656968
  -OEChem-10051720223D

 34 35  0     0  0  0  0  0  0999 V2000
   -2.2036    0.2847    2.5268 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7187    0.0865   -0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826   -2.0045    0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931    0.2755   -0.1714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418    1.5052   -0.2225 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352   -0.7282   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -0.1139   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    1.2604   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709    0.1301   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -2.1578   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185    2.3878   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347   -0.7705   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309    0.1181    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962   -0.0072   -1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -0.0309    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814   -0.1564   -1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9412   -0.1684   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213   -0.5043    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    0.5937    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -2.6012    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -2.3422   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   -2.7019   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    2.3148   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    3.3499   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281    2.4115    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188   -0.0004   -2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9231   -0.0424    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684   -0.2635   -2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0197   -0.2847   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1101   -1.0765    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636   -1.1738   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    0.1770    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9724    1.1867   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196    1.2824    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03807

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H15ClN2O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-8-6-5-7-11(12)15/h5-8H,4H2,1-3H3

> <INCHI_KEY>
XQCKNCFQOJFQFK-UHFFFAOYSA-N

> <FORMULA>
C14H15ClN2O2

> <MOLECULAR_WEIGHT>
278.734

> <EXACT_MASS>
278.082205441

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.140323864845767e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
29.22091774255502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-(2-chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.354325409333334

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9106452195569597

> <JCHEM_POLAR_SURFACE_AREA>
44.12

> <JCHEM_REFRACTIVITY>
75.73960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$