Mrv1909 11012221372D          

 36 40  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
    0.6410    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555    5.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    5.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    6.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    6.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    4.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    5.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    6.8855    0.0000 O   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
 12 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 36  1  0  0  0  0
 31 35  2  0  0  0  0
 28 32  1  0  0  0  0
 27 33  1  0  0  0  0
 26 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03568

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1C(O)C(OC(=O)C2=CC=CC3=CN(N=C23)C2=CC=C(C=C2)[C@@H]2CCCNC2)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N3O8/c29-19-20(30)22(23(32)33)35-25(21(19)31)36-24(34)17-5-1-3-15-12-28(27-18(15)17)16-8-6-13(7-9-16)14-4-2-10-26-11-14/h1,3,5-9,12,14,19-22,25-26,29-31H,2,4,10-11H2,(H,32,33)/t14-,19?,20?,21?,22?,25?/m1/s1

> <INCHI_KEY>
QLJIZJVUPFUWAH-JVVMNHAGSA-N

> <FORMULA>
C25H27N3O8

> <MOLECULAR_WEIGHT>
497.504

> <EXACT_MASS>
497.179814841

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0007193693543262374

> <JCHEM_AVERAGE_POLARIZABILITY>
51.76916053859831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carbonyloxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
-0.9445292806441264

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.215165016910163

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7711225484539077

> <JCHEM_PKA_STRONGEST_BASIC>
10.080455653315783

> <JCHEM_POLAR_SURFACE_AREA>
163.37

> <JCHEM_REFRACTIVITY>
125.39669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03568

> <NAME>
Niraparib M10 metabolite

$$$$