
 MLS000062663

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.6694   -0.4929    0.0954 C   0  0  0  0  0
    2.4394   -1.8779    0.0534 C   0  0  0  0  0
    1.1401   -2.3727   -0.0199 C   0  0  0  0  0
    0.1132   -1.4447   -0.0475 C   0  0  0  0  0
    0.3015   -0.0631   -0.0086 C   0  0  0  0  0
    1.6033    0.4184    0.0649 C   0  0  0  0  0
   -0.9774    0.6606   -0.0489 C   0  0  0  0  0
   -2.0490   -0.1426   -0.1334 C   0  0  0  0  0
   -1.5910   -1.8090   -0.1453 S   0  0  0  0  0
   -1.9862   -2.4563    1.0860 O   0  0  0  0  0
   -1.8474   -2.3846   -1.4497 O   0  0  0  0  0
   -1.0535    2.3734    0.0055 S   0  0  0  0  0
   -1.2908    2.5729    1.7381 C   0  0  0  0  0
   -1.3752    1.5541    2.5617 N   0  0  0  0  0
   -1.5714    2.0080    3.8535 C   0  0  0  0  0
   -1.7108    1.1999    4.9996 C   0  0  0  0  0
   -1.9092    1.7954    6.2493 C   0  0  0  0  0
   -1.9696    3.1805    6.3685 C   0  0  0  0  0
   -1.8331    4.0043    5.2466 C   0  0  0  0  0
   -1.6342    3.3956    3.9964 C   0  0  0  0  0
   -1.4343    4.1249    2.4491 S   0  0  0  0  0
    3.6910   -0.1218    0.1542 H   0  0  0  0  0
    3.2819   -2.5658    0.0792 H   0  0  0  0  0
    0.9390   -3.4386   -0.0533 H   0  0  0  0  0
    1.8131    1.4836    0.1019 H   0  0  0  0  0
   -3.0842    0.1501   -0.1692 H   0  0  0  0  0
   -1.6647    0.1193    4.9019 H   0  0  0  0  0
   -2.0177    1.1683    7.1314 H   0  0  0  0  0
   -2.1260    3.6299    7.3472 H   0  0  0  0  0
   -1.8813    5.0849    5.3420 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 24  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 25  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
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 20 21  1  0  0  0
M  END

>  <Chemical Name>
MLS000062663

>  <PubChem CID>
701067

>  <Formula>
C15H9NO2S3

>  <Molecular Weight>
331.422000

>  <IUPAC Name>
3-(1,3-benzothiazol-2-ylsulfanyl)-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=CC=CC=C4S3

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=CS2(=O)=O)SC3=NC4=CC=CC=C4S3

>  <InChI Std. ID>
InChI=1S/C15H9NO2S3/c17-21(18)9-13(10-5-1-4-8-14(10)21)20-15-16-11-6-2-3-7-12(11)19-15/h1-9H

>  <InChI Key>
BKZOIKUBPIWBKV-UHFFFAOYSA-N

