
 CHEMBL1076680

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.5908   -0.8151    0.3227 C   0  0  0  0  0
    2.4515   -0.4122   -0.7394 O   0  0  0  0  0
    3.1922    0.6930   -0.3897 C   0  0  0  0  0
    2.5499    1.9407   -0.3887 C   0  0  0  0  0
    3.2491    3.1125   -0.0665 C   0  0  0  0  0
    4.6209    3.0008    0.1974 C   0  0  0  0  0
    5.2657    1.7557    0.1546 C   0  0  0  0  0
    4.5687    0.5590   -0.1148 C   0  0  0  0  0
    5.2488   -0.7621   -0.1056 C   0  0  0  0  0
    5.0726   -1.6899   -1.1473 C   0  0  0  0  0
    5.7042   -2.9354   -1.1209 C   0  0  0  0  0
    6.5454   -3.2832   -0.0686 C   0  0  0  0  0
    6.7407   -2.3745    0.9649 C   0  0  0  0  0
    6.0935   -1.1375    0.9563 C   0  0  0  0  0
    7.7914   -2.7786    2.2669 Cl  0  0  0  0  0
    5.4360   -4.0567   -2.3973 Cl  0  0  0  0  0
    6.6110    1.7144    0.4390 O   0  0  0  0  0
    7.3756    2.2669   -0.6325 C   0  0  0  0  0
    2.5309    4.4464   -0.0716 C   0  0  0  0  0
    2.9137    5.3848    1.0477 C   0  0  0  0  0
    3.8744    6.3828    1.0636 C   0  0  0  0  0
    3.9410    7.0589    2.3150 C   0  0  0  0  0
    3.0273    6.5631    3.2155 C   0  0  0  0  0
    2.0977    5.2901    2.5549 S   0  0  0  0  0
    2.8278    5.0999   -1.3056 O   0  0  0  0  0
    0.6324   -0.2931    0.2439 H   0  0  0  0  0
    2.0338   -0.6490    1.3120 H   0  0  0  0  0
    1.4055   -1.8881    0.2121 H   0  0  0  0  0
    1.4959    1.9914   -0.6529 H   0  0  0  0  0
    5.2037    3.8861    0.4372 H   0  0  0  0  0
    4.4317   -1.4421   -1.9912 H   0  0  0  0  0
    7.0421   -4.2484   -0.0548 H   0  0  0  0  0
    6.2556   -0.4518    1.7866 H   0  0  0  0  0
    8.3967    1.8835   -0.5452 H   0  0  0  0  0
    7.4142    3.3579   -0.5478 H   0  0  0  0  0
    6.9872    1.9729   -1.6145 H   0  0  0  0  0
    1.4462    4.2805   -0.0503 H   0  0  0  0  0
    4.5080    6.6083    0.2133 H   0  0  0  0  0
    4.6269    7.8662    2.5428 H   0  0  0  0  0
    2.8610    6.8863    4.2353 H   0  0  0  0  0
    2.2928    5.9111   -1.3146 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
 22 23  2  0  0  0
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 25 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1076680

>  <PubChem CID>
46880633

>  <Formula>
C19H16Cl2O3S

>  <Molecular Weight>
394.294000

>  <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)O[11CH3])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/i1-1

>  <InChI Key>
ABSMJNBBBBHGTP-BJUDXGSMSA-N

