Mrv1902 02111916202D          

 34 37  0  0  0  0            999 V2000
    3.3035   -0.3847    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -4.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781   -3.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271   -3.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -3.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -4.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -4.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -3.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465   -4.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -4.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951   -3.2233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -3.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588   -3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -2.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657   -1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070   -2.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -2.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818   -1.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645   -0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830   -3.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9113   -4.7043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911   -3.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -0.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683   -1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -0.7748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444    0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849    0.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642    1.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606    1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649    0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685    2.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728    2.8772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 14 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
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 20 24  1  0  0  0  0
 26 29  1  0  0  0  0
 30 29  2  0  0  0  0
 28 26  2  0  0  0  0
 31 30  1  0  0  0  0
 32 28  1  0  0  0  0
 32 31  2  0  0  0  0
 34 33  3  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000187

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H27N5O2.ClH/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);1H

> <INCHI_KEY>
RPZBRGFNBNQSOP-UHFFFAOYSA-N

> <FORMULA>
C26H28ClN5O2

> <MOLECULAR_WEIGHT>
477.986

> <EXACT_MASS>
477.193152872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.9077211565416

> <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 hydrochloride

> <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>
17.006896668546844

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.192647847280845

> <JCHEM_PKA_STRONGEST_BASIC>
8.604416954750189

> <JCHEM_POLAR_SURFACE_AREA>
102.28999999999999

> <JCHEM_REFRACTIVITY>
129.7114

> <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>
DBSALT000187

> <NAME>
Vilazodone hydrochloride

> <DRUG_DRUGBANK_ID>
DB06684

> <DRUG_NAME>
Vilazodone

> <CAS_NUMBER>
163521-08-2

> <UNII>
U8HTX2GK8J

$$$$