Mrv1902 02111916202D          

 33 37  0  0  0  0            999 V2000
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    0.9250   -2.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1899   -3.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1856   -3.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4294    3.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 16 17  1  0  0  0  0
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 31 30  2  0  0  0  0
 33 32  3  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06684

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=CC2=CC(=CC=C2O1)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)

> <INCHI_KEY>
SGEGOXDYSFKCPT-UHFFFAOYSA-N

> <FORMULA>
C26H27N5O2

> <MOLECULAR_WEIGHT>
441.5249

> <EXACT_MASS>
441.216475133

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
50.029527234107036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
3.715303905999999

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.00689666854684

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.192647847280842

> <JCHEM_PKA_STRONGEST_BASIC>
8.604416954750189

> <JCHEM_POLAR_SURFACE_AREA>
102.28999999999999

> <JCHEM_REFRACTIVITY>
129.71140000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bosutinib monohydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06684

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Vilazodone

> <SYNONYMS>
Vilazodona; Vilazodone; Vilazodonum

> <PRODUCTS>
Viibryd; Vilazodone; Vilazodone Hydrochloride; Vilazodone hydrochloride

> <SALTS>
Vilazodone hydrochloride

$$$$