Mrv1902 04231920522D          

 33 37  0  0  0  0            999 V2000
    6.6521    0.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    2.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526   -2.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1724    2.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9376   -0.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798    1.1293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1473   -0.2692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6286   -0.9331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2108   -2.5514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6521   -1.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9376   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507    1.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507    1.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652    2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6521   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2230   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798    1.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1473   -1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2230    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086    1.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4035    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4035   -2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2108    0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089    1.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4671    1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9162    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 21  2  0  0  0  0
  3 28  2  0  0  0  0
  4 33  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8 22  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 22 28  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02426

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=NN(C2=C1CCN(C1=CC=C(C=C1)N1CCCCC1=O)C2=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N5O4/c25-23(32)21-19-12-14-28(16-6-4-15(5-7-16)27-13-2-1-3-20(27)31)24(33)22(19)29(26-21)17-8-10-18(30)11-9-17/h4-11,30H,1-3,12-14H2,(H2,25,32)

> <INCHI_KEY>
HGHLWAZFIGRAOT-UHFFFAOYSA-N

> <FORMULA>
C24H23N5O4

> <MOLECULAR_WEIGHT>
445.479

> <EXACT_MASS>
445.175004241

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
47.573196683102196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-hydroxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.68117819

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.07023310621648

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.260630086524843

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5784861631187332

> <JCHEM_POLAR_SURFACE_AREA>
121.75999999999999

> <JCHEM_REFRACTIVITY>
122.4187

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-demethyl apixaban

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02426

> <NAME>
Apixaban M2 metabolite

> <UNII>
SJ0XFQ18OA

$$$$