62281
  -OEChem-10051719373D

 56 58  0     1  0  0  0  0  0999 V2000
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    3.3832    0.0049    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -2.1720   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8506    0.2194    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7582   -0.7750    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2627    1.4070   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5989   -1.9635    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8443    2.7564   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1138   -0.5765    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183    1.6053   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847    3.4487    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5439    0.6136   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7470   -1.9793    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847   -0.2309   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986   -0.5833    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474    0.9874    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -2.6779   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459   -2.6810    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -2.3917   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440   -0.2754    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01557

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)N(C1CCN(CC1)C(C)CC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)19(2)18-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3

> <INCHI_KEY>
NGTVDHYUFBKWID-UHFFFAOYSA-N

> <FORMULA>
C23H30N2O

> <MOLECULAR_WEIGHT>
350.4971

> <EXACT_MASS>
350.235813592

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9902091433879249

> <JCHEM_AVERAGE_POLARIZABILITY>
41.68693321089388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenyl-N-[1-(1-phenylpropan-2-yl)piperidin-4-yl]propanamide

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.232073573

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.00490622264626

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
107.90130000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$