Mrv1652312201606322D          

 39 43  0  0  0  0            999 V2000
    0.3611   -3.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -2.7506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -2.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946   -1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -0.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455   -1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    0.0844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618    0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3893    1.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1437    2.4879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7156    2.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9387    2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799    2.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415    3.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809    2.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433    1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611    1.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085    1.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183    1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    1.8831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0003    1.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003    0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    0.2331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7148   -0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003   -1.0043    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859   -1.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128   -1.7188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4293    0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437    0.2331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4293    1.4706    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  1  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  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 23  2  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
 17 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 28 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001982

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)[C@@H]2CC[C@@]1(CS(O)(=O)=O)C(=O)C2.CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C19H18FN3O.C10H16O4S/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;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24);7H,3-6H2,1-2H3,(H,12,13,14)/t;7-,10-/m.1/s1

> <INCHI_KEY>
INBJJAFXHQQSRW-STOWLHSFSA-N

> <FORMULA>
C29H34FN3O5S

> <MOLECULAR_WEIGHT>
555.67

> <EXACT_MASS>
555.220320544

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
35.14544943682627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <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; [(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonic acid

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.454489927

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <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>
92.90729999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-camphorsulfonic acid; 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>
DBSALT001982

> <NAME>
Rucaparib camsylate

> <DRUG_DRUGBANK_ID>
DB12332

> <DRUG_NAME>
Rucaparib

> <CAS_NUMBER>
1859053-21-6

> <UNII>
41AX9SJ8KO

$$$$