25229652
  -OEChem-01121817463D

 42 43  0     0  0  0  0  0  0999 V2000
    0.2999    3.0518   -0.0833 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393    3.8308    1.3492 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    3.9753   -0.7806 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    1.7799    0.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1269   -1.8258    0.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861    0.7094    0.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554    0.9516   -0.2229 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081   -0.6308    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116   -1.4576   -1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346   -3.2232    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -2.7538   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178   -1.1002    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311   -2.3965    1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626   -0.9815   -2.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -4.6104    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    1.8179    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090    0.1224    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675    0.0178    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -0.9149    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287    3.1624    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638    1.2605   -0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191   -0.8139    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463    1.3613   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8739    0.3241   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5310   -1.6568    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472   -3.4030   -1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -0.4713    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000   -2.7518    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760   -1.0918   -2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154    0.0611   -2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086   -1.5631   -3.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974   -5.3120    0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9669   -4.9156   -0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117   -4.6853    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -0.8932    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -1.8065    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    2.0837   -0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4775    2.2477   -1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9383    0.4681   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0203   -2.5552    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7883   -1.5886   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9155   -0.8080    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  2  0  0  0  0
  5 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13957

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(\C=N\N(C(=O)C(F)(F)F)C2=C(C)C=C(C)C=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17F3N2O2/c1-12-7-8-16(13(2)9-12)23(17(24)18(19,20)21)22-11-14-5-4-6-15(10-14)25-3/h4-11H,1-3H3/b22-11+

> <INCHI_KEY>
HYMZAYGFKNNHDN-SSDVNMTOSA-N

> <FORMULA>
C18H17F3N2O2

> <MOLECULAR_WEIGHT>
350.341

> <EXACT_MASS>
350.124212284

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.531054488060136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,4-dimethylphenyl)-2,2,2-trifluoro-N'-[(1E)-(3-methoxyphenyl)methylidene]acetohydrazide

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.992094971

> <ALOGPS_LOGS>
-6.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8894381320537899

> <JCHEM_POLAR_SURFACE_AREA>
41.9

> <JCHEM_REFRACTIVITY>
89.7951

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2,4-dimethylphenyl)-2,2,2-trifluoro-N'-[(1E)-(3-methoxyphenyl)methylidene]acetohydrazide

> <JCHEM_VEBER_RULE>
0

$$$$