496
  Mrv0541 02231214432D          

 32 36  0  0  1  0            999 V2000
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   10.5908   -1.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2378    0.0455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609    1.8109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320    0.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1116    0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446    1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4841   -0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9523   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    0.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978   -0.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00496

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1

> <INCHI_KEY>
InChIKey=HXGBXQDTNZMWGS-RUZDIDTESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
48.541763093099924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
426.230728214

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H30N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
4.540284133666668

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MASS>
426.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.212146603505996

> <JCHEM_PKA_STRONGEST_BASIC>
10.108034786798411

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
128.37470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
darifenacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00496

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Darifenacin

> <SYNONYMS>
Darifenacin; Darifenacina; Darifénacine; Darifenacinum

> <BRANDS>
Emselex; Enablex; Xelena

> <SALTS>
Darifenacin Hydrobromide

$$$$