Mrv1909 08212017262D          

 25 26  0  0  0  0            999 V2000
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   -0.7024   -0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024    0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326   -1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7344   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853   -0.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
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  9 16  2  0  0  0  0
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 15 20  2  0  0  0  0
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 16 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15783

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCOC(=O)C(OCC#C)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO3/c1-4-16-25-21(18-11-7-5-8-12-18,19-13-9-6-10-14-19)20(23)24-17-15-22(2)3/h1,5-14H,15-17H2,2-3H3

> <INCHI_KEY>
QNPHCSSJLHAKSA-UHFFFAOYSA-N

> <FORMULA>
C21H23NO3

> <MOLECULAR_WEIGHT>
337.419

> <EXACT_MASS>
337.167793605

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9632082802710649

> <JCHEM_AVERAGE_POLARIZABILITY>
37.592019939833094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)ethyl 2,2-diphenyl-2-(prop-2-yn-1-yloxy)acetate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.5932952159999996

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.417970119094417

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
98.6017

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15783

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pargeverine

> <SYNONYMS>
Pargeverina; Pargeverine; Pargeverinum

> <INTERNATIONAL_BRANDS>
Propinox; Terisal

> <SALTS>
Pargeverine hydrochloride

$$$$