name> (65)
Amlodipine (Norvasc)

>  <Catalog Number> (65)
S1905

>  <Synonyms> (65)
Istin, Norvasc, Caduet

>  <Target> (65)
Calcium Channel

>  <Form> (65)
Free Base

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

>  <CAS Number> (65)
88150-42-9

>  <ALogP> (65)
1.576

>  <HBA_Count> (65)
5

>  <HBD_Count> (65)
2

>  <Num_RotatableBonds> (65)
10

$$$$
Rotundine.cdx
csChFnd80/03021816082D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (66)
608

>  <Formula> (66)
C21H25NO4

>  <MolWeight> (66)
355.4275

>  <Item Name> (66)
Rotundine

>  <Catalog Number> (66)
S2437

>  <Synonyms> (66)
N/A

>  <Target> (66)
Dopamine Receptor

>  <Form> (66)
Free Base

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

>  <CAS Number> (66)
483-14-7

>  <ALogP> (66)
3.599

>  <HBA_Count> (66)
4

>  <HBD_Count> (66)
0

>  <Num_RotatableBonds> (66)
4

$$$$
Parthenolide.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (67)
635

>  <Formula> (67)
C15H20O3

>  <MolWeight> (67)
248.3175

>  <Item Name> (67)
Parthenolide ((-)-Parthenolide)

>  <Catalog Number> (67)
S2341

>  <Synonyms> (67)
N/A

>  <Target> (67)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (67)
Free Base

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

>  <CAS Number> (67)
20554-84-1

>  <ALogP> (67)
2.923

>  <HBA_Count> (67)
3

>  <HBD_Count> (67)
0

>  <Num_RotatableBonds> (67)
0

$$$$
Chrysophanic acid.cdx
csChFnd80/03021816082D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (68)
647

>  <Formula> (68)
C15H10O4

>  <MolWeight> (68)
254.2375

>  <Item Name> (68)
Chrysophanic acid (Chrysophanol)

>  <Catalog Number> (68)
S2406

>  <Synonyms> (68)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (68)
EGFR, mTOR

>  <Form> (68)
Free Base

>  <URL> (68)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

>  <CAS Number> (68)
481-74-3

>  <ALogP> (68)
2.81

>  <HBA_Count> (68)
2

>  <HBD_Count> (68)
2

>  <Num_RotatableBonds> (68)
0

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/03021816082D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (69)
652

>  <Formula> (69)
C18H29ClN2O

>  <MolWeight> (69)
324.88866

>  <Item Name> (69)
Bupivacaine hydrochloride (Marcain)

>  <Catalog Number> (69)
S2454

>  <Synonyms> (69)
Marcain, Marcaine, Sensorcaine, Vivacaine

>  <Target> (69)
Sodium Channel

>  <Form> (69)
Hydrochloride

>  <URL> (69)
selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

>  <CAS Number> (69)
18010-40-7

>  <ALogP> (69)
4.692

>  <HBA_Count> (69)
1

>  <HBD_Count> (69)
1

>  <Num_RotatableBonds> (69)
5

$$$$
Clonidine HCl.cdx
csChFnd80/03021816082D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (70)
657

>  <Formula> (70)
C9H10Cl3N3

>  <MolWeight> (70)
266.5548

>  <Item Name> (70)
Clonidine hydrochloride (Catapres)

>  <Catalog Number> (70)
S2458

>  <Synonyms> (70)
Catapres

>  <Target> (70)
Adrenergic Receptor

>  <Form> (70)
Hydrochloride

>  <URL> (70)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

>  <CAS Number> (70)
4205-91-8

>  <ALogP> (70)
2.736

>  <HBA_Count> (70)
1

>  <HBD_Count> (70)
2

>  <Num_RotatableBonds> (70)
2

$$$$
Loperamide HCl.cdx
csChFnd80/03021816082D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9051    5.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8850    5.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2675    7.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2775    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9252    7.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5528    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2373    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2273    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8649    7.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5227    7.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555    0.6854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 24 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 24  1  0  0  0  0
M  END
>  <Mol_ID> (71)
668

>  <Formula> (71)
C29H34Cl2N2O2

>  <MolWeight> (71)
513.49846

>  <Item Name> (71)
Loperamide hydrochloride

>  <Catalog Number> (71)
S2480

>  <Synonyms> (71)
N/A

>  <Target> (71)
Opioid Receptor

>  <Form> (71)
Hydrochloride

>  <URL> (71)
http://www.selleckchem.com/products/Loperamide-hydrochloride.html

>  <CAS Number> (71)
34552-83-5

>  <ALogP> (71)
5.017

>  <HBA_Count> (71)
1

>  <HBD_Count> (71)
0

>  <Num_RotatableBonds> (71)
7

$$$$
Manidipine.cdx
csChFnd80/03021816082D

 45 49  0  0  0  0  0  0  0  0999 V2000
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   13.3200    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (72)
669

>  <Formula> (72)
C35H38N4O6

>  <MolWeight> (72)
610.69942

>  <Item Name> (72)
Manidipine (Manyper)

>  <Catalog Number> (72)
S2481

>  <Synonyms> (72)
Artedil, Iperten

>  <Target> (72)
Calcium Channel

>  <Form> (72)
Free Base

>  <URL> (72)
http://www.selleckchem.com/products/Manidipine(Manyper).html

>  <CAS Number> (72)
89226-50-6

>  <ALogP> (72)
5.058

>  <HBA_Count> (72)
4

>  <HBD_Count> (72)
1

>  <Num_RotatableBonds> (72)
12

$$$$
TAK-901.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (73)
672

>  <Formula> (73)
C28H32N4O3S

>  <MolWeight> (73)
504.64368

>  <Item Name> (73)
TAK-901

>  <Catalog Number> (73)
S2718

>  <Synonyms> (73)
N/A

>  <Target> (73)
Aurora Kinase

>  <Form> (73)
Free Base

>  <URL> (73)
http://www.selleckchem.com/products/tak-901.html

>  <CAS Number> (73)
934541-31-8

>  <ALogP> (73)
4.056

>  <HBA_Count> (73)
4

>  <HBD_Count> (73)
2

>  <Num_RotatableBonds> (73)
5

$$$$
AMG900.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (74)
675

>  <Formula> (74)
C28H21N7OS

>  <MolWeight> (74)
503.57764

>  <Item Name> (74)
AMG 900

>  <Catalog Number> (74)
S2719

>  <Synonyms> (74)
N/A

>  <Target> (74)
Aurora Kinase

>  <Form> (74)
Free Base

>  <URL> (74)
http://www.selleckchem.com/products/amg-900.html

>  <CAS Number> (74)
945595-80-2

>  <ALogP> (74)
6.487

>  <HBA_Count> (74)
6

>  <HBD_Count> (74)
2

>  <Num_RotatableBonds> (74)
6

$$$$
Nitrendipine.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (75)
682

>  <Formula> (75)
C18H20N2O6

>  <MolWeight> (75)
360.3612

>  <Item Name> (75)
Nitrendipine

>  <Catalog Number> (75)
S2491

>  <Synonyms> (75)
N/A

>  <Target> (75)
Calcium Channel

>  <Form> (75)
Free Base

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

>  <CAS Number> (75)
39562-70-4

>  <ALogP> (75)
2.115

>  <HBA_Count> (75)
4

>  <HBD_Count> (75)
1

>  <Num_RotatableBonds> (75)
7

$$$$
GSK2126458.cdx
csChFnd80/03021816082D

 36 40  0  0  0  0  0  0  0  0999 V2000
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APC

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901-47-3

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>  <Mol_ID> (80)
733

>  <Formula> (80)
C17H17N7

>  <MolWeight> (80)
319.36378

>  <Item Name> (80)
PP-121

>  <Catalog Number> (80)
S2622

>  <Synonyms> (80)
N/A

>  <Target> (80)
DNA-PK, mTOR, PDGF

>  <Form> (80)
Free Base

>  <URL> (80)
http://www.selleckchem.com/products/PP121.html

>  <CAS Number> (80)
1092788-83-4

>  <ALogP> (80)
2.583

>  <HBA_Count> (80)
4

>  <HBD_Count> (80)
2

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2

$$$$
WP1130.cdx
csChFnd80/03021816082D

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736

>  <Formula> (81)
C19H18BrN3O

>  <MolWeight> (81)
384.26972

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Degrasyn (WP1130)

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S2243

>  <Synonyms> (81)
N/A

>  <Target> (81)
DUB, Bcr-Abl

>  <Form> (81)
Free Base

>  <URL> (81)
http://www.selleckchem.com/products/WP1130.html

>  <CAS Number> (81)
856243-80-6

>  <ALogP> (81)
4.546

>  <HBA_Count> (81)
2

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1

>  <Num_RotatableBonds> (81)
6

$$$$
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csChFnd80/03021816082D

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767

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C27H33N7O4

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WYE-125132

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S2661

>  <Synonyms> (82)
N/A

>  <Target> (82)
mTOR

>  <Form> (82)
Free Base

>  <URL> (82)
http://www.selleckchem.com/products/wye-125132.html

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1144068-46-1

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2.093

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7

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2

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4

$$$$
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csChFnd80/03021816082D

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>  <Mol_ID> (83)
794

>  <Formula> (83)
C29H40N2O9

>  <MolWeight> (83)
560.6359

>  <Item Name> (83)
Geldanamycin

>  <Catalog Number> (83)
S2713

>  <Synonyms> (83)
N/A

>  <Target> (83)
HSP

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Free Base

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

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30562-34-6

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8

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3

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5

$$$$
MK-5108.cdx
csChFnd80/03021816082D

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>  <Mol_ID> (84)
822

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C22H21ClFN3O3S

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461.9368432

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MK-5108 (VX-689)

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S2770

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N/A

>  <Target> (84)
Aurora Kinase

>  <Form> (84)
Free Base

>  <URL> (84)
http://www.selleckchem.com/products/mk-5108-vx-689.html

>  <CAS Number> (84)
1010085-13-8

>  <ALogP> (84)
5.574

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4

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1

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7

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/03021816082D

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>  <Mol_ID> (85)
827

>  <Formula> (85)
C20H22ClN3O2

>  <MolWeight> (85)
371.86058

>  <Item Name> (85)
Tubastatin A hydrochloride

>  <Catalog Number> (85)
S2627

>  <Synonyms> (85)
N/A

>  <Target> (85)
HDAC

>  <Form> (85)
Hydrochloride

>  <URL> (85)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

>  <CAS Number> (85)
1310693-92-5

>  <ALogP> (85)
3.463

>  <HBA_Count> (85)
1

>  <HBD_Count> (85)
1

>  <Num_RotatableBonds> (85)
3

$$$$
PF-04691502.cdx
csChFnd80/03021816082D

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>  <Mol_ID> (86)
829

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PF-04691502

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>  <Synonyms> (86)
N/A

>  <Target> (86)
mTOR, PI3K, Akt

>  <Form> (86)
Free Base

>  <URL> (86)
http://www.selleckchem.com/products/pf-04691502.html

>  <CAS Number> (86)
1013101-36-4

>  <ALogP> (86)
1.616

>  <HBA_Count> (86)
6

>  <HBD_Count> (86)
2

>  <Num_RotatableBonds> (86)
6

$$$$
Lacidipine.cdx
csChFnd80/03021816082D

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>  <Mol_ID> (87)
836

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C26H33NO6

>  <MolWeight> (87)
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>  <Item Name> (87)
Lacidipine (Lacipil, Motens)

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Lacipil, Motens

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Calcium Channel

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Free Base

>  <URL> (87)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

>  <CAS Number> (87)
103890-78-4

>  <ALogP> (87)
3.824

>  <HBA_Count> (87)
6

>  <HBD_Count> (87)
1

>  <Num_RotatableBonds> (87)
11

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (88)
842

>  <Formula> (88)
C15H25ClN2O2

>  <MolWeight> (88)
300.8242

>  <Item Name> (88)
Tetracaine hydrochloride (Pontocaine)

>  <Catalog Number> (88)
S2573

>  <Synonyms> (88)
N/A

>  <Target> (88)
Calcium Channel

>  <Form> (88)
Hydrochloride

>  <URL> (88)
http://www.selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

>  <CAS Number> (88)
136-47-0

>  <ALogP> (88)
3.343

>  <HBA_Count> (88)
2

>  <HBD_Count> (88)
1

>  <Num_RotatableBonds> (88)
9

$$$$
NVP-BGT226.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (89)
909

>  <Formula> (89)
C32H29F3N6O6

>  <MolWeight> (89)
650.6044696

>  <Item Name> (89)
NVP-BGT226

>  <Catalog Number> (89)
S2749

>  <Synonyms> (89)
N/A

>  <Target> (89)
PI3K, mTOR

>  <Form> (89)
Maleate

>  <URL> (89)
http://www.selleckchem.com/products/nvp-bgt226.html

>  <CAS Number> (89)
1245537-68-1

>  <ALogP> (89)
1.618

>  <HBA_Count> (89)
6

>  <HBD_Count> (89)
1

>  <Num_RotatableBonds> (89)
7

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/03021816082D

 32 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (90)
913

>  <Formula> (90)
C25H30ClI2NO3

>  <MolWeight> (90)
681.77254

>  <Item Name> (90)
Amiodarone HCl

>  <Catalog Number> (90)
S1979

>  <Synonyms> (90)
N/A

>  <Target> (90)
Potassium Channel

>  <Form> (90)
Hydrochloride

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

>  <CAS Number> (90)
19774-82-4

>  <ALogP> (90)
7.62

>  <HBA_Count> (90)
3

>  <HBD_Count> (90)
0

>  <Num_RotatableBonds> (90)
11

$$$$
3-Methyladenine.cdx
csChFnd80/03021816082D

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  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (91)
915

>  <Formula> (91)
C6H7N5

>  <MolWeight> (91)
149.15328

>  <Item Name> (91)
3-Methyladenine (3-MA)

>  <Catalog Number> (91)
S2767

>  <Synonyms> (91)
3-MA

>  <Target> (91)
PI3K

>  <Form> (91)
Free Base

>  <URL> (91)
http://www.selleckchem.com/products/3-methyladenine.html

>  <CAS Number> (91)
5142-23-4

>  <ALogP> (91)
-0.236

>  <HBA_Count> (91)
3

>  <HBD_Count> (91)
1

>  <Num_RotatableBonds> (91)
0

$$$$
CEP-18770.cdx
csChFnd80/03021816082D

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>  <Mol_ID> (92)
919

>  <Formula> (92)
C21H28BN3O5

>  <MolWeight> (92)
413.27512

>  <Item Name> (92)
Delanzomib (CEP-18770)

>  <Catalog Number> (92)
S1157

>  <Synonyms> (92)
N/A

>  <Target> (92)
Proteasome

>  <Form> (92)
Free Base

>  <URL> (92)
http://www.selleckchem.com/products/cep-18770.html

>  <CAS Number> (92)
847499-27-8

>  <ALogP> (92)
2.646

>  <HBA_Count> (92)
3

>  <HBD_Count> (92)
3

>  <Num_RotatableBonds> (92)
9

$$$$
PCI-34051.cdx
csChFnd80/03021816082D

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>  <Mol_ID> (93)
921

>  <Formula> (93)
C17H16N2O3

>  <MolWeight> (93)
296.32054

>  <Item Name> (93)
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S2012

>  <Synonyms> (93)
N/A

>  <Target> (93)
HDAC

>  <Form> (93)
Free Base

>  <URL> (93)
http://www.selleckchem.com/products/pci-34051.html

>  <CAS Number> (93)
950762-95-5

>  <ALogP> (93)
2.911

>  <HBA_Count> (93)
2

>  <HBD_Count> (93)
1

>  <Num_RotatableBonds> (93)
4

$$$$
CUDC-907.cdx
csChFnd80/03021816082D

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>  <Mol_ID> (94)
926

>  <Formula> (94)
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>  <MolWeight> (94)
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>  <Item Name> (94)
CUDC-907

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S2759

>  <Synonyms> (94)
N/A

>  <Target> (94)
HDAC, PI3K

>  <Form> (94)
Free Base

>  <URL> (94)
http://www.selleckchem.com/products/cudc-907.html

>  <CAS Number> (94)
1339928-25-4

>  <ALogP> (94)
2.303

>  <HBA_Count> (94)
8

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1

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7

$$$$
Nocodazole.cdx
csChFnd80/03021816082D

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>  <Mol_ID> (95)
932

>  <Formula> (95)
C14H11N3O3S

>  <MolWeight> (95)
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Nocodazole

>  <Catalog Number> (95)
S2775

>  <Synonyms> (95)
N/A

>  <Target> (95)
Microtubule Associated

>  <Form> (95)
Free Base

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

>  <CAS Number> (95)
31430-18-9

>  <ALogP> (95)
3.008

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4

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2

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4

$$$$
M344.cdx
csChFnd80/03021816082D

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csChFnd80/03021816082D

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Sirtuin

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Free Base

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410536-97-9

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$$$$
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mTOR

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csChFnd80/03021816082D

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HDAC

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csChFnd80/03021816082D

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GABA Receptor, HDAC

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Thalidomide.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (102)
978

>  <Formula> (102)
C13H10N2O4

>  <MolWeight> (102)
258.2295

>  <Item Name> (102)
Thalidomide

>  <Catalog Number> (102)
S1193

>  <Synonyms> (102)
Thalomid

>  <Target> (102)
E3 Ligase ,TNF-alpha

>  <Form> (102)
Free Base

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

>  <CAS Number> (102)
50-35-1

>  <ALogP> (102)
0.097

>  <HBA_Count> (102)
4

>  <HBD_Count> (102)
1

>  <Num_RotatableBonds> (102)
1

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (103)
1007

>  <Formula> (103)
C21H26Cl2F3N3S

>  <MolWeight> (103)
480.4174496

>  <Item Name> (103)
Trifluoperazine 2HCl

>  <Catalog Number> (103)
S3201

>  <Synonyms> (103)
N/A

>  <Target> (103)
Dopamine Receptor

>  <Form> (103)
2HCl

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

>  <CAS Number> (103)
440-17-5

>  <ALogP> (103)
5.739

>  <HBA_Count> (103)
0

>  <HBD_Count> (103)
0

>  <Num_RotatableBonds> (103)
5

$$$$
carfilzomib(PR-171).cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (104)
1023

>  <Formula> (104)
C40H57N5O7

>  <MolWeight> (104)
719.90988

>  <Item Name> (104)
Carfilzomib (PR-171)

>  <Catalog Number> (104)
S2853

>  <Synonyms> (104)
N/A

>  <Target> (104)
Proteasome

>  <Form> (104)
Free Base

>  <URL> (104)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

>  <CAS Number> (104)
868540-17-4

>  <ALogP> (104)
3.799

>  <HBA_Count> (104)
7

>  <HBD_Count> (104)
4

>  <Num_RotatableBonds> (104)
20

$$$$
Azelnidipine.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (105)
1043

>  <Formula> (105)
C33H34N4O6

>  <MolWeight> (105)
582.64626

>  <Item Name> (105)
Azelnidipine

>  <Catalog Number> (105)
S3053

>  <Synonyms> (105)
N/A

>  <Target> (105)
Calcium Channel

>  <Form> (105)
Free Base

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

>  <CAS Number> (105)
123524-52-7

>  <ALogP> (105)
4.941

>  <HBA_Count> (105)
4

>  <HBD_Count> (105)
2

>  <Num_RotatableBonds> (105)
11

$$$$
Forskolin.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (106)
1045

>  <Formula> (106)
C22H34O7

>  <MolWeight> (106)
410.50116

>  <Item Name> (106)
Forskolin

>  <Catalog Number> (106)
S2449

>  <Synonyms> (106)
Coleonol

>  <Target> (106)
cAMP

>  <Form> (106)
Free Base

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

>  <CAS Number> (106)
66575-29-9

>  <ALogP> (106)
0.837

>  <HBA_Count> (106)
4

>  <HBD_Count> (106)
2

>  <Num_RotatableBonds> (106)
3

$$$$
IOX2.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (107)
1109

>  <Formula> (107)
C19H16N2O5

>  <MolWeight> (107)
352.34074

>  <Item Name> (107)
IOX2

>  <Catalog Number> (107)
S2919

>  <Synonyms> (107)
N/A

>  <Target> (107)
HIF

>  <Form> (107)
Free Base

>  <URL> (107)
http://www.selleckchem.com/products/iox2.html

>  <CAS Number> (107)
931398-72-0

>  <ALogP> (107)
1.153

>  <HBA_Count> (107)
3

>  <HBD_Count> (107)
2

>  <Num_RotatableBonds> (107)
5

$$$$
Flunarizine dihydrochloride.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (108)
1140

>  <Formula> (108)
C26H28Cl2F2N2

>  <MolWeight> (108)
477.4167264

>  <Item Name> (108)
Flunarizine 2HCl

>  <Catalog Number> (108)
S2030

>  <Synonyms> (108)
N/A

>  <Target> (108)
Calcium Channel

>  <Form> (108)
2HCl

>  <URL> (108)
http://www.selleckchem.com/products/flunarizine-dihydrochloride.html

>  <CAS Number> (108)
30484-77-6

>  <ALogP> (108)
6.699

>  <HBA_Count> (108)
0

>  <HBD_Count> (108)
0

>  <Num_RotatableBonds> (108)
6

$$$$
Cleviprex.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (109)
1155

>  <Formula> (109)
C21H23Cl2NO6

>  <MolWeight> (109)
456.31642

>  <Item Name> (109)
Clevidipine Butyrate

>  <Catalog Number> (109)
S2080

>  <Synonyms> (109)
N/A

>  <Target> (109)
Calcium Channel

>  <Form> (109)
Free Base

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

>  <CAS Number> (109)
167221-71-8

>  <ALogP> (109)
4.145

>  <HBA_Count> (109)
6

>  <HBD_Count> (109)
1

>  <Num_RotatableBonds> (109)
10

$$$$
Gabexate mesylate.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (110)
1160

>  <Formula> (110)
C17H27N3O7S

>  <MolWeight> (110)
417.47718

>  <Item Name> (110)
Gabexate mesylate

>  <Catalog Number> (110)
S2101

>  <Synonyms> (110)
N/A

>  <Target> (110)
Proteasome

>  <Form> (110)
Mesylate

>  <URL> (110)
http://www.selleckchem.com/products/gabexate-mesylate.html

>  <CAS Number> (110)
56974-61-9

>  <ALogP> (110)
1.774

>  <HBA_Count> (110)
4

>  <HBD_Count> (110)
2

>  <Num_RotatableBonds> (110)
12

$$$$
ARC029(Nilvadipine).cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (111)
1175

>  <Formula> (111)
C19H19N3O6

>  <MolWeight> (111)
385.37066

>  <Item Name> (111)
Nilvadipine (ARC029)

>  <Catalog Number> (111)
S2721

>  <Synonyms> (111)
N/A

>  <Target> (111)
Calcium Channel

>  <Form> (111)
Free Base

>  <URL> (111)
http://www.selleckchem.com/products/nilvadipine-arc029.html

>  <CAS Number> (111)
75530-68-6

>  <ALogP> (111)
2.087

>  <HBA_Count> (111)
4

>  <HBD_Count> (111)
1

>  <Num_RotatableBonds> (111)
7

$$$$
aspirin.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (112)
1179

>  <Formula> (112)
C9H8O4

>  <MolWeight> (112)
180.15742

>  <Item Name> (112)
Aspirin (Acetylsalicylic acid)

>  <Catalog Number> (112)
S3017

>  <Synonyms> (112)
N/A

>  <Target> (112)
COX

>  <Form> (112)
Free Base

>  <URL> (112)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

>  <CAS Number> (112)
50-78-2

>  <ALogP> (112)
1.227

>  <HBA_Count> (112)
3

>  <HBD_Count> (112)
0

>  <Num_RotatableBonds> (112)
3

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (113)
1181

>  <Formula> (113)
C11H6F3NO2S

>  <MolWeight> (113)
273.2310496

>  <Item Name> (113)
SMI-4a

>  <Catalog Number> (113)
S8005

>  <Synonyms> (113)
N/A

>  <Target> (113)
Pim

>  <Form> (113)
Free Base

>  <URL> (113)
http://www.selleckchem.com/products/smi-4a.html

>  <CAS Number> (113)
438190-29-5

>  <ALogP> (113)
2.884

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2

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1

>  <Num_RotatableBonds> (113)
2

$$$$
ACY-1215.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (119)
1254

>  <Formula> (119)
C25H32N4O7S

>  <MolWeight> (119)
532.60918

>  <Item Name> (119)
Oprozomib (ONX 0912)

>  <Catalog Number> (119)
S7049

>  <Synonyms> (119)
N/A

>  <Target> (119)
Proteasome

>  <Form> (119)
Free Base

>  <URL> (119)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

>  <CAS Number> (119)
935888-69-0

>  <ALogP> (119)
-0.202

>  <HBA_Count> (119)
8

>  <HBD_Count> (119)
3

>  <Num_RotatableBonds> (119)
14

$$$$
sodium phenylbutyrate.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (120)
1309

>  <Formula> (120)
C10H11NaO2

>  <MolWeight> (120)
186.18291

>  <Item Name> (120)
Sodium Phenylbutyrate

>  <Catalog Number> (120)
S4125

>  <Synonyms> (120)
N/A

>  <Target> (120)
HDAC

>  <Form> (120)
Sodium Salt

>  <URL> (120)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

>  <CAS Number> (120)
1716-12-7

>  <ALogP> (120)
2.497

>  <HBA_Count> (120)
2

>  <HBD_Count> (120)
0

>  <Num_RotatableBonds> (120)
5

$$$$
GDC-0349.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (121)
1320

>  <Formula> (121)
C24H32N6O3

>  <MolWeight> (121)
452.54928

>  <Item Name> (121)
GDC-0349

>  <Catalog Number> (121)
S8040

>  <Synonyms> (121)
RG7603

>  <Target> (121)
mTOR

>  <Form> (121)
Free Base

>  <URL> (121)
https://www.selleckchem.com/products/gdc-0349.html

>  <CAS Number> (121)
1207360-89-1

>  <ALogP> (121)
1.982

>  <HBA_Count> (121)
5

>  <HBD_Count> (121)
2

>  <Num_RotatableBonds> (121)
5

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/03021816082D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (122)
1325

>  <Formula> (122)
C18H18N2O4

>  <MolWeight> (122)
326.34652

>  <Item Name> (122)
Scriptaid

>  <Catalog Number> (122)
S8043

>  <Synonyms> (122)
Scriptide, GCK 1026

>  <Target> (122)
HDAC

>  <Form> (122)
Free Base

>  <URL> (122)
https://www.selleckchem.com/products/scriptaid.html

>  <CAS Number> (122)
287383-59-9

>  <ALogP> (122)
2.119

>  <HBA_Count> (122)
3

>  <HBD_Count> (122)
1

>  <Num_RotatableBonds> (122)
6

$$$$
ONX-0914 (PR-957).cdx
csChFnd80/03021816082D

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Proteasome

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csChFnd80/03021816082D

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DUB

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Free Base

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30675-13-9

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3.982

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2

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0

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0

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IU1.cdx
csChFnd80/03021816082D

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Proteasome

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Free Base

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314245-33-5

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4

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LDN-57444.cdx
csChFnd80/03021816082D

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N/A

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Proteasome

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Free Base

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http://www.selleckchem.com/products/ldn-57444.html

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csChFnd80/03021816082D

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DUB

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p97

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Free Base

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1418013-75-8

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$$$$
GNE-0877.cdx
csChFnd80/03021816082D

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1704

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C14H16F3N7

>  <MolWeight> (134)
339.3189496

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GNE-0877

>  <Catalog Number> (134)
S7367

>  <Synonyms> (134)
N/A

>  <Target> (134)
Others

>  <Form> (134)
Free Base

>  <URL> (134)
http://www.selleckchem.com/products/gne-0877.html

>  <CAS Number> (134)
1374828-69-9

>  <ALogP> (134)
2.871

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3

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2

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5

$$$$
Vincristine Sulfate.cdx
csChFnd80/03021816082D

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>  <Mol_ID> (135)
1712

>  <Formula> (135)
C46H58N4O14S

>  <MolWeight> (135)
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>  <Item Name> (135)
Vincristine Sulfate

>  <Catalog Number> (135)
S1241

>  <Synonyms> (135)
Leurocristine

>  <Target> (135)
Autophagy,Microtubule Associated

>  <Form> (135)
Sulfate

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

>  <CAS Number> (135)
2068-78-2

>  <ALogP> (135)
3.365

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8

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1

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10

$$$$
GNE7915.cdx
csChFnd80/03021816082D

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>  <Target> (136)
Others

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Free Base

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http://www.selleckchem.com/products/gne-7915.html

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1351761-44-8

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Temsirolimus.cdx
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Temsirolimus (CCI-779, NSC 683864)

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S1044

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N/A

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mTOR

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Free Base

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

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162635-04-3

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6.039

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12

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3

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11

$$$$
GNE-9605.cdx
csChFnd80/03021816082D

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GNE-9605

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LRRK2

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Free Base

>  <URL> (138)
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1536200-31-3

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2.715

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4

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6

$$$$
Piperlongumine.cdx
csChFnd80/03021816082D

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1866

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C17H19NO5

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Piperlongumine

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S7551

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PPLGM

>  <Target> (139)
ROS,CRM

>  <Form> (139)
Free Base

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

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20069-09-4

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2.135

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5

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0

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5

$$$$
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csChFnd80/03021816082D

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1875

>  <Formula> (140)
C24H18FN3O2

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399.4170232

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GSK2578215A

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S7664

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N/A

>  <Target> (140)
LRRK2

>  <Form> (140)
Free Base

>  <URL> (140)
http://www.selleckchem.com/products/gsk2578215a.html

>  <CAS Number> (140)
1285515-21-0

>  <ALogP> (140)
3.985

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4

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1

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6

$$$$
MHY1485.cdx
csChFnd80/03021816082D

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>  <Mol_ID> (141)
1941

>  <Formula> (141)
C17H21N7O4

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S7811

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N/A

>  <Target> (141)
mTOR

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Free Base

>  <URL> (141)
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>  <CAS Number> (141)
326914-06-1

>  <ALogP> (141)
2.653

>  <HBA_Count> (141)
5

>  <HBD_Count> (141)
1

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5

$$$$
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>  <Mol_ID> (142)
2011

>  <Formula> (142)
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SBI-0206965

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>  <Synonyms> (142)
N/A

>  <Target> (142)
Autophagy

>  <Form> (142)
Free Base

>  <URL> (142)
http://www.selleckchem.com/products/sbi-0206965.html

>  <CAS Number> (142)
no

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4.128

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7

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2

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8

$$$$
S1096-JNJ26481585.cdx
csChFnd80/03021816082D

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S1096

>  <Synonyms> (143)
N/A

>  <Target> (143)
HDAC

>  <Form> (143)
Dihydrochloride

>  <URL> (143)
http://www.selleckchem.com/products/JNJ-26481585.html

>  <CAS Number> (143)
875320-31-3

>  <ALogP> (143)
2.749

>  <HBA_Count> (143)
3

>  <HBD_Count> (143)
2

>  <Num_RotatableBonds> (143)
6

$$$$
Spautin-1.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (144)
2047

>  <Formula> (144)
C15H11F2N3

>  <MolWeight> (144)
271.2647464

>  <Item Name> (144)
Spautin-1

>  <Catalog Number> (144)
S7888

>  <Synonyms> (144)
N/A

>  <Target> (144)
Autophagy

>  <Form> (144)
Free Base

>  <URL> (144)
http://www.selleckchem.com/products/spautin-1.html

>  <CAS Number> (144)
1262888-28-7

>  <ALogP> (144)
3.73

>  <HBA_Count> (144)
2

>  <HBD_Count> (144)
1

>  <Num_RotatableBonds> (144)
3

$$$$
Metformin hydrochloride.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (145)
2116

>  <Formula> (145)
C4H12ClN5

>  <MolWeight> (145)
165.62458

>  <Item Name> (145)
Metformin hydrochloride (Glucophage)

>  <Catalog Number> (145)
S1950

>  <Synonyms> (145)
Glucophage, Riomet, Diabex

>  <Target> (145)
Others

>  <Form> (145)
Hydrochloride

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

>  <CAS Number> (145)
1115-70-4

>  <ALogP> (145)
-0.36

>  <HBA_Count> (145)
0

>  <HBD_Count> (145)
2

>  <Num_RotatableBonds> (145)
3

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (146)
2205

>  <Formula> (146)
C18H28ClN3O5S

>  <MolWeight> (146)
433.95002

>  <Item Name> (146)
Hydroxychloroquine Sulfate

>  <Catalog Number> (146)
S4430

>  <Synonyms> (146)
N/A

>  <Target> (146)
Autophagy

>  <Form> (146)
Sulfate

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

>  <CAS Number> (146)
747-36-4

>  <ALogP> (146)
2.85

>  <HBA_Count> (146)
1

>  <HBD_Count> (146)
2

>  <Num_RotatableBonds> (146)
9

$$$$
PF-06447475.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (147)
2267

>  <Formula> (147)
C17H15N5O

>  <MolWeight> (147)
305.3339

>  <Item Name> (147)
PF-06447475

>  <Catalog Number> (147)
S8202

>  <Synonyms> (147)
N/A

>  <Target> (147)
LRRK2

>  <Form> (147)
Free Base

>  <URL> (147)
http://www.selleckchem.com/products/pf-06447475.html

>  <CAS Number> (147)
1527473-33-1

>  <ALogP> (147)
2.33

>  <HBA_Count> (147)
3

>  <HBD_Count> (147)
1

>  <Num_RotatableBonds> (147)
2

$$$$
PIK-III.cdx
csChFnd80/03021816082D

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>  <Mol_ID> (148)
2287

>  <Formula> (148)
C17H17N7

>  <MolWeight> (148)
319.36378

>  <Item Name> (148)
PIK-III

>  <Catalog Number> (148)
S7683

>  <Synonyms> (148)
VPS34-IN2

>  <Target> (148)
Autophagy

>  <Form> (148)
Free Base

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

>  <CAS Number> (148)
1383716-40-2

>  <ALogP> (148)
2.2

>  <HBA_Count> (148)
5

>  <HBD_Count> (148)
2

>  <Num_RotatableBonds> (148)
5

$$$$
SMER28.cdx
csChFnd80/03021816082D

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    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.9000    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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M  END
>  <Mol_ID> (149)
2288

>  <Formula> (149)
C11H10BrN3

>  <MolWeight> (149)
264.1212

>  <Item Name> (149)
SMER28

>  <Catalog Number> (149)
S8240

>  <Synonyms> (149)
N/A

>  <Target> (149)
Autophagy

>  <Form> (149)
Free Base

>  <URL> (149)
http://www.selleckchem.com/products/smer28.html

>  <CAS Number> (149)
307538-42-7

>  <ALogP> (149)
3.101

>  <HBA_Count> (149)
2

>  <HBD_Count> (149)
1

>  <Num_RotatableBonds> (149)
3

$$$$
MRT68921.cdx
csChFnd80/03021816082D

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A   35
xHCl
M  END
>  <Mol_ID> (150)
2552

>  <Formula> (150)
C26H36N6O2R

>  <MolWeight> (150)
464.60304

>  <Item Name> (150)
MRT67307 HCl

>  <Catalog Number> (150)
S7948

>  <Synonyms> (150)
N/A

>  <Target> (150)
I¦ÊB/IKK

>  <Form> (150)
hydrochloride

>  <URL> (150)
http://www.selleckchem.com/products/mrt67307.html

>  <CAS Number> (150)
1190378-57-4 (free-base)

>  <ALogP> (150)
4.257

>  <HBA_Count> (150)
4

>  <HBD_Count> (150)
3

>  <Num_RotatableBonds> (150)
11

$$$$
3BDO.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (151)
2774

>  <Formula> (151)
C18H17NO5

>  <MolWeight> (151)
327.33128

>  <Item Name> (151)
3BDO

>  <Catalog Number> (151)
S8317

>  <Synonyms> (151)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (151)
FKBP1A

>  <Form> (151)
free base

>  <URL> (151)
http://www.selleckchem.com/products/3bdo.html

>  <CAS Number> (151)
890405-51-3

>  <ALogP> (151)
3.782

>  <HBA_Count> (151)
3

>  <HBD_Count> (151)
0

>  <Num_RotatableBonds> (151)
6

$$$$
Lys05.cdx
csChFnd80/03021816082D

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 28 24  1  0  0  0  0
 26 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (152)
2785

>  <Formula> (152)
C23H26Cl5N5

>  <MolWeight> (152)
549.75104

>  <Item Name> (152)
Lys05

>  <Catalog Number> (152)
S8369

>  <Synonyms> (152)
N/A

>  <Target> (152)
Autophagy

>  <Form> (152)
Trihydrochloride

>  <URL> (152)
http://www.selleckchem.com/products/lys05.html

>  <CAS Number> (152)
1391426-24-6

>  <ALogP> (152)
6.082

>  <HBA_Count> (152)
2

>  <HBD_Count> (152)
2

>  <Num_RotatableBonds> (152)
8

$$$$
Autophinib.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (153)
2796

>  <Formula> (153)
C14H11ClN6O3

>  <MolWeight> (153)
346.72854

>  <Item Name> (153)
Autophinib

>  <Catalog Number> (153)
S8596

>  <Synonyms> (153)
N/A

>  <Target> (153)
autophagy

>  <Form> (153)
free base

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

>  <CAS Number> (153)
1644443-47-9

>  <ALogP> (153)
4.118

>  <HBA_Count> (153)
4

>  <HBD_Count> (153)
2

>  <Num_RotatableBonds> (153)
5

$$$$
S3606 Fangchinoline.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (154)
2815

>  <Formula> (154)
C37H40N2O6

>  <MolWeight> (154)
608.7233

>  <Item Name> (154)
Fangchinoline

>  <Catalog Number> (154)
S3606

>  <Synonyms> (154)
N/A

>  <Target> (154)
HIV-1

>  <Form> (154)
free base

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

>  <CAS Number> (154)
33889-68-8

>  <ALogP> (154)
6.992

>  <HBA_Count> (154)
5

>  <HBD_Count> (154)
1

>  <Num_RotatableBonds> (154)
3

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/03021816082D

  8  7  0  0  0  0  0  0  0  0999 V2000
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (155)
2857

>  <Formula> (155)
C3H5NO4

>  <MolWeight> (155)
119.0761

>  <Item Name> (155)
3-Nitropropionic acid

>  <Catalog Number> (155)
S3652

>  <Synonyms> (155)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (155)
mitochondrial respiratory Complex II succin

>  <Form> (155)
free base

>  <URL> (155)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

>  <CAS Number> (155)
504-88-1

>  <ALogP> (155)
0.02

>  <HBA_Count> (155)
1

>  <HBD_Count> (155)
0

>  <Num_RotatableBonds> (155)
3

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/03021816082D

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M  END
>  <Mol_ID> (156)
2903

>  <Formula> (156)
C7H22Cl3N3

>  <MolWeight> (156)
254.62868

>  <Item Name> (156)
Spermidine trihydrochloride

>  <Catalog Number> (156)
S3653

>  <Synonyms> (156)
4-Azaoctamethylenediamine trihydrochloride

>  <Target> (156)
NMDAR,Autophagy

>  <Form> (156)
trihydrochloride

>  <URL> (156)
http://www.selleckchem.com/products/spermidine-trihydrochloride.html

>  <CAS Number> (156)
334-50-9

>  <ALogP> (156)
-0.024

>  <HBA_Count> (156)
0

>  <HBD_Count> (156)
3

>  <Num_RotatableBonds> (156)
7

$$$$
