5288017
  -OEChem-10051721063D

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M  END
> <DATABASE_ID>
DB07618

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC1CCN(CC(=O)NC2=CC=CC3=C2C(=O)C2=C(NN=C32)C2CCCCC2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31N5O2/c25-13-15-9-11-29(12-10-15)14-19(30)26-18-8-4-7-17-20(18)24(31)21-22(27-28-23(17)21)16-5-2-1-3-6-16/h4,7-8,15-16H,1-3,5-6,9-14,25H2,(H,26,30)(H,27,28)

> <INCHI_KEY>
AITZHKQVQNLKHI-UHFFFAOYSA-N

> <FORMULA>
C24H31N5O2

> <MOLECULAR_WEIGHT>
421.5352

> <EXACT_MASS>
421.247775261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5977077706781009

> <JCHEM_AVERAGE_POLARIZABILITY>
47.2032477971373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(aminomethyl)piperidin-1-yl]-N-{3-cyclohexyl-4-oxo-2H,4H-indeno[1,2-c]pyrazol-5-yl}acetamide

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.1471512009282545

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.544547491273853

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.27358542146828

> <JCHEM_PKA_STRONGEST_BASIC>
10.267756569393946

> <JCHEM_POLAR_SURFACE_AREA>
104.11

> <JCHEM_REFRACTIVITY>
123.66499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$