GVP
  Mrv0541 02241213412D          

 24 27  0  0  0  0            999 V2000
    3.3070    2.1704    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    2.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518    1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696    2.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    2.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    2.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856    3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    4.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    4.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    3.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    1.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716    0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -0.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697   -1.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -1.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103   -1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  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
 14 19  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
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07859

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(C=C1)C1(CCNCC1)C1=CC=C(C=C1)C1=CNN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24)

> <INCHI_KEY>
LZMOSYUFVYJEPY-UHFFFAOYSA-N

> <FORMULA>
C20H20ClN3

> <MOLECULAR_WEIGHT>
337.846

> <EXACT_MASS>
337.134575362

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990641639552739

> <JCHEM_AVERAGE_POLARIZABILITY>
37.02496089300474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.067615851999999

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.632121808443095

> <JCHEM_PKA_STRONGEST_BASIC>
10.019577442621715

> <JCHEM_POLAR_SURFACE_AREA>
40.71

> <JCHEM_REFRACTIVITY>
110.17190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07859

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERIDINE

$$$$