Mrv1909 02112022432D          

 28 31  0  0  0  0            999 V2000
   -1.0946    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    2.9287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671    2.5111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792    1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858   -0.3678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0887    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767    0.8695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    0.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796    1.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -2.3566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931   -1.0857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6693   -1.0811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3338    2.1082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    0.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764    0.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454    1.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929    0.4659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1872    2.1178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929    2.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819   -0.6669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827   -0.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859   -3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 16 14  1  1  0  0  0
 16 15  1  0  0  0  0
  6 16  1  0  0  0  0
 15  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  5  1  2  0  0  0  0
 11 17  2  0  0  0  0
  1  2  1  0  0  0  0
 10 18  2  0  0  0  0
 18 19  1  0  0  0  0
  2  3  2  0  0  0  0
 19 20  2  0  0  0  0
  3  4  1  0  0  0  0
 20 21  1  0  0  0  0
  4  5  1  0  0  0  0
 21 22  2  0  0  0  0
 22 10  1  0  0  0  0
  6  7  1  6  0  0  0
 19 23  1  0  0  0  0
 11  1  1  0  0  0  0
 20 24  1  0  0  0  0
  8  9  1  0  0  0  0
  4 25  1  0  0  0  0
  9 10  1  0  0  0  0
 16 26  1  6  0  0  0
 15 12  1  1  0  0  0
 15 27  1  6  0  0  0
 12 13  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11993

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CN(C)C[C@]1([H])[C@H]2CN(CC1=CC(Cl)=C(F)C=C1)C(=O)C1=CN(C)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22ClFN4O/c1-23-7-13-14(8-23)15(13)9-25(19(26)18-10-24(2)11-22-18)6-12-3-4-17(21)16(20)5-12/h3-5,10-11,13-15H,6-9H2,1-2H3/t13-,14+,15+

> <INCHI_KEY>
KYLOBHXXQOZRKK-FICVDOATSA-N

> <FORMULA>
C19H22ClFN4O

> <MOLECULAR_WEIGHT>
376.86

> <EXACT_MASS>
376.1466172

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9911918105382325

> <JCHEM_AVERAGE_POLARIZABILITY>
38.83156922640205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3-chloro-4-fluorophenyl)methyl]-1-methyl-N-{[(1R,5S,6S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl}-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.0980036356666663

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.040403527842114

> <JCHEM_POLAR_SURFACE_AREA>
41.370000000000005

> <JCHEM_REFRACTIVITY>
100.25119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11993

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-03463275

$$$$