
 AC1LXTED

 37 40  0  0  0  0  0  0  0  0999 V2000
   -1.4584    0.8441    1.3964 C   0  0  0  0  0
   -1.3255   -0.4285    0.8519 C   0  0  0  0  0
   -0.0804   -0.8694    0.3890 C   0  0  0  0  0
    1.0580   -0.0528    0.4741 C   0  0  0  0  0
    0.8948    1.2364    1.0077 C   0  0  0  0  0
   -0.3493    1.6794    1.4690 C   0  0  0  0  0
    2.3418   -0.4973    0.0062 N   0  0  0  0  0
    3.1888    0.3962   -0.6534 C   0  0  0  0  0
    2.9887    1.5772   -0.9122 O   0  0  0  0  0
    4.4507   -0.2833   -1.0598 C   0  0  0  0  0
    5.4300    0.3692   -1.7007 C   0  0  0  0  0
    6.6993   -0.1664   -2.1571 C   0  0  0  0  0
    7.5920   -0.7598   -1.3508 C   0  0  0  0  0
    8.8195   -1.2625   -1.7096 O   0  0  0  0  0
    9.1919   -1.1563   -3.0249 C   0  0  0  0  0
    8.3924   -0.5448   -3.9885 C   0  0  0  0  0
    7.0884    0.0097   -3.5856 C   0  0  0  0  0
    6.3615    0.5824   -4.3889 O   0  0  0  0  0
    8.8246   -0.4621   -5.3144 C   0  0  0  0  0
   10.0603   -0.9990   -5.6595 C   0  0  0  0  0
   10.8687   -1.6129   -4.7049 C   0  0  0  0  0
   10.4312   -1.6907   -3.3807 C   0  0  0  0  0
   10.4509   -0.9041   -6.9617 O   0  0  0  0  0
    4.4067   -1.9367   -0.6245 S   0  0  0  0  0
    2.8466   -1.7820    0.1871 C   0  0  0  0  0
    2.2772   -3.0625    1.1052 S   0  0  0  0  0
   -2.4255    1.1875    1.7544 H   0  0  0  0  0
   -2.1930   -1.0798    0.7758 H   0  0  0  0  0
   -0.0423   -1.8503   -0.0770 H   0  0  0  0  0
    1.7369    1.9186    1.1012 H   0  0  0  0  0
   -0.4468    2.6792    1.8852 H   0  0  0  0  0
    5.2736    1.4153   -1.9718 H   0  0  0  0  0
    7.4415   -0.9111   -0.2885 H   0  0  0  0  0
    8.2061    0.0134   -6.0715 H   0  0  0  0  0
   11.8342   -2.0328   -4.9707 H   0  0  0  0  0
   11.0549   -2.1673   -2.6287 H   0  0  0  0  0
   11.3231   -1.3195   -7.0641 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  7 25  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 24  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 15 22  1  0  0  0
 15 16  2  0  0  0
 16 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 34  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 35  1  0  0  0
 22 36  1  0  0  0
 23 37  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
M  END

>  <Chemical Name>
AC1LXTED

>  <PubChem CID>
1857878

>  <Formula>
C19H11NO4S2

>  <Molecular Weight>
381.420000

>  <IUPAC Name>
(5Z)-5-[(6-hydroxy-4-oxochromen-3-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)N2C(=O)C(=CC3=COC4=C(C3=O)C=C(C=C4)O)SC2=S

>  <Isomeric SMILES>
C1=CC=C(C=C1)N2C(=O)/C(=C/C3=COC4=C(C3=O)C=C(C=C4)O)/SC2=S

>  <InChI Std. ID>
InChI=1S/C19H11NO4S2/c21-13-6-7-15-14(9-13)17(22)11(10-24-15)8-16-18(23)20(19(25)26-16)12-4-2-1-3-5-12/h1-10,21H/b16-8-

>  <InChI Key>
ADTOQDFJFAQTAP-PXNMLYILSA-N

