Mrv1718011291717162D          

 24 27  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
    2.9012    4.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656    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
    2.7034    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  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
M  END
> <DATABASE_ID>
DB12332

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)

> <INCHI_KEY>
HMABYWSNWIZPAG-UHFFFAOYSA-N

> <FORMULA>
C19H18FN3O

> <MOLECULAR_WEIGHT>
323.371

> <EXACT_MASS>
323.143390375

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.18574611078762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.454489927

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.91653306415277

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.156547059396214

> <JCHEM_PKA_STRONGEST_BASIC>
9.31977889358019

> <JCHEM_POLAR_SURFACE_AREA>
56.92

> <JCHEM_REFRACTIVITY>
92.90729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12332

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Rucaparib

> <SYNONYMS>
Rucaparib

> <PRODUCTS>
Rubraca

> <SALTS>
Rucaparib camsylate; Rucaparib phosphate

$$$$