Mrv1718011291715352D          

 37 39  0  0  0  0            999 V2000
    2.1116    1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243    0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    2.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2993    0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493    0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493    1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5368    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2993    1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019    1.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868    1.1970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6827    1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827    0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116   -0.8654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243    1.9115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019    0.5296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    1.1970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827   -0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743    0.4826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  2  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  4  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15 12  2  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17  5  2  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 18  2  0  0  0  0
 23 12  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24 19  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  2  0  0  0  0
 30 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 35 31  1  0  0  0  0
 35 32  1  0  0  0  0
 35 33  2  0  0  0  0
 35 34  2  0  0  0  0
 14 37  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002590

> <DATABASE_NAME>
drugbank

> <SMILES>
O.CC1=CC=C(C=C1)S(O)(=O)=O.[H][C@]1(CCCNC1)C1=CC=C(C=C1)N1C=C2C=CC=C(C(O)=N)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N4O.C7H8O3S.H2O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14;1-6-2-4-7(5-3-6)11(8,9)10;/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24);2-5H,1H3,(H,8,9,10);1H2/t14-;;/m1../s1

> <INCHI_KEY>
ACNPUCQQZDAPJH-FMOMHUKBSA-N

> <FORMULA>
C26H30N4O5S

> <MOLECULAR_WEIGHT>
510.61

> <EXACT_MASS>
510.193691256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
36.370337288385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboximidic acid 4-methylbenzene-1-sulfonic acid hydrate

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
0.9954388774548135

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.377724135202461

> <JCHEM_PKA_STRONGEST_BASIC>
10.092031594541016

> <JCHEM_POLAR_SURFACE_AREA>
73.93

> <JCHEM_REFRACTIVITY>
105.85689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niraparib para-toluene sulfonate hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002590

> <NAME>
Niraparib tosylate monohydrate

> <DRUG_DRUGBANK_ID>
DB11793

> <DRUG_NAME>
Niraparib

> <CAS_NUMBER>
1613220-15-7

> <UNII>
195Q483UZD

$$$$