Mrv1909 06212220512D          

 25 28  0  0  0  0            999 V2000
    2.9943    7.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    6.8408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477    6.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    5.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011    4.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    3.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    4.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    4.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876    5.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    3.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    2.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427    2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849    2.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826    3.2512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971    0.8477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052   -0.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    0.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    2.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053    8.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 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
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 15 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 24  1  0  0  0  0
  1  2  1  0  0  0  0
  1 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03518

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC2=C3C(NC(=C3CCNC2=O)C2=CC=C(CNC=O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16FN3O2/c20-13-7-15-17-14(5-6-22-19(15)25)18(23-16(17)8-13)12-3-1-11(2-4-12)9-21-10-24/h1-4,7-8,10,23H,5-6,9H2,(H,21,24)(H,22,25)

> <INCHI_KEY>
YMVVBPRJZOPIAK-UHFFFAOYSA-N

> <FORMULA>
C19H16FN3O2

> <MOLECULAR_WEIGHT>
337.354

> <EXACT_MASS>
337.12265493

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.003430059241211e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
35.21407338387815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4-{6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13)-tetraen-2-yl}phenyl)methyl]formamide

> <JCHEM_LOGP>
1.7920574283333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.856745199281114

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.155121189557386

> <JCHEM_PKA_STRONGEST_BASIC>
-0.927492751612902

> <JCHEM_POLAR_SURFACE_AREA>
73.99000000000001

> <JCHEM_REFRACTIVITY>
93.08599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(aminomethyl)phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13)-tetraen-9-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03518

> <NAME>
Rucaparib M337b metabolite

> <UNII>
HCF2D2KJ6Y

$$$$