34328
  -OEChem-10051719363D

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    3.6174    0.2864    3.2136 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9988   -3.3880    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    3.3022   -1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6069    3.1789   -1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -3.5537   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9539   -0.8252   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7975   -0.4429    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    1.5818    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144    0.6477   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01501

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)

> <INCHI_KEY>
UFIVBRCCIRTJTN-UHFFFAOYSA-N

> <FORMULA>
C28H28N2O2

> <MOLECULAR_WEIGHT>
424.5341

> <EXACT_MASS>
424.21507815

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003464135538552515

> <JCHEM_AVERAGE_POLARIZABILITY>
47.585387280714926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
2.649783819235018

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3836011909163433

> <JCHEM_PKA_STRONGEST_BASIC>
9.406326236510976

> <JCHEM_POLAR_SURFACE_AREA>
64.33

> <JCHEM_REFRACTIVITY>
137.2442

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$