6445539
  -OEChem-10051722323D

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    4.0470   -0.6772    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4113    1.3142   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -1.4663   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11686

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCCC[C@H]1CCC1=CC=CC=C1NC(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O/c1-25-18-8-7-12-21(25)16-15-20-11-5-6-13-22(20)24-23(26)17-14-19-9-3-2-4-10-19/h2-6,9-11,13-14,17,21H,7-8,12,15-16,18H2,1H3,(H,24,26)/b17-14+/t21-/m0/s1

> <INCHI_KEY>
UXIPFQUBOVWAQW-UEBLJOKOSA-N

> <FORMULA>
C23H28N2O

> <MOLECULAR_WEIGHT>
348.49

> <EXACT_MASS>
348.22016353

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.318900649875076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-(2-{2-[(2S)-1-methylpiperidin-2-yl]ethyl}phenyl)-3-phenylprop-2-enamide

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
5.1551479963333335

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.655108940284489

> <JCHEM_PKA_STRONGEST_BASIC>
9.48507827079652

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
111.0481

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-(2-{2-[(2S)-1-methylpiperidin-2-yl]ethyl}phenyl)-3-phenylprop-2-enamide

> <JCHEM_VEBER_RULE>
1

$$$$