104850
  -OEChem-10051720493D

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    6.7197   -2.6160    0.0261 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.5444    0.2627    0.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5863    0.6648    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9389    0.1050    1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3717    0.3573   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260    0.3305    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   -1.1665    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778   -0.8793    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484   -1.8082    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -1.0287    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765   -1.4137    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -3.2800    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360    1.4124    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -1.5671   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -1.6302    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    2.0361   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    1.9188    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892   -1.9391   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892   -2.0021    1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    3.1833   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    3.0659    1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614   -2.1566    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    3.6981    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6491    0.4005   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0037   -0.1487    2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7561   -3.7507    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06155

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)

> <INCHI_KEY>
JZCPYUJPEARBJL-UHFFFAOYSA-N

> <FORMULA>
C22H21Cl3N4O

> <MOLECULAR_WEIGHT>
463.787

> <EXACT_MASS>
462.078094435

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00015489455003255313

> <JCHEM_AVERAGE_POLARIZABILITY>
47.96383367869245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
5.907997435000002

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.796831733328153

> <JCHEM_PKA_STRONGEST_BASIC>
1.6764954275872883

> <JCHEM_POLAR_SURFACE_AREA>
50.160000000000004

> <JCHEM_REFRACTIVITY>
122.83080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$