Mrv1652312201606342D          

 29 31  0  0  0  0            999 V2000
   -1.3591    2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003    3.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    1.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822    1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366    2.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    2.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986    2.8141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362    2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581    1.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845    0.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508    1.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5642    2.8652    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    3.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340   -0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450   -1.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -1.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805   -2.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916   -3.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -3.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392    0.4907    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392    1.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    0.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -0.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    0.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  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
  2  8  1  0  0  0  0
 12 10  1  0  0  0  0
 10  9  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
  3 12  1  0  0  0  0
  6 14  1  0  0  0  0
  3  4  2  0  0  0  0
 11  4  1  0  0  0  0
  9  8  1  0  0  0  0
  2 15  2  0  0  0  0
 13 16  1  0  0  0  0
 17 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 19 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
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001983

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(O)=O.CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=CC(F)=CC(N1)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C19H18FN3O.H3O4P/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;1-5(2,3)4/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24);(H3,1,2,3,4)

> <INCHI_KEY>
FCCGJTKEKXUBFZ-UHFFFAOYSA-N

> <FORMULA>
C19H21FN3O5P

> <MOLECULAR_WEIGHT>
421.365

> <EXACT_MASS>
421.120285949

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.14424808194951

> <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(13),5,7-tetraen-9-one; phosphoric acid

> <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(13),5,7-tetraen-9-one; phosphoric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001983

> <NAME>
Rucaparib phosphate

> <DRUG_DRUGBANK_ID>
DB12332

> <DRUG_NAME>
Rucaparib

> <CAS_NUMBER>
459868-92-9

> <UNII>
H3M9955244

$$$$