Mrv1652310141622182D          

 26 27  0  0  0  0            999 V2000
   -2.9647    0.5362    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001226

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O.ClH/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;/h3-12,21H,2,13-18H2,1H3;1H

> <INCHI_KEY>
LHCBOXPPRUIAQT-UHFFFAOYSA-N

> <FORMULA>
C22H29ClN2O

> <MOLECULAR_WEIGHT>
372.94

> <EXACT_MASS>
372.1968413

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.67797054584851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.8154985483333332

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.767614789214603

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
103.48250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fentanyl hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001226

> <NAME>
Fentanyl hydrochloride

> <DRUG_DRUGBANK_ID>
DB00813

> <DRUG_NAME>
Fentanyl

> <CAS_NUMBER>
1443-54-5

> <UNII>
59H156XY46

$$$$