Mrv0541 08261312322D          

 34 34  0  0  0  0            999 V2000
    0.6153    0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2919   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5774   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962    2.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5774   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962    0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   -0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403    0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673    0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5774   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817    1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -1.4381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   -0.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2919   -1.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    1.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630   -2.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817    2.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9500    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 16 13  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  9  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  2  0  0  0  0
 22 10  1  0  0  0  0
 22 18  2  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 17  1  0  0  0  0
 25 23  2  0  0  0  0
 26 18  1  0  0  0  0
 26 24  2  0  0  0  0
 27 14  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 27 22  1  0  0  0  0
 28 19  3  0  0  0  0
 29  3  1  0  0  0  0
 29 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30  4  1  0  0  0  0
 30 23  1  0  0  0  0
 31  5  1  0  0  0  0
 31 24  1  0  0  0  0
 32  6  1  0  0  0  0
 32 25  1  0  0  0  0
 33  7  1  0  0  0  0
 33 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000534

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H38N2O4.ClH/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;/h9-12,17-18,20H,8,13-16H2,1-7H3;1H

> <INCHI_KEY>
DOQPXTMNIUCOSY-UHFFFAOYSA-N

> <FORMULA>
C27H39ClN2O4

> <MOLECULAR_WEIGHT>
491.063

> <EXACT_MASS>
490.259835453

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9979075901666074

> <JCHEM_AVERAGE_POLARIZABILITY>
52.66403412335922

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile hydrochloride

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
5.043185821000002

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.67844357225492

> <JCHEM_POLAR_SURFACE_AREA>
63.95000000000002

> <JCHEM_REFRACTIVITY>
132.64789999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000534

> <NAME>
Verapamil hydrochloride

> <DRUG_DRUGBANK_ID>
DB00661

> <DRUG_NAME>
Verapamil

> <CAS_NUMBER>
152-11-4

> <UNII>
V3888OEY5R

$$$$