
 CHEMBL2178045

 34 35  0  0  0  0  0  0  0  0999 V2000
    6.5496    0.1453    3.3558 C   0  0  0  0  0
    7.1161   -0.2442    2.0125 C   0  0  0  0  0
    8.2497    0.4238    1.5003 C   0  0  0  0  0
    8.7702    0.0739    0.2498 C   0  0  0  0  0
    8.1478   -0.9026   -0.5229 C   0  0  0  0  0
    7.0115   -1.5470   -0.0426 C   0  0  0  0  0
    6.4980   -1.2437    1.2269 C   0  0  0  0  0
    5.0212   -2.1097    1.7749 S   0  0  0  0  0
    5.6355   -3.8311    1.7384 C   0  0  0  0  0
    4.5322   -4.7671    2.2103 C   0  0  0  0  0
    3.7271   -5.3849    1.3862 N   0  0  0  0  0
    3.9898   -5.0926    0.0448 O   0  0  0  0  0
    4.2531   -5.0529    3.6356 C   0  0  0  0  0
    4.9237   -4.6094    4.7634 C   0  0  0  0  0
    4.2678   -5.1708    6.2343 S   0  0  0  0  0
    3.0762   -6.0359    5.4214 C   0  0  0  0  0
    3.1548   -5.9069    4.0620 C   0  0  0  0  0
    1.9284   -6.9577    6.3027 Cl  0  0  0  0  0
    6.3129   -3.6038    4.9284 Cl  0  0  0  0  0
    8.8188    1.3815    2.3014 O   0  0  0  0  0
    9.5079    2.4318    1.6329 C   0  0  0  0  0
    7.1985    0.8295    3.9108 H   0  0  0  0  0
    6.4236   -0.7342    3.9928 H   0  0  0  0  0
    5.5837    0.6443    3.2245 H   0  0  0  0  0
    9.6657    0.5452   -0.1442 H   0  0  0  0  0
    8.5453   -1.1575   -1.5018 H   0  0  0  0  0
    6.5247   -2.2833   -0.6776 H   0  0  0  0  0
    6.5319   -3.9451    2.3475 H   0  0  0  0  0
    5.9373   -4.0899    0.7203 H   0  0  0  0  0
    3.2744   -5.5666   -0.4205 H   0  0  0  0  0
    2.4660   -6.3939    3.3812 H   0  0  0  0  0
   10.4885    2.0941    1.2841 H   0  0  0  0  0
    9.6725    3.2358    2.3572 H   0  0  0  0  0
    8.9151    2.8425    0.8080 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  2  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 13  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 30  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 31  1  0  0  0
 20 21  1  0  0  0
 21 32  1  0  0  0
 21 33  1  0  0  0
 21 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2178045

>  <PubChem CID>
71459028

>  <Formula>
C14H13Cl2NO2S2

>  <Molecular Weight>
362.283000

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

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC=C1SCC(=NO)C2=C(SC(=C2)Cl)Cl)OC

>  <Isomeric SMILES>
CC1=C(C=CC=C1SC/C(=N\O)/C2=C(SC(=C2)Cl)Cl)OC

>  <InChI Std. ID>
InChI=1S/C14H13Cl2NO2S2/c1-8-11(19-2)4-3-5-12(8)20-7-10(17-18)9-6-13(15)21-14(9)16/h3-6,18H,7H2,1-2H3/b17-10+

>  <InChI Key>
CAGFLVNJNCAPFI-LICLKQGHSA-N

