1712095
  Mrv0541 02241213012D          

 29 31  0  0  0  0            999 V2000
    3.0788    2.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    0.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3502   -2.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7885   -1.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    1.2385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596    2.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077    2.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077    0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9500   -0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597   -0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502   -1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3788   -0.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3597   -1.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790   -1.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0885   -0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    3.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6311   -2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5077   -1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6215   -3.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2174   -1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 17 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
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 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06751

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=C(OCC)C=C(\C=C2/NCCC3=CC(OCC)=C(OCC)C=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31NO4/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/b20-13-

> <INCHI_KEY>
OMFNSKIUKYOYRG-MOSHPQCFSA-N

> <FORMULA>
C24H31NO4

> <MOLECULAR_WEIGHT>
397.5072

> <EXACT_MASS>
397.225308485

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5603075117368934

> <JCHEM_AVERAGE_POLARIZABILITY>
46.99170843149407

> <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

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
4.191374697333334

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.105277398687328

> <JCHEM_POLAR_SURFACE_AREA>
48.95

> <JCHEM_REFRACTIVITY>
117.99400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06751

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Drotaverine

> <SYNONYMS>
Drotaverin; Drotaverina; Drotaverine; Drotaverinum

> <INTERNATIONAL_BRANDS>
Drotin; No-Spa; Taverin

> <SALTS>
Drotaverine hydrochloride

$$$$