59757
  -OEChem-12121816223D

 47 49  0     0  0  0  0  0  0999 V2000
    4.9895   -4.3273   -0.6194 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    3.7131   -0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0107    0.2527    1.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177    0.1049   -2.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405    0.3610    0.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650    0.8910    0.6586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4564    0.1996   -0.7986 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -1.0024    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -0.1873    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2544   -0.0154    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172   -1.3913    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398    0.0119   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347   -1.8091    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    1.2066    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    1.5884   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202    1.6534    1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -2.2298   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -2.1643    1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6175    0.1690    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427    2.4332   -1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    2.4982    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566    2.8880   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526   -3.0089   -1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054   -2.9433    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946   -3.3655   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8938    0.3333   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.1404    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697   -0.8343    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938    0.9086    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   -2.4006    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438    0.8439   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135   -0.9175   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406    1.2408   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    1.3559    2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -1.9597   -1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -1.8427    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413    2.7335   -2.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    2.8138    1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655   -3.3306   -2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -3.2135    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605   -0.5430   -1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2004    1.2308   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2153    0.4122    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1236   -0.8494   -2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843    4.7889    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    3.2957    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113    4.7420    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11466

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1)N1N=C(CCC(=O)N(C)O)C=C1C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20ClN3O3/c1-23(26)20(25)12-7-16-13-19(14-3-5-15(21)6-4-14)24(22-16)17-8-10-18(27-2)11-9-17/h3-6,8-11,13,26H,7,12H2,1-2H3

> <INCHI_KEY>
XYKWNRUXCOIMFZ-UHFFFAOYSA-N

> <FORMULA>
C20H20ClN3O3

> <MOLECULAR_WEIGHT>
385.85

> <EXACT_MASS>
385.1193192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
40.74665747555564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-3-yl]-N-hydroxy-N-methylpropanamide

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.4424488593333344

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.525924558649342

> <JCHEM_PKA_STRONGEST_BASIC>
1.3139625796248764

> <JCHEM_POLAR_SURFACE_AREA>
67.59

> <JCHEM_REFRACTIVITY>
104.6697

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tepoxalin

> <JCHEM_VEBER_RULE>
0

$$$$