Mrv1652306031607132D          

 35 36  0  0  0  0            999 V2000
    5.7158   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -6.3789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21 10  1  0  0  0  0
 21 12  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 11  1  0  0  0  0
 24 16  1  0  0  0  0
 24 23  2  0  0  0  0
 25 17  1  0  0  0  0
 26 18  2  0  0  0  0
 27 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 13  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  1  0  0  0  0
 28 22  1  0  0  0  0
 29 19  3  0  0  0  0
 30  3  1  0  0  0  0
 30 14  1  0  0  0  0
 30 15  1  0  0  0  0
 31  4  1  0  0  0  0
 31 23  1  0  0  0  0
 32  5  1  0  0  0  0
 32 24  1  0  0  0  0
 33  6  1  0  0  0  0
 33 25  1  0  0  0  0
 34  7  1  0  0  0  0
 34 26  1  0  0  0  0
 35  8  1  0  0  0  0
 35 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12923

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(CCCN(C)CCC1=CC(OC)=C(OC)C=C1)(C#N)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3

> <INCHI_KEY>
XQLWNAFCTODIRK-UHFFFAOYSA-N

> <FORMULA>
C28H40N2O5

> <MOLECULAR_WEIGHT>
484.637

> <EXACT_MASS>
484.293722396

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.50644296238069

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.885514555333333

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.678443570599812

> <JCHEM_POLAR_SURFACE_AREA>
73.18000000000002

> <JCHEM_REFRACTIVITY>
139.11109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
galloβ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12923

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Gallopamil

> <SYNONYMS>
Gallopamil

> <SALTS>
Gallopamil Hydrochloride

$$$$