
 CHEMBL1076680

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.0168   -0.4136   -0.4939 C   0  0  0  0  0
    2.4365   -0.4771   -0.4725 O   0  0  0  0  0
    3.1308    0.6983   -0.2997 C   0  0  0  0  0
    2.5132    1.9599   -0.3112 C   0  0  0  0  0
    3.2415    3.1394   -0.0882 C   0  0  0  0  0
    4.6177    3.0350    0.1324 C   0  0  0  0  0
    5.2475    1.7840    0.1150 C   0  0  0  0  0
    4.5275    0.5848   -0.0872 C   0  0  0  0  0
    5.2129   -0.7359   -0.0737 C   0  0  0  0  0
    5.0326   -1.6669   -1.1142 C   0  0  0  0  0
    5.6731   -2.9084   -1.0931 C   0  0  0  0  0
    6.5283   -3.2476   -0.0513 C   0  0  0  0  0
    6.7291   -2.3368    0.9790 C   0  0  0  0  0
    6.0719   -1.1035    0.9789 C   0  0  0  0  0
    7.8020   -2.7301    2.2642 Cl  0  0  0  0  0
    5.3985   -4.0297   -2.3686 Cl  0  0  0  0  0
    6.5962    1.7301    0.3892 O   0  0  0  0  0
    7.3705    2.2700   -0.6792 C   0  0  0  0  0
    2.5584    4.4909   -0.0450 C   0  0  0  0  0
    1.9304    4.9043   -1.3505 C   0  0  0  0  0
    0.6532    4.6567   -1.8257 C   0  0  0  0  0
    0.4206    5.2334   -3.1063 C   0  0  0  0  0
    1.5273    5.9068   -3.5728 C   0  0  0  0  0
    2.8340    5.8369   -2.4757 S   0  0  0  0  0
    1.5154    4.4375    0.9315 O   0  0  0  0  0
    0.6612    0.0998   -1.3928 H   0  0  0  0  0
    0.6240    0.0550    0.4147 H   0  0  0  0  0
    0.6377   -1.4401   -0.5261 H   0  0  0  0  0
    1.4424    2.0549   -0.4704 H   0  0  0  0  0
    5.2065    3.9239    0.3444 H   0  0  0  0  0
    4.3746   -1.4226   -1.9479 H   0  0  0  0  0
    7.0335   -4.2077   -0.0431 H   0  0  0  0  0
    6.2389   -0.4151    1.8048 H   0  0  0  0  0
    8.3855    1.8731   -0.5856 H   0  0  0  0  0
    7.4240    3.3588   -0.5962 H   0  0  0  0  0
    6.9819    1.9775   -1.6603 H   0  0  0  0  0
    3.2651    5.2564    0.2974 H   0  0  0  0  0
   -0.0836    4.0859   -1.2716 H   0  0  0  0  0
   -0.5103    5.1600   -3.6559 H   0  0  0  0  0
    1.6297    6.4378   -4.5107 H   0  0  0  0  0
    1.1563    5.3393    0.9895 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 17  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 33  1  0  0  0
 17 18  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 19 25  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1076680

>  <PubChem CID>
46880678

>  <Formula>
C19H16Cl2O3S

>  <Molecular Weight>
395.294000

>  <IUPAC Name>
[4-(3,5-dichlorophenyl)-3,5-dimethoxyphenyl]-thiophen-2-ylmethanol

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC(=CC(=C1C2=CC(=CC(=C2)Cl)Cl)OC)C(C3=CC=CS3)O

>  <Isomeric SMILES>
COC1=CC(=CC(=C1C2=CC(=CC(=C2)Cl)Cl)OC)C(C3=CC=CS3)O

>  <InChI Std. ID>
InChI=1S/C19H16Cl2O3S/c1-23-15-8-12(19(22)17-4-3-5-25-17)9-16(24-2)18(15)11-6-13(20)10-14(21)7-11/h3-10,19,22H,1-2H3

>  <InChI Key>
ABSMJNBBBBHGTP-UHFFFAOYSA-N

