4PI
  Mrv0541 02241213132D          

 22 24  0  0  0  0            999 V2000
   -2.8194    0.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339    0.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049   -2.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3904   -3.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760   -2.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760   -2.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3904   -1.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -2.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -3.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -2.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -1.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049   -2.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -2.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -1.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -2.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -2.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385   -3.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -0.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049    0.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3 20  1  0  0  0  0
  4 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 15  2  0  0  0  0
 13 18  2  0  0  0  0
 13 20  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07123

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)C(=O)N1CCC(CC2=CC=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO/c1-16-7-9-19(10-8-16)20(22)21-13-11-18(12-14-21)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3

> <INCHI_KEY>
DVOLWKZEIDCCES-UHFFFAOYSA-N

> <FORMULA>
C20H23NO

> <MOLECULAR_WEIGHT>
293.4027

> <EXACT_MASS>
293.177964363

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2421947240985964e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
34.71528509860019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-benzyl-1-(4-methylbenzoyl)piperidine

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.5004174966666675

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9058103142454614

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
91.3576

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07123

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE

$$$$