L02
  Mrv0541 02241213502D          

 18 20  0  0  0  0            999 V2000
    0.5532    1.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    0.5289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   -0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142    0.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119    0.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966    0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681    1.2937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151   -1.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711   -0.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560   -1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -2.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -2.9255    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  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
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08061

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(C=C1)C1=NNC(=C1)C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16ClN3/c15-12-3-1-10(2-4-12)13-9-14(18-17-13)11-5-7-16-8-6-11/h1-4,9,11,16H,5-8H2,(H,17,18)

> <INCHI_KEY>
GELALLNTKKLQLM-UHFFFAOYSA-N

> <FORMULA>
C14H16ClN3

> <MOLECULAR_WEIGHT>
261.75

> <EXACT_MASS>
261.103275234

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9992521764819171

> <JCHEM_AVERAGE_POLARIZABILITY>
28.986857203582957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.8616624786666662

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.673906050450636

> <JCHEM_PKA_STRONGEST_BASIC>
10.08545926446414

> <JCHEM_POLAR_SURFACE_AREA>
40.71

> <JCHEM_REFRACTIVITY>
74.6899

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08061

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE

$$$$