Mrv1909 05201914332D          

 29 32  0  0  0  0            999 V2000
   -0.1230    0.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682    1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    2.5076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7969    3.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113    3.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1271    3.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6415    4.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4573    4.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9717    4.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7587    3.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285    3.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141    2.3846    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
  3  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 20 17  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14887

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NC2=C1C(=O)N(CCO2)C1=CC=C(C=C1)[C@H]1CC[C@H](CC(O)=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/t13-,14-

> <INCHI_KEY>
GEVVQZHMFVFGLN-HDJSIYSDSA-N

> <FORMULA>
C21H24N4O4

> <MOLECULAR_WEIGHT>
396.447

> <EXACT_MASS>
396.179755269

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.86715220290203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1r,4r)-4-(4-{4-amino-5-oxo-5H,6H,7H,8H-pyrimido[5,4-f][1,4]oxazepin-6-yl}phenyl)cyclohexyl]acetic acid

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.478165573392357

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.491451026490967

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.029411935904672

> <JCHEM_PKA_STRONGEST_BASIC>
4.407783528521729

> <JCHEM_POLAR_SURFACE_AREA>
118.64000000000001

> <JCHEM_REFRACTIVITY>
108.19989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-01 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>
DB14887

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-04620110

$$$$