
 CHEMBL2178012

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.5019    2.1427    2.9883 C   0  0  0  0  0
    3.8909    1.4150    1.8303 O   0  0  0  0  0
    3.2019    1.6561    0.6669 C   0  0  0  0  0
    2.0759    2.4855    0.5815 C   0  0  0  0  0
    1.4241    2.6799   -0.6393 C   0  0  0  0  0
    1.8926    2.0531   -1.7885 C   0  0  0  0  0
    3.0124    1.2266   -1.7180 C   0  0  0  0  0
    3.6660    1.0081   -0.4955 C   0  0  0  0  0
    5.1064   -0.0662   -0.4840 S   0  0  0  0  0
    4.2961   -1.6475   -0.9094 C   0  0  0  0  0
    5.3417   -2.7458   -1.0555 C   0  0  0  0  0
    5.5844   -3.3758   -2.1751 N   0  0  0  0  0
    4.7681   -2.9542   -3.2277 O   0  0  0  0  0
    6.1982   -3.1876    0.0588 C   0  0  0  0  0
    5.9040   -3.1788    1.4111 C   0  0  0  0  0
    7.1602   -3.7711    2.3969 S   0  0  0  0  0
    8.1244   -4.0831    1.0507 C   0  0  0  0  0
    7.5233   -3.7440   -0.1314 C   0  0  0  0  0
    9.6859   -4.7659    1.2500 Cl  0  0  0  0  0
    4.4562   -2.7208    2.2248 Cl  0  0  0  0  0
    4.1923    1.8829    3.7956 H   0  0  0  0  0
    2.4942    1.8591    3.3086 H   0  0  0  0  0
    3.5757    3.2227    2.8244 H   0  0  0  0  0
    1.6767    2.9989    1.4497 H   0  0  0  0  0
    0.5520    3.3268   -0.6915 H   0  0  0  0  0
    1.3916    2.2101   -2.7403 H   0  0  0  0  0
    3.3763    0.7590   -2.6307 H   0  0  0  0  0
    3.7428   -1.5120   -1.8407 H   0  0  0  0  0
    3.5590   -1.9221   -0.1540 H   0  0  0  0  0
    5.0741   -3.5119   -3.9685 H   0  0  0  0  0
    7.9931   -3.8721   -1.0998 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 14  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 30  1  0  0  0
 14 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2178012

>  <PubChem CID>
71460823

>  <Formula>
C13H11Cl2NO2S2

>  <Molecular Weight>
348.256000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC=C1SCC(=NO)C2=C(SC(=C2)Cl)Cl

>  <Isomeric SMILES>
COC1=CC=CC=C1SC/C(=N\O)/C2=C(SC(=C2)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C13H11Cl2NO2S2/c1-18-10-4-2-3-5-11(10)19-7-9(16-17)8-6-12(14)20-13(8)15/h2-6,17H,7H2,1H3/b16-9+

>  <InChI Key>
QRZHAJAJMWLHPY-CXUHLZMHSA-N

