
 CHEMBL2178010

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.8482   -1.6772   -4.4979 C   0  0  0  0  0
    2.1075   -0.9977   -4.4693 O   0  0  0  0  0
    2.6548   -0.7832   -3.2461 C   0  0  0  0  0
    2.1666   -1.0897   -2.1721 O   0  0  0  0  0
    3.9891   -0.1496   -3.4139 C   0  0  0  0  0
    4.8037   -0.5931   -4.4738 C   0  0  0  0  0
    6.0873   -0.0779   -4.6510 C   0  0  0  0  0
    6.5727    0.8821   -3.7704 C   0  0  0  0  0
    5.7733    1.3312   -2.7170 C   0  0  0  0  0
    4.4782    0.8206   -2.5207 C   0  0  0  0  0
    3.5411    1.5351   -1.1712 S   0  0  0  0  0
    4.0659    0.4048    0.1667 C   0  0  0  0  0
    3.5194    0.9104    1.4997 C   0  0  0  0  0
    4.1911    1.6922    2.2960 N   0  0  0  0  0
    5.4598    2.0118    1.8026 O   0  0  0  0  0
    2.1593    0.5261    1.9317 C   0  0  0  0  0
    1.5782    0.7945    3.1628 C   0  0  0  0  0
   -0.0152    0.2142    3.3260 S   0  0  0  0  0
    0.0175   -0.4174    1.7660 C   0  0  0  0  0
    1.2066   -0.2023    1.1204 C   0  0  0  0  0
   -1.3562   -1.2335    1.1400 Cl  0  0  0  0  0
    2.2270    1.6049    4.5428 Cl  0  0  0  0  0
    0.5297   -2.0610   -3.5246 H   0  0  0  0  0
    0.9340   -2.5193   -5.1905 H   0  0  0  0  0
    0.0909   -0.9875   -4.8814 H   0  0  0  0  0
    4.4447   -1.3521   -5.1660 H   0  0  0  0  0
    6.7069   -0.4273   -5.4739 H   0  0  0  0  0
    7.5726    1.2887   -3.9041 H   0  0  0  0  0
    6.1716    2.0941   -2.0489 H   0  0  0  0  0
    5.1578    0.3464    0.1965 H   0  0  0  0  0
    3.7016   -0.6073   -0.0283 H   0  0  0  0  0
    5.7992    2.6217    2.4859 H   0  0  0  0  0
    1.3801   -0.5433    0.1076 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 10  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
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 16  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 32  1  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2178010

>  <PubChem CID>
9682248

>  <Formula>
C14H11Cl2NO3S2

>  <Molecular Weight>
376.266000

>  <IUPAC Name>
methyl 2-[(2Z)-2-(2,5-dichlorothiophen-3-yl)-2-hydroxyiminoethyl]sulfanylbenzoate

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC(=O)C1=CC=CC=C1SCC(=NO)C2=C(SC(=C2)Cl)Cl

>  <Isomeric SMILES>
COC(=O)C1=CC=CC=C1SC/C(=N\O)/C2=C(SC(=C2)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C14H11Cl2NO3S2/c1-20-14(18)8-4-2-3-5-11(8)21-7-10(17-19)9-6-12(15)22-13(9)16/h2-6,19H,7H2,1H3/b17-10+

>  <InChI Key>
SBAWMQBIRZCVFJ-LICLKQGHSA-N

