133090
  -OEChem-10051720503D

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    3.2164    1.6860   -0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0377   -4.5376    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751    3.2657    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06429

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(NC(=O)C1=C(O)C(=NC2=CC=CC=C12)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)

> <INCHI_KEY>
BIAVGWDGIJKWRM-UHFFFAOYSA-N

> <FORMULA>
C25H22N2O2

> <MOLECULAR_WEIGHT>
382.4544

> <EXACT_MASS>
382.168127958

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.08455403903309476

> <JCHEM_AVERAGE_POLARIZABILITY>
42.550416112408605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
6.248297734333334

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.515713643190228

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.034209261080731

> <JCHEM_PKA_STRONGEST_BASIC>
2.7280671718323735

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
114.25490000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$