9576412
  -OEChem-12152013143D

 58 60  0     0  0  0  0  0  0999 V2000
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    4.8644    0.9642   -1.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3821   -1.1897    0.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5499    0.0590    1.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612   -0.9913   -0.6556 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9058   -2.2484   -0.2063 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -1.7440    0.1500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019    0.9050   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6843    1.2707   -2.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6039    2.1499   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5262   -0.1469   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8503   -0.0300    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4736   -0.5855    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -1.1543   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944   -0.2911   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877   -2.3395   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   -1.6213    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971   -1.2229   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137   -0.4490    1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043   -1.7465   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -0.9725    1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -2.1799    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153   -3.6010    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -0.8517   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853   -0.5164   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866    2.0014   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750    2.0781    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    2.9327   -0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930    3.1221    1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512    3.9768   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312    4.0714    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5624    0.3876   -3.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7138    2.7807   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4765    2.7496   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7251    1.9428    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2894   -1.1228   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5299    0.1387   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6060   -0.2931    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5948   -1.3456   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943    0.0571    2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -2.2507   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -0.8660    2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -3.0645   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7890   -4.3595    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055   -3.4434    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -4.0145   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744    0.1531   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8619   -0.1797   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9539   -1.3364   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16164

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1N=C(C)C(\C=N\OCC2=CC=C(C=C2)C(=O)OC(C)(C)C)=C1OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+

> <INCHI_KEY>
YYJNOYZRYGDPNH-MFKUBSTISA-N

> <FORMULA>
C24H27N3O4

> <MOLECULAR_WEIGHT>
421.497

> <EXACT_MASS>
421.200156361

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.679572228669189e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
46.93887471532873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tert-butyl 4-({[(E)-[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylidene]amino]oxy}methyl)benzoate

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
5.003906816666667

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.5664948957191154

> <JCHEM_POLAR_SURFACE_AREA>
74.94

> <JCHEM_REFRACTIVITY>
130.37850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$