
 CHEMBL2178043

 33 34  0  0  0  0  0  0  0  0999 V2000
    1.1321    0.8678   -0.1201 C   0  0  0  0  0
    2.6002    0.5754    0.0493 C   0  0  0  0  0
    3.1470   -0.7140   -0.1521 C   0  0  0  0  0
    4.5273   -0.9351    0.0658 C   0  0  0  0  0
    5.3458    0.1467    0.4313 C   0  0  0  0  0
    4.8118    1.4206    0.6009 C   0  0  0  0  0
    3.4488    1.6315    0.4179 C   0  0  0  0  0
    5.1694   -2.2892   -0.0901 C   0  0  0  0  0
    2.0833   -2.0611   -0.7001 S   0  0  0  0  0
    2.3621   -1.8937   -2.4980 C   0  0  0  0  0
    1.4666   -2.8757   -3.2369 C   0  0  0  0  0
    1.8261   -4.0940   -3.5446 N   0  0  0  0  0
    3.1363   -4.3801   -3.1471 O   0  0  0  0  0
    0.0770   -2.5590   -3.6016 C   0  0  0  0  0
   -0.4384   -1.3450   -4.0162 C   0  0  0  0  0
   -2.1101   -1.3779   -4.3456 S   0  0  0  0  0
   -2.1853   -3.0265   -4.0020 C   0  0  0  0  0
   -0.9799   -3.5517   -3.6210 C   0  0  0  0  0
   -3.6720   -3.8686   -4.1557 Cl  0  0  0  0  0
    0.3584    0.1510   -4.3193 Cl  0  0  0  0  0
    0.5334    0.2210    0.5292 H   0  0  0  0  0
    0.8308    0.7291   -1.1622 H   0  0  0  0  0
    0.8949    1.9016    0.1539 H   0  0  0  0  0
    6.4127    0.0008    0.5905 H   0  0  0  0  0
    5.4576    2.2481    0.8848 H   0  0  0  0  0
    3.0492    2.6325    0.5673 H   0  0  0  0  0
    4.6404   -3.0409    0.5039 H   0  0  0  0  0
    6.2065   -2.2819    0.2638 H   0  0  0  0  0
    5.1838   -2.5885   -1.1419 H   0  0  0  0  0
    3.4132   -2.0819   -2.7316 H   0  0  0  0  0
    2.1585   -0.8667   -2.7854 H   0  0  0  0  0
    3.2276   -5.3227   -3.3844 H   0  0  0  0  0
   -0.8364   -4.5952   -3.3634 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  8  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  7  2  0  0  0
  6 25  1  0  0  0
  7 26  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 14  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 32  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 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2178043

>  <PubChem CID>
71453659

>  <Formula>
C14H13Cl2NOS2

>  <Molecular Weight>
346.284000

>  <IUPAC Name>
(NZ)-N-[1-(2,5-dichlorothiophen-3-yl)-2-(2,6-dimethylphenyl)sulfanylethylidene]hydroxylamine

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C14H13Cl2NOS2/c1-8-4-3-5-9(2)13(8)19-7-11(17-18)10-6-12(15)20-14(10)16/h3-6,18H,7H2,1-2H3/b17-11+

>  <InChI Key>
RLLAVQUVJNXOLZ-GZTJUZNOSA-N

