
 MLS000703412

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.9405    0.1815    0.6228 C   0  0  0  0  0
    3.6931   -0.4999   -0.4160 N   0  0  0  0  0
    4.8362    0.2526   -0.9641 C   0  0  0  0  0
    5.4528   -0.5822   -2.0870 C   0  0  0  0  0
    5.2517   -2.3108   -1.5532 S   0  0  0  0  0
    3.8356   -1.8790   -0.5619 C   0  0  0  0  0
    3.1041   -2.9131   -0.1052 C   0  0  0  0  0
    1.8759   -2.8753    0.6620 C   0  0  0  0  0
    1.2139   -3.9139    1.1964 C   0  0  0  0  0
    1.5595   -5.3642    1.1592 C   0  0  0  0  0
    2.5344   -5.8398    0.5949 O   0  0  0  0  0
    0.6211   -6.1037    1.8589 N   0  0  0  0  0
   -0.3941   -5.4073    2.4723 C   0  0  0  0  0
   -1.6278   -6.0075    3.4212 S   0  0  0  0  0
   -0.2460   -3.6970    2.1004 S   0  0  0  0  0
    0.8395   -7.5437    1.9874 C   0  0  0  0  0
    1.7540   -7.8070    3.1693 C   0  0  0  0  0
    2.1626   -6.9934    3.9831 O   0  0  0  0  0
    2.0846   -9.1103    3.2815 O   0  0  0  0  0
    1.8718    0.1702    0.3899 H   0  0  0  0  0
    3.2307    1.2358    0.7003 H   0  0  0  0  0
    3.1120   -0.2758    1.6027 H   0  0  0  0  0
    5.5752    0.4265   -0.1711 H   0  0  0  0  0
    4.5178    1.2280   -1.3490 H   0  0  0  0  0
    4.8983   -0.4425   -3.0208 H   0  0  0  0  0
    6.5035   -0.3319   -2.2564 H   0  0  0  0  0
    3.4564   -3.9132   -0.3570 H   0  0  0  0  0
    1.4408   -1.8926    0.7986 H   0  0  0  0  0
    1.3210   -7.9240    1.0805 H   0  0  0  0  0
   -0.1059   -8.0690    2.1430 H   0  0  0  0  0
    2.6718   -9.1436    4.0670 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8  9  2  0  0  0
  8 28  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 16 30  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 31  1  0  0  0
M  END

>  <Chemical Name>
MLS000703412

>  <PubChem CID>
1734123

>  <Formula>
C11H12N2O3S3

>  <Molecular Weight>
316.408000

>  <IUPAC Name>
2-[(5Z)-5-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CCSC1=CC=C2C(=O)N(C(=S)S2)CC(=O)O

>  <Isomeric SMILES>
CN\1CCS/C1=C\C=C/2\C(=O)N(C(=S)S2)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C11H12N2O3S3/c1-12-4-5-18-8(12)3-2-7-10(16)13(6-9(14)15)11(17)19-7/h2-3H,4-6H2,1H3,(H,14,15)/b7-2-,8-3-

>  <InChI Key>
AMSAICQWZZDCEM-ZXCOBTLNSA-N

