Mrv1652301121721412D          

 25 27  0  0  1  0            999 V2000
    3.3578   -0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593   -0.2406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    0.4268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    1.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289    1.8219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -0.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032   -0.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782    0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6407   -0.2406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0532   -0.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -0.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    0.4738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532    0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 19 16  1  6  0  0  0
 19 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
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002076

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.NC(=O)C1=CC=CC2=CN(N=C12)C1=CC=C(C=C1)[C@@H]1CCCNC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N4O.ClH/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;/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24);1H/t14-;/m1./s1

> <INCHI_KEY>
YXYDNYFWAFBCAN-PFEQFJNWSA-N

> <FORMULA>
C19H21ClN4O

> <MOLECULAR_WEIGHT>
356.85

> <EXACT_MASS>
356.140389

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.40930849201876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide hydrochloride

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.4680503419999997

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.028752639053945

> <JCHEM_PKA_STRONGEST_BASIC>
10.096396070814887

> <JCHEM_POLAR_SURFACE_AREA>
72.94

> <JCHEM_REFRACTIVITY>
94.9203

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(3S)-piperidin-3-yl]phenyl}indazole-7-carboxamide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002076

> <NAME>
Niraparib hydrochloride

> <DRUG_DRUGBANK_ID>
DB11793

> <DRUG_NAME>
Niraparib

> <CAS_NUMBER>
1038915-64-8

> <UNII>
L4JFC1PHCI

$$$$