51755
  -OEChem-10061700223D

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   -6.3852    3.5529    1.2153 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6422    2.6480   -0.3607 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857   -0.4026   -0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892   -3.2293    0.3742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972   -5.0899   -0.5889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -0.8996   -0.1982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7646   -2.1174    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739    0.2208    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573    0.6768   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462    0.7142   -0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528    0.7358    1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    1.1611   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328   -3.4294    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940   -4.2396   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3190    1.7487   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255    1.7701    1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633    0.6066   -1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    2.1696    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3087    2.2765    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -4.5909    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    1.0602   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    2.6234    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671    2.0687   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784    1.1479    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919    0.4906    1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5133    0.6418   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7445   -0.6804    1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1657   -0.5294   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7813   -1.1903    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265   -1.2743   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249   -1.8707    1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1423   -4.3118   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0086    2.1449   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4041    2.1741    2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -0.1804   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    2.6077    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -5.0923    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507    0.6168   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574    3.4091    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908    0.8729    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    1.1432   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4462   -1.1945    2.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9730   -0.9268   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13434

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CC=C(SC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2

> <INCHI_KEY>
ZCJYUTQZBAIHBS-UHFFFAOYSA-N

> <FORMULA>
C24H20Cl2N2OS

> <MOLECULAR_WEIGHT>
455.4

> <EXACT_MASS>
454.0673398

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
47.63127587177988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.31

> <JCHEM_LOGP>
6.937028471333333

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.767291901775012

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
126.14209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lomexin

> <JCHEM_VEBER_RULE>
1

$$$$