Mrv1652306031607142D          

 30 33  0  0  0  0            999 V2000
    5.3385    4.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0876    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7676    5.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2992    1.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1628    5.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7674    3.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2712    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5559    5.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6945    1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3464    4.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9678    3.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5553    4.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    3.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    1.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4819    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6664    3.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7395    4.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8780    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    4.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096    3.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517    1.6074    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3385    3.2574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1964    3.2574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096    4.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17  6  1  0  0  0  0
 18  6  1  0  0  0  0
 20  7  2  0  0  0  0
 20 11  1  0  0  0  0
 21  8  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24  9  2  0  0  0  0
 24 20  1  0  0  0  0
 25 10  2  0  0  0  0
 25 21  1  0  0  0  0
 26 19  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28  1  1  0  0  0  0
 28 17  1  0  0  0  0
 28 19  1  0  0  0  0
 29 18  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13411

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CCCN1C2=CC=CC=C2CCC2=CC=CC=C12)CC(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3

> <INCHI_KEY>
SAPNXPWPAUFAJU-UHFFFAOYSA-N

> <FORMULA>
C26H27ClN2O

> <MOLECULAR_WEIGHT>
418.97

> <EXACT_MASS>
418.1811912

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.65971197786423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propyl)(methyl)amino]-1-(4-chlorophenyl)ethan-1-one

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
6.114835828

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.02323073746386

> <JCHEM_PKA_STRONGEST_BASIC>
6.53055477092998

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
125.31209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propyl)(methyl)amino]-1-(4-chlorophenyl)ethanone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13411

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lofepramine

> <SYNONYMS>
Lofepramine

$$$$