
 CHEMBL2178046

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.3961    0.6046   -1.3932 C   0  0  0  0  0
    3.6785    0.6929   -0.6215 C   0  0  0  0  0
    3.9022    1.6292    0.3978 C   0  0  0  0  0
    5.1167    1.6203    1.0870 C   0  0  0  0  0
    6.0741    0.6903    0.7266 C   0  0  0  0  0
    5.9016   -0.2154   -0.2552 N   0  0  0  0  0
    4.7130   -0.1971   -0.8983 C   0  0  0  0  0
    2.6831    2.8482    0.8754 S   0  0  0  0  0
    3.1868    4.1874   -0.2604 C   0  0  0  0  0
    2.2314    5.3602   -0.0966 C   0  0  0  0  0
    1.2446    5.6067   -0.9162 N   0  0  0  0  0
    1.1784    4.6916   -1.9709 O   0  0  0  0  0
    2.2893    6.2809    1.0528 C   0  0  0  0  0
    3.3970    6.6723    1.7824 C   0  0  0  0  0
    3.0453    7.7532    3.0531 S   0  0  0  0  0
    1.4088    7.7542    2.6528 C   0  0  0  0  0
    1.1167    6.9514    1.5833 C   0  0  0  0  0
    0.3032    8.7045    3.5571 Cl  0  0  0  0  0
    5.0619    6.2852    1.5700 Cl  0  0  0  0  0
    2.1796    1.5516   -1.8971 H   0  0  0  0  0
    1.5672    0.3444   -0.7273 H   0  0  0  0  0
    2.4487   -0.1675   -2.1690 H   0  0  0  0  0
    5.3202    2.3190    1.8914 H   0  0  0  0  0
    7.0329    0.6475    1.2347 H   0  0  0  0  0
    4.6144   -0.9536   -1.6738 H   0  0  0  0  0
    3.1777    3.8132   -1.2871 H   0  0  0  0  0
    4.2145    4.4766   -0.0564 H   0  0  0  0  0
    0.3862    4.9877   -2.4591 H   0  0  0  0  0
    0.1158    6.8269    1.1858 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  7  2  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 13  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 28  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2178046

>  <PubChem CID>
71462543

>  <Formula>
C12H10Cl2N2OS2

>  <Molecular Weight>
333.245000

>  <IUPAC Name>
(NZ)-N-[1-(2,5-dichlorothiophen-3-yl)-2-(3-methylpyridin-4-yl)sulfanylethylidene]hydroxylamine

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CN=C1)SCC(=NO)C2=C(SC(=C2)Cl)Cl

>  <Isomeric SMILES>
CC1=C(C=CN=C1)SC/C(=N\O)/C2=C(SC(=C2)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C12H10Cl2N2OS2/c1-7-5-15-3-2-10(7)18-6-9(16-17)8-4-11(13)19-12(8)14/h2-5,17H,6H2,1H3/b16-9+

>  <InChI Key>
CRTPEYHITYIDNQ-CXUHLZMHSA-N

