3198
  -OEChem-10051719303D

 39 41  0     1  0  0  0  0  0999 V2000
    2.6426   -0.1559   -2.6541 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8149   -3.7797    0.6805 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2144   -2.3560    0.4727 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    0.4157    0.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577    3.2036    0.5094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627    5.1123   -0.3307 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    0.8583   -0.1856 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4187    2.0481    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -0.3085    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.6331   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697   -0.8175   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567   -0.8502    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -1.0607   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214    3.4465    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009    4.2185   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301   -1.8951   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -1.9276    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536   -2.4501    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    4.6373    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -2.0753    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808   -0.4464   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271   -2.4759    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838   -0.8468   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070   -1.8616    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061    1.2500   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    1.7893    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530    2.3854    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537   -0.2864   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357   -1.5151   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -0.4688    2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450    2.7854    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816    4.2616   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055   -2.3039   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -2.3522    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583    5.1760    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -2.5599    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199    0.3471   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860   -3.2676    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154   -0.3588   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 30  1  0  0  0  0
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 13 21  1  0  0  0  0
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 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01127

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2

> <INCHI_KEY>
LEZWWPYKPKIXLL-UHFFFAOYSA-N

> <FORMULA>
C18H15Cl3N2O

> <MOLECULAR_WEIGHT>
381.684

> <EXACT_MASS>
380.024996233

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.23071069947030176

> <JCHEM_AVERAGE_POLARIZABILITY>
37.372462536085166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
5.352323684

> <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>
6.476978043682043

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
98.26280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$