
 CHEMBL2178011

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.5310    0.0520   -3.8255 C   0  0  0  0  0
    1.5397    1.4000   -3.4747 C   0  0  0  0  0
    1.9989    1.7919   -2.2149 C   0  0  0  0  0
    2.4600    0.8369   -1.3024 C   0  0  0  0  0
    2.4362   -0.5151   -1.6562 C   0  0  0  0  0
    1.9761   -0.9062   -2.9166 C   0  0  0  0  0
    3.0223    1.3680    0.3045 S   0  0  0  0  0
    4.7618    0.8104    0.2196 C   0  0  0  0  0
    5.4974    1.2357    1.4854 C   0  0  0  0  0
    6.4940    2.0800    1.5000 N   0  0  0  0  0
    6.8340    2.5406    0.2255 O   0  0  0  0  0
    5.1283    0.7420    2.8249 C   0  0  0  0  0
    4.5535   -0.4717    3.1551 C   0  0  0  0  0
    4.2621   -0.6714    4.8223 S   0  0  0  0  0
    4.9189    0.8439    5.1584 C   0  0  0  0  0
    5.3520    1.5030    4.0395 C   0  0  0  0  0
    4.9935    1.4078    6.7773 Cl  0  0  0  0  0
    4.1444   -1.8118    2.1525 Cl  0  0  0  0  0
    1.1694   -0.2532   -4.8046 H   0  0  0  0  0
    1.1845    2.1485   -4.1788 H   0  0  0  0  0
    1.9933    2.8474   -1.9530 H   0  0  0  0  0
    2.7594   -1.2790   -0.9536 H   0  0  0  0  0
    1.9576   -1.9596   -3.1847 H   0  0  0  0  0
    5.2098    1.2524   -0.6731 H   0  0  0  0  0
    4.8288   -0.2705    0.0949 H   0  0  0  0  0
    7.5691    3.1560    0.4108 H   0  0  0  0  0
    5.8017    2.4893    4.0633 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  2  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 12  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 26  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2178011

>  <PubChem CID>
71453655

>  <Formula>
C12H9Cl2NOS2

>  <Molecular Weight>
318.230000

>  <IUPAC Name>
(NZ)-N-[1-(2,5-dichlorothiophen-3-yl)-2-phenylsulfanylethylidene]hydroxylamine

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)SCC(=NO)C2=C(SC(=C2)Cl)Cl

>  <Isomeric SMILES>
C1=CC=C(C=C1)SC/C(=N\O)/C2=C(SC(=C2)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C12H9Cl2NOS2/c13-11-6-9(12(14)18-11)10(15-16)7-17-8-4-2-1-3-5-8/h1-6,16H,7H2/b15-10+

>  <InChI Key>
SROFSCGLJHBGGF-XNTDXEJSSA-N

