449126
  -OEChem-10051721133D

 34 36  0     0  0  0  0  0  0999 V2000
    6.3928   -1.0954    0.2455 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375   -1.2536    0.3243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459    1.8656   -0.4479 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980    1.8732   -0.4533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    0.4276   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483    0.0042    1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603   -0.5881   -1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9544   -0.2581    1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9659   -0.8270   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    0.6508   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263   -0.1980    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    0.6099   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    0.1973   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395   -1.1143   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    1.1111    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725   -1.5144   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3909    0.7111    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483   -0.6018    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.3876   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035    0.7851    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165   -0.9015    1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -1.5415   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242   -0.2278   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2488   -0.6205    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5068    0.6740    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5189    0.0809   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2684   -1.6017   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8643   -2.1327    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -1.2464    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303    2.7308   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039   -1.8456   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088    2.1384    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371   -2.5399   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404    1.4323    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08061

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GELALLNTKKLQLM-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$