Mrv1909 05201914492D          

 26 29  0  0  1  0            999 V2000
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2890    2.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739    3.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    4.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    3.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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
  4  2  1  1  0  0  0
  4  5  1  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  1  0  0  0  0
  9 10  1  0  0  0  0
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  7 11  1  0  0  0  0
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 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
  4 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15099

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)[C@H]1C\C(=C2\CCN(C2=O)C2=CC=CC=C2)C2=CC=C(Cl)C=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H17ClN2O3/c21-12-6-7-14-16(11-18(20(25)26)22-17(14)10-12)15-8-9-23(19(15)24)13-4-2-1-3-5-13/h1-7,10,18,22H,8-9,11H2,(H,25,26)/b16-15+/t18-/m1/s1

> <INCHI_KEY>
XDKRVNKVAKCFGW-WXWBBQJKSA-N

> <FORMULA>
C20H17ClN2O3

> <MOLECULAR_WEIGHT>
368.82

> <EXACT_MASS>
368.0927701

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
38.140408800407016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-7-chloro-4-[(3E)-2-oxo-1-phenylpyrrolidin-3-ylidene]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.949095954333333

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.988058586460205

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8658899418368824

> <JCHEM_PKA_STRONGEST_BASIC>
0.7544787583144643

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
100.45750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15099

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GW-468816

$$$$