
 CHEMBL179161

 39 41  0  0  0  0  0  0  0  0999 V2000
   -0.9948   -3.0661   -1.6143 C   0  0  0  0  0
    0.3629   -2.7753   -1.7807 C   0  0  0  0  0
    1.1339   -2.3102   -0.7063 C   0  0  0  0  0
    0.5183   -2.1251    0.5331 C   0  0  0  0  0
   -0.8383   -2.4091    0.6882 C   0  0  0  0  0
   -1.6004   -2.8826   -0.3737 C   0  0  0  0  0
   -1.3945   -2.2013    1.9172 O   0  0  0  0  0
    2.4969   -2.0393   -0.9617 N   0  0  0  0  0
    3.4668   -1.7074   -0.0354 C   0  0  0  0  0
    3.3324   -1.6698    1.1837 O   0  0  0  0  0
    4.8103   -1.3915   -0.6588 C   0  0  0  0  0
    5.8479   -2.3865   -0.1490 C   0  0  0  0  0
    7.1969   -2.0685   -0.6288 N   0  0  0  0  0
    7.6020   -2.5564   -1.8595 C   0  0  0  0  0
    6.9094   -3.2092   -2.6291 O   0  0  0  0  0
    9.0048   -2.1440   -2.1496 C   0  0  0  0  0
    9.6320   -2.5749   -3.2535 C   0  0  0  0  0
   10.9728   -2.2593   -3.6275 C   0  0  0  0  0
   11.7124   -1.0940   -3.4988 C   0  0  0  0  0
   13.0354   -1.2025   -4.0193 C   0  0  0  0  0
   13.2733   -2.4436   -4.5580 C   0  0  0  0  0
   11.9103   -3.4630   -4.4391 S   0  0  0  0  0
    9.5894   -1.1527   -0.8753 S   0  0  0  0  0
    8.0930   -1.2597    0.0386 C   0  0  0  0  0
    7.8834   -0.4549    1.4830 S   0  0  0  0  0
   -1.5777   -3.4360   -2.4540 H   0  0  0  0  0
    0.8082   -2.9293   -2.7605 H   0  0  0  0  0
    1.0599   -1.7488    1.3946 H   0  0  0  0  0
   -2.6551   -3.1088   -0.2546 H   0  0  0  0  0
   -2.3348   -2.4393    1.8815 H   0  0  0  0  0
    2.7913   -2.1486   -1.9243 H   0  0  0  0  0
    5.0722   -0.3652   -0.3775 H   0  0  0  0  0
    4.7603   -1.4134   -1.7527 H   0  0  0  0  0
    5.5824   -3.3939   -0.4946 H   0  0  0  0  0
    5.8509   -2.4290    0.9453 H   0  0  0  0  0
    9.0945   -3.2546   -3.9153 H   0  0  0  0  0
   11.3297   -0.1841   -3.0528 H   0  0  0  0  0
   13.7693   -0.4059   -4.0040 H   0  0  0  0  0
   14.1819   -2.7998   -5.0241 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 24  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 23  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 21  2  0  0  0
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 21 39  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL179161

>  <PubChem CID>
1636992

>  <Formula>
C17H14N2O3S3

>  <Molecular Weight>
390.490000

>  <IUPAC Name>
N-(3-hydroxyphenyl)-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC(=CC(=C1)O)NC(=O)CCN2C(=O)C(=CC3=CC=CS3)SC2=S

>  <Isomeric SMILES>
C1=CC(=CC(=C1)O)NC(=O)CCN2C(=O)/C(=C/C3=CC=CS3)/SC2=S

>  <InChI Std. ID>
InChI=1S/C17H14N2O3S3/c20-12-4-1-3-11(9-12)18-15(21)6-7-19-16(22)14(25-17(19)23)10-13-5-2-8-24-13/h1-5,8-10,20H,6-7H2,(H,18,21)/b14-10-

>  <InChI Key>
AAMBYTNNYPRBFK-UVTDQMKNSA-N

