657077
  -OEChem-10051720413D

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    5.7548   -0.0491    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04764

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC1=CC=CC(=C1)C1CCN(CC1)C(=O)C1=CC(CCC2=CC=CC=C2)=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2

> <INCHI_KEY>
CCLHROFBSWWOQO-UHFFFAOYSA-N

> <FORMULA>
C26H29N3O

> <MOLECULAR_WEIGHT>
399.528

> <EXACT_MASS>
399.231062565

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9957452073377063

> <JCHEM_AVERAGE_POLARIZABILITY>
46.42430537028767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-{1-[5-(2-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl}phenyl)methanamine

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.9868861433333325

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.275053498973652

> <JCHEM_POLAR_SURFACE_AREA>
59.220000000000006

> <JCHEM_REFRACTIVITY>
122.3701

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$