10203943
  -OEChem-04231916523D

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    3.8906   -3.4244   -1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -3.5385    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178   -4.1748   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02426

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HGHLWAZFIGRAOT-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$