5994065
  -OEChem-05042421192D

 34 35  0     1  0  0  0  0  0999 V2000
    4.3854    0.0523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455   -1.2078    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -3.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   -1.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175   -2.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -4.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -4.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015    3.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -1.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -2.4866    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0194   -2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    0.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -3.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    1.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233    3.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233    4.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925    5.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060    4.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224   -2.1766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -2.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   -3.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    0.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210    1.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884   -4.2966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -5.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    4.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636    5.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430    5.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  2  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  7 16  2  0  0  0  0
  8 20  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  2  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5994065

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
600

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABgAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAAAAABgAAAHgQACAAACCzh0AYwDIMABkiMAKnSmACCCABkIBgIiAGOCMgOJjqENTqGWSCmxhGYqYbLAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(5Z)-5-[(E)-3-(2-furanyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]butanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(5<I>Z</I>)-5-[(<I>E</I>)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11NO6S2/c16-11(17)7-9(13(19)20)15-12(18)10(23-14(15)22)5-1-3-8-4-2-6-21-8/h1-6,9H,7H2,(H,16,17)(H,19,20)/b3-1+,10-5-

> <PUBCHEM_IUPAC_INCHIKEY>
PLHJCQICLZZWLN-MDDLVQQVSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
353.00277942

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11NO6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
353.4

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

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

> <PUBCHEM_CACTVS_TPSA>
165

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.00277942

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  11  3
20  21  8
21  22  8
22  23  8
8  20  8
8  23  8

$$$$