Mrv1909 12152018032D          

 41 46  0  0  1  0            999 V2000
    4.7812    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    4.3808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    5.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    5.8098    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4212    4.3808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3926    4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    4.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    3.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  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
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  3  0  0  0  0
 19 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 17 33  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 36 39  1  0  0  0  0
 34 40  1  0  0  0  0
  7 40  1  0  0  0  0
 40 41  2  0  0  0  0
  4 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16043

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=C2N=C(CN3CCC(CC3)C3=NC(OCC4=CC=C(C=C4F)C#N)=CC=C3)N(C[C@@H]3CCO3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1

> <INCHI_KEY>
HYBAKUMPISVZQP-DEOSSOPVSA-N

> <FORMULA>
C31H30FN5O4

> <MOLECULAR_WEIGHT>
555.61

> <EXACT_MASS>
555.228182629

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4567446152621332

> <JCHEM_AVERAGE_POLARIZABILITY>
59.22544913096079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-1,3-benzodiazole-6-carboxylic acid

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
1.7446016017378654

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.577894050924864

> <JCHEM_PKA_STRONGEST_BASIC>
7.07687929806085

> <JCHEM_POLAR_SURFACE_AREA>
113.50000000000001

> <JCHEM_REFRACTIVITY>
150.1593

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16043

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-06882961

$$$$