Mrv1909 03022020442D          

 31 34  0  0  0  0            999 V2000
    2.8709    0.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029   -0.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781   -0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141    0.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956   -0.1421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   -0.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844   -1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658   -2.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1771   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB09168

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32N2O/c1-2-27(31)30(26-16-10-5-11-17-26)28(25-14-8-4-9-15-25)19-22-29(23-20-28)21-18-24-12-6-3-7-13-24/h3-17H,2,18-23H2,1H3

> <INCHI_KEY>
BXCJXJLHYMWMQU-UHFFFAOYSA-N

> <FORMULA>
C28H32N2O

> <MOLECULAR_WEIGHT>
412.577

> <EXACT_MASS>
412.251463658

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9912003345535175

> <JCHEM_AVERAGE_POLARIZABILITY>
48.33219584060138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
5.463740379333334

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.051695251163133

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
127.98470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rabeximod

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09168

> <DRUG_GROUPS>
illicit

> <GENERIC_NAME>
4-Phenylfentanyl

> <SYNONYMS>
N-(1-Phenethyl-4-phenyl-4-piperidyl)-N-phenyl-propanamide

$$$$