
 MLS001174708

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.3075    0.9663   -0.8701 C   0  0  0  0  0
    2.2348    0.4693   -1.7906 C   0  0  0  0  0
    1.9062    0.4284   -3.1402 C   0  0  0  0  0
    0.6555    0.8624   -3.5689 C   0  0  0  0  0
   -0.2659    1.3588   -2.6389 C   0  0  0  0  0
    0.0590    1.4570   -1.2810 C   0  0  0  0  0
   -0.8384    1.8861   -0.3065 N   0  0  0  0  0
   -1.9471    2.7833   -0.6635 C   0  0  0  0  0
   -2.4912    3.4629    0.6057 C   0  0  0  0  0
   -1.7801    3.5284    1.6157 O   0  0  0  0  0
   -3.8321    4.0385    0.5853 C   0  0  0  0  0
   -4.5167    4.5543    1.6751 C   0  0  0  0  0
   -5.8192    5.0255    1.3354 C   0  0  0  0  0
   -6.0647    4.8654   -0.0030 C   0  0  0  0  0
   -4.7680    4.1733   -0.8434 S   0  0  0  0  0
   -7.6714    5.3615   -0.8271 Br  0  0  0  0  0
    3.1542   -0.2358   -4.3938 Br  0  0  0  0  0
    1.5720    0.9721    0.1850 H   0  0  0  0  0
    3.1994    0.1137   -1.4393 H   0  0  0  0  0
    0.3811    0.8108   -4.6187 H   0  0  0  0  0
   -1.2442    1.6601   -3.0017 H   0  0  0  0  0
   -0.3845    2.1839    0.5609 H   0  0  0  0  0
   -2.7332    2.1883   -1.1367 H   0  0  0  0  0
   -1.6069    3.5772   -1.3388 H   0  0  0  0  0
   -4.0978    4.5760    2.6762 H   0  0  0  0  0
   -6.5214    5.4520    2.0414 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  2  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 13 14  2  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
M  END

>  <Chemical Name>
MLS001174708

>  <PubChem CID>
3648468

>  <Formula>
C12H9Br2NOS

>  <Molecular Weight>
375.078000

>  <IUPAC Name>
2-(4-bromoanilino)-1-(5-bromothiophen-2-yl)ethanone

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC(=CC=C1NCC(=O)C2=CC=C(S2)Br)Br

>  <Isomeric SMILES>
C1=CC(=CC=C1NCC(=O)C2=CC=C(S2)Br)Br

>  <InChI Std. ID>
InChI=1S/C12H9Br2NOS/c13-8-1-3-9(4-2-8)15-7-10(16)11-5-6-12(14)17-11/h1-6,15H,7H2

>  <InChI Key>
BZTSWLAROITJSP-UHFFFAOYSA-N

