6433090
  -OEChem-10051722063D

 45 47  0     0  0  0  0  0  0999 V2000
    0.2032    0.6059   -2.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749    0.2159    0.2289 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -1.5958   -2.3904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681   -0.7064    0.4049 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -0.1322   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737   -0.4206    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612    0.5579   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    1.2869   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023   -1.1515    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312   -0.3058   -1.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    1.9012   -0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897   -1.0774   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870    1.8303    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443   -2.0517    1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0883   -0.6102   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780    0.6834    1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    3.1744   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9058   -1.9900    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    3.1036    1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605   -2.9642    1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129    3.7756    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -2.9334    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9190    0.0981    1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583   -1.2940   -1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853   -1.4291   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -0.4149    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    1.5873   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590    0.5668   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    1.4646   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397   -0.3846   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459    1.3300    1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322   -2.1437    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421    1.3624    2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   -1.8046   -3.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -2.3879   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    3.6966   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9402   -1.9719   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546    3.5694    2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385   -3.7010    2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784    4.7659    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040   -3.6455    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452    0.2142    2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7807   -0.5714   -2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -1.8998   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6935   -1.9640   -1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 15  2  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  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 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 12 18  1  0  0  0  0
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 13 19  2  0  0  0  0
 13 31  1  0  0  0  0
 14 20  2  0  0  0  0
 14 32  1  0  0  0  0
 15 24  1  0  0  0  0
 16 23  2  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 22  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09262

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SQKXYSGRELMAAU-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$