Mrv1572010141516592D          

 30 32  0  0  0  0            999 V2000
   -1.8562    2.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744    2.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949    3.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    2.0849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    1.3704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3332    0.9579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0957    0.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477    1.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630    2.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    3.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    1.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -2.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    1.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -2.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   -2.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  6  5  1  1  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  1  0  0  0
  8 10  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09174

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m1/s1

> <INCHI_KEY>
IMYHGORQCPYVBZ-NLFFAJNJSA-N

> <FORMULA>
C25H32N2O3

> <MOLECULAR_WEIGHT>
408.542

> <EXACT_MASS>
408.241292898

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.15438797527228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (3R,4S)-3-methyl-1-(2-phenylethyl)-4-(N-phenylpropanamido)piperidine-4-carboxylate

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.146846621

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.35672672684067

> <JCHEM_POLAR_SURFACE_AREA>
49.85000000000001

> <JCHEM_REFRACTIVITY>
118.79240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lofentanil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09174

> <DRUG_GROUPS>
illicit

> <GENERIC_NAME>
Lofentanil

> <SYNONYMS>
Lofentanil

$$$$