
 SMR000019512

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.2463    0.6964    0.0811 C   0  0  0  0  0
    2.5317   -0.6788    0.1011 C   0  0  0  0  0
    1.5008   -1.6118    0.0289 C   0  0  0  0  0
    0.2102   -1.1190   -0.0608 C   0  0  0  0  0
   -0.1126    0.2381   -0.0852 C   0  0  0  0  0
    0.9254    1.1596   -0.0120 C   0  0  0  0  0
   -1.5641    0.4494   -0.1852 C   0  0  0  0  0
   -2.2710   -0.6891   -0.2508 C   0  0  0  0  0
   -1.2441   -2.0779   -0.1710 S   0  0  0  0  0
   -1.4247   -2.7712    1.0858 O   0  0  0  0  0
   -1.2317   -2.7596   -1.4482 O   0  0  0  0  0
   -2.2538    2.0193   -0.2269 S   0  0  0  0  0
   -2.5431    2.2213    1.4859 C   0  0  0  0  0
   -2.2723    1.3105    2.4041 N   0  0  0  0  0
   -2.6654    1.8926    3.5801 C   0  0  0  0  0
   -3.1698    3.1569    3.3279 C   0  0  0  0  0
   -3.0938    3.3761    1.9854 O   0  0  0  0  0
   -3.6600    4.0223    4.2976 C   0  0  0  0  0
   -3.6209    3.5387    5.6120 C   0  0  0  0  0
   -3.1157    2.2638    5.9018 C   0  0  0  0  0
   -2.6299    1.4184    4.8964 C   0  0  0  0  0
   -3.0913    1.7216    7.5371 Cl  0  0  0  0  0
    3.0637    1.4130    0.1397 H   0  0  0  0  0
    3.5641   -1.0147    0.1737 H   0  0  0  0  0
    1.6983   -2.6787    0.0423 H   0  0  0  0  0
    0.7376    2.2294   -0.0238 H   0  0  0  0  0
   -3.3399   -0.7929   -0.3266 H   0  0  0  0  0
   -4.0463    5.0031    4.0497 H   0  0  0  0  0
   -3.9916    4.1697    6.4181 H   0  0  0  0  0
   -2.2397    0.4312    5.1167 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 21  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 18 19  2  0  0  0
 18 28  1  0  0  0
 19 20  1  0  0  0
 19 29  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 30  1  0  0  0
M  END

>  <Chemical Name>
SMR000019512

>  <PubChem CID>
2928973

>  <Formula>
C15H8ClNO3S2

>  <Molecular Weight>
349.803000

>  <IUPAC Name>
3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=CS2(=O)=O)SC3=NC4=C(O3)C=CC(=C4)Cl

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=CS2(=O)=O)SC3=NC4=C(O3)C=CC(=C4)Cl

>  <InChI Std. ID>
InChI=1S/C15H8ClNO3S2/c16-9-5-6-12-11(7-9)17-15(20-12)21-13-8-22(18,19)14-4-2-1-3-10(13)14/h1-8H

>  <InChI Key>
AFYRYLBMABOAHJ-UHFFFAOYSA-N

