Mrv1572010261513472D          

 24 26  0  0  0  0            999 V2000
   -2.1189    0.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012   -0.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012   -0.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883    0.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883    1.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985    2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235    2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    1.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598    0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598    1.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    1.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    1.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -1.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -1.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   -2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578   -2.0260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -1.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09262

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC=CN1CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24)

> <INCHI_KEY>
SQKXYSGRELMAAU-UHFFFAOYSA-N

> <FORMULA>
C20H21N3O

> <MOLECULAR_WEIGHT>
319.408

> <EXACT_MASS>
319.168462308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.03459314305546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-methyl-1H-imidazol-1-yl)-2,2-diphenylbutanamide

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.764839751

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.113920214358018

> <JCHEM_PKA_STRONGEST_BASIC>
7.3491489038116065

> <JCHEM_POLAR_SURFACE_AREA>
60.910000000000004

> <JCHEM_REFRACTIVITY>
94.8564

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imidafenacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09262

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Imidafenacin

> <SYNONYMS>
Imidafenacin

> <INTERNATIONAL_BRANDS>
Staybla; Uritos

$$$$