
 MLS001209947

 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.7427    0.8049    4.9764 C   0  0  0  0  0
    0.4133    0.8239    4.1361 O   0  0  0  0  0
    0.7483   -0.3898    3.5943 C   0  0  0  0  0
    0.9047   -0.4369    2.1980 C   0  0  0  0  0
    1.3096   -1.6338    1.5772 C   0  0  0  0  0
    1.5642   -2.7824    2.3314 C   0  0  0  0  0
    1.4295   -2.7438    3.7149 C   0  0  0  0  0
    1.0335   -1.5473    4.3288 C   0  0  0  0  0
    1.0056   -1.5383    5.7713 N   0  0  0  0  0
    0.1389   -2.2371    6.3185 O   0  0  0  0  0
    1.8543   -0.8556    6.3579 O   0  0  0  0  0
    0.7166    0.7664    1.3717 C   0  0  0  0  0
   -0.2932    1.0008    0.5254 C   0  0  0  0  0
   -1.4722    0.1326    0.2341 C   0  0  0  0  0
   -1.7788   -0.8893    0.8238 O   0  0  0  0  0
   -2.1525    0.6401   -0.8385 N   0  0  0  0  0
   -1.6659    1.7542   -1.4409 C   0  0  0  0  0
   -2.1712    2.1379   -2.5586 N   0  0  0  0  0
   -1.7130    3.2665   -3.2708 C   0  0  0  0  0
   -0.3670    3.4063   -3.6432 C   0  0  0  0  0
    0.0694    4.5020   -4.3952 C   0  0  0  0  0
   -0.8451    5.4549   -4.8343 C   0  0  0  0  0
   -2.1952    5.3127   -4.5198 C   0  0  0  0  0
   -2.6245    4.2299   -3.7439 C   0  0  0  0  0
   -4.3179    4.0980   -3.4092 Cl  0  0  0  0  0
   -0.3622    2.4077   -0.4879 S   0  0  0  0  0
   -1.3924   -0.0606    4.7999 H   0  0  0  0  0
   -1.3222    1.7105    4.7700 H   0  0  0  0  0
   -0.4293    0.8412    6.0216 H   0  0  0  0  0
    1.4394   -1.6775    0.4974 H   0  0  0  0  0
    1.8826   -3.6977    1.8376 H   0  0  0  0  0
    1.6504   -3.6301    4.3060 H   0  0  0  0  0
    1.5116    1.5000    1.4873 H   0  0  0  0  0
   -2.9413    0.1508   -1.2308 H   0  0  0  0  0
    0.3627    2.6539   -3.3558 H   0  0  0  0  0
    1.1216    4.6002   -4.6489 H   0  0  0  0  0
   -0.5098    6.2982   -5.4333 H   0  0  0  0  0
   -2.9118    6.0424   -4.8886 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  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 12  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 26  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 26  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 35  1  0  0  0
 21 22  2  0  0  0
 21 36  1  0  0  0
 22 23  1  0  0  0
 22 37  1  0  0  0
 23 24  2  0  0  0
 23 38  1  0  0  0
 24 25  1  0  0  0
M  CHG  2   9   1  11  -1
M  END

>  <Chemical Name>
MLS001209947

>  <PubChem CID>
135411696

>  <Formula>
C17H12ClN3O4S

>  <Molecular Weight>
389.810000

>  <IUPAC Name>
(5Z)-2-(2-chlorophenyl)imino-5-[(2-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=CC=C1[N+](=O)[O-])C=C2C(=O)NC(=NC3=CC=CC=C3Cl)S2

>  <Isomeric SMILES>
COC1=C(C=CC=C1[N+](=O)[O-])/C=C\2/C(=O)NC(=NC3=CC=CC=C3Cl)S2

>  <InChI Std. ID>
InChI=1S/C17H12ClN3O4S/c1-25-15-10(5-4-8-13(15)21(23)24)9-14-16(22)20-17(26-14)19-12-7-3-2-6-11(12)18/h2-9H,1H3,(H,19,20,22)/b14-9-

>  <InChI Key>
AJZSDZUZDNNHMY-ZROIWOOFSA-N

