67332238
  -OEChem-05142400542D

 41 42  0     0  0  0  0  0  0999 V2000
    6.0010    1.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    1.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    0.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  4 20  1  0  0  0  0
  4 38  1  0  0  0  0
  5 24  1  0  0  0  0
  5 39  1  0  0  0  0
  6 19  2  0  0  0  0
  7 25  1  0  0  0  0
  7 40  1  0  0  0  0
  8 27  1  0  0  0  0
  8 41  1  0  0  0  0
  9 28  3  0  0  0  0
 10 29  3  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 23  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 34  1  0  0  0  0
 22 26  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67332238

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
900

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQACAAADASF2ACwBoAAAgqYBqBSAHBiAAAkIBAIiAEGiMgJpjKCFRKAcQEkwBEJmY+KzLDOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-2-[(E)-2-cyano-2-(3,4-dihydroxyphenyl)vinyl]sulfonyl-4-(3,4-dihydroxyphenyl)-4-oxo-but-2-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-[(E)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-4-(3,4-dihydroxyphenyl)-4-oxo-2-butenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-2-[(<I>E</I>)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-4-(3,4-dihydroxyphenyl)-4-oxobut-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
(E)-2-[(E)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-4-(3,4-dihydroxyphenyl)-4-oxobut-2-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-4-[3,4-bis(oxidanyl)phenyl]-2-[(E)-2-[3,4-bis(oxidanyl)phenyl]-2-cyano-ethenyl]sulfonyl-4-oxidanylidene-but-2-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-[(E)-2-cyano-2-(3,4-dihydroxyphenyl)vinyl]sulfonyl-4-(3,4-dihydroxyphenyl)-4-keto-but-2-enenitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H12N2O7S/c20-8-13(11-1-3-15(22)18(25)5-11)10-29(27,28)14(9-21)7-17(24)12-2-4-16(23)19(26)6-12/h1-7,10,22-23,25-26H/b13-10-,14-7+

> <PUBCHEM_IUPAC_INCHIKEY>
ADWZANWUEYSUAU-GYPMENPKSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
412.03652190

> <PUBCHEM_MOLECULAR_FORMULA>
C19H12N2O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
412.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C(=O)C=C(C#N)S(=O)(=O)C=C(C#N)C2=CC(=C(C=C2)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C(=O)/C=C(\C#N)/S(=O)(=O)/C=C(/C#N)\C2=CC(=C(C=C2)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
188

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.03652190

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
11  16  8
11  17  8
15  21  8
15  22  8
16  20  8
17  23  8
20  24  8
21  25  8
22  26  8
23  24  8
25  27  8
26  27  8

$$$$