Mrv1909 11012221322D          

 24 27  0  0  1  0            999 V2000
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3409    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    2.2374    0.0000 C   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
  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
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03567

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N3O2/c23-19(24)17-5-1-3-15-12-22(21-18(15)17)16-8-6-13(7-9-16)14-4-2-10-20-11-14/h1,3,5-9,12,14,20H,2,4,10-11H2,(H,23,24)/t14-/m1/s1

> <INCHI_KEY>
HDQHGRLURKGIFL-CQSZACIVSA-N

> <FORMULA>
C19H19N3O2

> <MOLECULAR_WEIGHT>
321.38

> <EXACT_MASS>
321.147726864

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3471055632313427

> <JCHEM_AVERAGE_POLARIZABILITY>
35.96677587549315

> <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-carboxylic acid

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
0.8031082309274743

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4519929920266264

> <JCHEM_PKA_STRONGEST_BASIC>
10.087912710609292

> <JCHEM_POLAR_SURFACE_AREA>
67.15

> <JCHEM_REFRACTIVITY>
93.0981

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03567

> <NAME>
Niraparib M1 metabolite

> <UNII>
UXM824C9GS

$$$$