1549120
 Wcorina  10100417213D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 34 35  0     0  0  0  0  0  0999 V2000
   -0.5927    1.9962   -0.8099 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    4.1161   -1.5969 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -0.7232   -0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261    1.3618   -3.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570    1.0593   -3.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457    1.4546   -1.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326    0.3072   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    0.2891   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853    1.5677   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395   -0.5621   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414   -0.7344   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    2.5295   -1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1336   -1.5482    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645   -1.2960    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511    0.7196   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    1.3109   -2.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5087   -2.2835    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892   -0.0695    1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8486   -2.0392    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3329    0.1588    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2609   -0.8212    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    2.5704   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169    0.8347   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -1.6910    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -2.5198    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775    1.0855   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803    0.5347   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379    1.4657    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886   -3.2341   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664    0.6960    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5786   -2.8002    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6623    1.1047    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3121   -0.6360    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566    1.1901   -4.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  2  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1549120

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
519

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgQACAAADADB2AQyCIMAAgiMAiHSGACCAABgABgIiACIAMgKICKAETCAIAAghgCYiYcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(5Z)-5-[(E)-2-methyl-3-phenyl-prop-2-enylidene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(5Z)-5-[(E)-2-methyl-3-phenyl-prop-2-enylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(5Z)-4-keto-5-[(E)-2-methyl-3-phenyl-prop-2-enylidene]-2-thioxo-thiazolidin-3-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-

> <PUBCHEM_IUPAC_INCHIKEY>
CHNUOJQWGUIOLD-NFZZJPOKSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
319.033685

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13NO3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
319.39862

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC1=CC=CC=C1)C=C2C(=O)N(C(=S)S2)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\C1=CC=CC=C1)/C=C\2/C(=O)N(C(=S)S2)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.033685

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  17  8
14  18  8
17  19  8
18  20  8
19  21  8
20  21  8

$$$$