
 CHEMBL3920910

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.7656   -0.4376    0.4279 C   0  0  0  0  0
    0.6401   -1.4576    0.3542 C   0  0  0  0  0
   -0.3045   -1.3679   -1.1367 S   0  0  0  0  0
    0.5726   -0.9207   -2.2000 O   0  0  0  0  0
   -0.9987   -2.6349   -1.2619 O   0  0  0  0  0
   -1.5046   -0.1622   -0.8947 C   0  0  0  0  0
   -1.3947    0.9841   -0.2147 C   0  0  0  0  0
   -0.0927    1.5840    0.7494 S   0  0  0  0  0
   -0.0221    3.0290    0.6222 O   0  0  0  0  0
   -0.1991    0.9837    2.0671 O   0  0  0  0  0
    1.4014    0.9833    0.0251 C   0  0  0  0  0
   -2.5624    1.8681   -0.1001 C   0  0  0  0  0
   -2.8206    2.8305   -1.0864 C   0  0  0  0  0
   -3.9523    3.6458   -0.9989 C   0  0  0  0  0
   -4.8364    3.4924    0.0683 C   0  0  0  0  0
   -4.5979    2.5305    1.0491 C   0  0  0  0  0
   -3.4644    1.7175    0.9634 C   0  0  0  0  0
   -6.5203    4.7031    0.1970 I   0  0  0  0  0
    2.5963   -0.7663   -0.2093 H   0  0  0  0  0
    2.1574   -0.4385    1.4527 H   0  0  0  0  0
    1.0785   -2.4623    0.3839 H   0  0  0  0  0
   -0.0488   -1.4013    1.2012 H   0  0  0  0  0
   -2.4385   -0.3907   -1.3991 H   0  0  0  0  0
    2.2000    1.6510    0.3716 H   0  0  0  0  0
    1.3406    1.1287   -1.0562 H   0  0  0  0  0
   -2.1373    2.9678   -1.9227 H   0  0  0  0  0
   -4.1271    4.3962   -1.7663 H   0  0  0  0  0
   -5.2805    2.4037    1.8857 H   0  0  0  0  0
   -3.2910    0.9742    1.7399 H   0  0  0  0  0
  1  2  1  0  0  0
  1 11  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  6  1  0  0  0
  3  5  2  0  0  0
  3  4  2  0  0  0
  6  7  2  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 14 15  2  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 28  1  0  0  0
 17 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3920910

>  <PubChem CID>
9843783

>  <Formula>
C11H11IO4S2

>  <Molecular Weight>
398.229000

>  <IUPAC Name>
2-(4-iodophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CS(=O)(=O)C=C(S(=O)(=O)C1)C2=CC=C(C=C2)I

>  <Isomeric SMILES>
C1CS(=O)(=O)C=C(S(=O)(=O)C1)C2=CC=C(C=C2)I

>  <InChI Std. ID>
InChI=1S/C11H11IO4S2/c12-10-4-2-9(3-5-10)11-8-17(13,14)6-1-7-18(11,15)16/h2-5,8H,1,6-7H2

>  <InChI Key>
JSILNQRSSFZGDD-UHFFFAOYSA-N

