Mrv1652309081721082D          

 36 36  0  0  0  0            999 V2000
   -2.7879    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9313    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9313    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6458    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3603    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6458    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3603    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603   -0.0149    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  3  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002564

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=CC=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C(OC)=C2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C28H40N2O5.ClH/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;1H

> <INCHI_KEY>
OKCRIUNHEQSXFD-UHFFFAOYSA-N

> <FORMULA>
C28H41ClN2O5

> <MOLECULAR_WEIGHT>
521.1

> <EXACT_MASS>
520.2704001

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.63734071134448

> <JCHEM_BIOAVAILABILITY>
0

> <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 hydrochloride

> <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>
73.18

> <JCHEM_REFRACTIVITY>
139.1111

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
galloβ hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002564

> <NAME>
Gallopamil Hydrochloride

> <DRUG_DRUGBANK_ID>
DB12923

> <DRUG_NAME>
Gallopamil

> <CAS_NUMBER>
16662-46-7

> <UNII>
VT4VR32A0T

$$$$