5353853
  -OEChem-10051719103D

 39 41  0     0  0  0  0  0  0999 V2000
    2.6805   -2.6040   -1.8562 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1885    0.9690    2.2854 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0696   -1.2088    0.9261 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.4627   -0.2493   -0.7509 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -0.6715    0.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126    2.0233   -0.8993 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920   -0.9761    0.4264 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    4.0639   -0.3556 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    0.6506   -1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921   -0.3459   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -0.5847   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238   -1.5846   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    0.2216    0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    2.6037   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171   -1.0884    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018   -1.4011    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    2.9175   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735   -1.7781   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841    0.0280    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012    3.8748   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4037   -0.9719    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141   -0.0351    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.8842   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287    0.2249    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1376   -1.6241   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8406   -0.5696   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425    0.3930   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769    0.6477   -2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855    1.0001    1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571    2.1006   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   -1.1812    1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120   -2.4755    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    2.6973   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3366   -2.5573   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    0.6630    1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969    4.6638    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -2.7071   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7783    1.0473    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6015   -2.2510   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  8 17  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 29  1  0  0  0  0
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 15 23  1  0  0  0  0
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 16 32  1  0  0  0  0
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 20 36  1  0  0  0  0
 22 24  1  0  0  0  0
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 25 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00239

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(/CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+

> <INCHI_KEY>
QRJJEGAJXVEBNE-HKOYGPOVSA-N

> <FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.12

> <EXACT_MASS>
426.9812729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
40.79437020696298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.838766547333333

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.738241434816746

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.94699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salongo

> <JCHEM_VEBER_RULE>
1

$$$$