133866
  -OEChem-10051722043D

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   -3.4136    0.3798   -1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9428   -1.2701    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB09169

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)N([C@@H]1CCN(CCC2=CC=CC=C2)C[C@@H]1CC=C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O/c1-3-11-22-20-26(18-16-21-12-7-5-8-13-21)19-17-24(22)27(25(28)4-2)23-14-9-6-10-15-23/h3,5-10,12-15,22,24H,1,4,11,16-20H2,2H3/t22-,24+/m0/s1

> <INCHI_KEY>
BZXKQFFMDLTPJL-LADGPHEKSA-N

> <FORMULA>
C25H32N2O

> <MOLECULAR_WEIGHT>
376.544

> <EXACT_MASS>
376.251463658

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.61121805563677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenyl-N-[(3S,4R)-1-(2-phenylethyl)-3-(prop-2-en-1-yl)piperidin-4-yl]propanamide

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
4.879971451333333

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.378924478467686

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
117.14500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-allylfentanyl

> <JCHEM_VEBER_RULE>
1

$$$$