[NO NAME]
  Mrv0541 09021220312D          
Created with ChemWriter - http://chemwriter.com
 32 33  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DBMET00619

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
OAAPYTCHFIIVON-UHFFFAOYSA-N

> <FORMULA>
C26H36N2O4

> <MOLECULAR_WEIGHT>
440.575

> <EXACT_MASS>
440.26750765

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9958677712926701

> <JCHEM_AVERAGE_POLARIZABILITY>
50.799550088899856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.408625715808291

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.268739644861553

> <JCHEM_PKA_STRONGEST_BASIC>
9.438919752206088

> <JCHEM_POLAR_SURFACE_AREA>
74.95

> <JCHEM_REFRACTIVITY>
128.16559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00619

> <NAME>
O-Desmethylverapamil (D-702)

$$$$