4189
  -OEChem-10051719293D

 39 41  0     1  0  0  0  0  0999 V2000
   -2.6934    0.0757   -2.6928 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330    3.8524    0.5550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    2.7721    1.1594 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    1.9490    0.2919 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1607   -0.5234    0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -3.2719    0.5493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -5.2241   -0.2443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -0.9279   -0.2031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5337   -2.0832    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    0.2743   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777    0.4890   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    0.7806   -1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726    0.8509    1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885    0.8755   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -3.5386    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -4.2995   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166    1.8914   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957    1.9616    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177    2.4818    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -4.7561    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878    1.8976    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    0.1856   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172    2.2297    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475    0.5178   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470    1.5398   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004   -1.3444   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001   -1.8021    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -2.3889    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547    1.3805   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261    0.0965   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    0.4712    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -2.8736    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757   -4.3286   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804    2.2986   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0619    2.4136    2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369   -5.3188    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012   -0.6155   -1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527    3.0265    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397   -0.0289   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 31  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 20  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01110

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2

> <INCHI_KEY>
BYBLEWFAAKGYCD-UHFFFAOYSA-N

> <FORMULA>
C18H14Cl4N2O

> <MOLECULAR_WEIGHT>
416.129

> <EXACT_MASS>
413.986023908

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.23071069473845746

> <JCHEM_AVERAGE_POLARIZABILITY>
39.54459918917421

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
5.956368360333332

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.476978032103411

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
103.06760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$