9331
  -OEChem-01012010143D

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    3.7554   -3.5324   -1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12492

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)

> <INCHI_KEY>
IHEHEFLXQFOQJO-UHFFFAOYSA-N

> <FORMULA>
C27H34N4O

> <MOLECULAR_WEIGHT>
430.5851

> <EXACT_MASS>
430.27326173

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2160196748962138

> <JCHEM_AVERAGE_POLARIZABILITY>
49.45464851155796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1'-(3-cyano-3,3-diphenylpropyl)-[1,4'-bipiperidine]-4'-carboxamide

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.394744209999999

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.715887311042005

> <JCHEM_PKA_STRONGEST_BASIC>
8.873902064825653

> <JCHEM_POLAR_SURFACE_AREA>
73.36000000000001

> <JCHEM_REFRACTIVITY>
139.806

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mizolastine

> <JCHEM_VEBER_RULE>
0

$$$$