Mrv1909 12051917512D          

 32 33  0  0  0  0            999 V2000
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   -2.6408   -2.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    1.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718    2.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908    0.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6408    1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6408   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7843    3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 27  1  0  0  0  0
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 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00132

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C=C(CCNCCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3

> <INCHI_KEY>
UPKQNCPKPOLASS-UHFFFAOYSA-N

> <FORMULA>
C26H36N2O4

> <MOLECULAR_WEIGHT>
440.575

> <EXACT_MASS>
440.26750765

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
51.47059229071946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.660137883666668

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.291138570478047

> <JCHEM_POLAR_SURFACE_AREA>
72.74000000000001

> <JCHEM_REFRACTIVITY>
127.35319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norverapamil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00132

> <NAME>
Norverapamil

> <UNII>
957Z3K3R56

$$$$