9884318
  -OEChem-10051720573D

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    3.5194   -3.2776   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07167

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1CCN(CC1)C1=CC=C(CO)C=C1NC(=O)C1=CC=C(O1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O3/c1-13-6-8-22(9-7-13)17-4-2-14(12-23)10-16(17)21-19(24)18-5-3-15(11-20)25-18/h2-5,10,13,23H,6-9,12H2,1H3,(H,21,24)

> <INCHI_KEY>
NNPCFFIJVKYGHR-UHFFFAOYSA-N

> <FORMULA>
C19H21N3O3

> <MOLECULAR_WEIGHT>
339.3883

> <EXACT_MASS>
339.158291553

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0009663524615136135

> <JCHEM_AVERAGE_POLARIZABILITY>
36.94306199476199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-cyano-N-[5-(hydroxymethyl)-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.379553896999999

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.127547276723545

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.251827706834954

> <JCHEM_PKA_STRONGEST_BASIC>
3.9858105760889715

> <JCHEM_POLAR_SURFACE_AREA>
89.5

> <JCHEM_REFRACTIVITY>
97.51659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$