Mrv1909 06212220462D          

 23 26  0  0  0  0            999 V2000
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03517

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C18H16FN3O/c19-12-7-14-16-13(5-6-21-18(14)23)17(22-15(16)8-12)11-3-1-10(9-20)2-4-11/h1-4,7-8,22H,5-6,9,20H2,(H,21,23)

> <INCHI_KEY>
WJBQAAFBYRWCMC-UHFFFAOYSA-N

> <FORMULA>
C18H16FN3O

> <MOLECULAR_WEIGHT>
309.344

> <EXACT_MASS>
309.12774031

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0625258402584872

> <JCHEM_AVERAGE_POLARIZABILITY>
32.866483639649374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_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_LOGP>
2.0219095333333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.916533071244428

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.156542699862303

> <JCHEM_PKA_STRONGEST_BASIC>
9.259194592121661

> <JCHEM_POLAR_SURFACE_AREA>
70.91

> <JCHEM_REFRACTIVITY>
88.13269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <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>
DBMET03517

> <NAME>
Rucaparib M309 metabolite

> <UNII>
4K3MM9XEJ2

$$$$