
 CHEMBL2178044

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2220    0.8670   -1.0347 C   0  0  0  0  0
    2.6854    0.5368   -0.9213 C   0  0  0  0  0
    3.5639    1.2695   -0.0977 C   0  0  0  0  0
    4.9149    0.8947   -0.0085 C   0  0  0  0  0
    5.3995   -0.1919   -0.7359 C   0  0  0  0  0
    4.5324   -0.9064   -1.5490 C   0  0  0  0  0
    3.1898   -0.5558   -1.6467 C   0  0  0  0  0
    4.9924   -1.9528   -2.2475 F   0  0  0  0  0
    3.0276    2.6669    0.8818 S   0  0  0  0  0
    3.3238    3.9884   -0.3423 C   0  0  0  0  0
    3.0096    5.3448    0.2745 C   0  0  0  0  0
    3.8721    6.0616    0.9367 N   0  0  0  0  0
    5.1292    5.4535    1.0044 O   0  0  0  0  0
    1.6531    5.9003    0.1482 C   0  0  0  0  0
    1.3308    7.2466    0.1174 C   0  0  0  0  0
   -0.3350    7.5596   -0.0322 S   0  0  0  0  0
   -0.6760    5.9093   -0.0734 C   0  0  0  0  0
    0.4414    5.1210    0.0223 C   0  0  0  0  0
   -2.2976    5.3707   -0.2271 Cl  0  0  0  0  0
    2.3755    8.6192    0.1550 Cl  0  0  0  0  0
    1.0837    1.8950   -1.3817 H   0  0  0  0  0
    0.7252    0.7330   -0.0684 H   0  0  0  0  0
    0.7191    0.2148   -1.7570 H   0  0  0  0  0
    5.5988    1.4450    0.6349 H   0  0  0  0  0
    6.4415   -0.4867   -0.6685 H   0  0  0  0  0
    2.5450   -1.1496   -2.2888 H   0  0  0  0  0
    2.6862    3.8283   -1.2176 H   0  0  0  0  0
    4.3619    3.9578   -0.6856 H   0  0  0  0  0
    5.6374    6.0852    1.5493 H   0  0  0  0  0
    0.3935    4.0391    0.0234 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 26  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 14  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 29  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 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2178044

>  <PubChem CID>
71450020

>  <Formula>
C13H10Cl2FNOS2

>  <Molecular Weight>
350.247000

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

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C13H10Cl2FNOS2/c1-7-4-8(16)2-3-11(7)19-6-10(17-18)9-5-12(14)20-13(9)15/h2-5,18H,6H2,1H3/b17-10+

>  <InChI Key>
BBZOMTAYAZFTSR-LICLKQGHSA-N

