Mrv1572004021605132D          

 31 32  0  0  0  0            999 V2000
   -4.9313   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313    0.7837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 11  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  2  0  0  0  0
 19 18  1  0  0  0  0
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 20 19  1  0  0  0  0
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 24 23  2  0  0  0  0
 25 12  1  0  0  0  0
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 26  5  1  0  0  0  0
 26 21  1  0  0  0  0
 27  6  1  0  0  0  0
 27 22  1  0  0  0  0
 28  7  1  0  0  0  0
 28 23  1  0  0  0  0
 29  8  1  0  0  0  0
 29 24  1  0  0  0  0
 31 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000911

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H]\C(C1=CC(OCC)=C(OCC)C=C1)=C1\NCCC2=CC(OCC)=C(OCC)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H31NO4.ClH/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20;/h9-10,13-16,25H,5-8,11-12H2,1-4H3;1H/b20-13-;

> <INCHI_KEY>
JBFLYOLJRKJYNV-MASIZSFYSA-N

> <FORMULA>
C24H32ClNO4

> <MOLECULAR_WEIGHT>
433.97

> <EXACT_MASS>
433.2019862

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.03945815710765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
4.191374697333334

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.105277398687328

> <JCHEM_POLAR_SURFACE_AREA>
48.95

> <JCHEM_REFRACTIVITY>
117.99399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
drotaverine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000911

> <NAME>
Drotaverine hydrochloride

> <DRUG_DRUGBANK_ID>
DB06751

> <DRUG_NAME>
Drotaverine

> <CAS_NUMBER>
985-12-6

> <UNII>
24ZVH4C669

$$$$