54436473
  -OEChem-05092403302D

 41 42  0     0  0  0  0  0  0999 V2000
    6.0010    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -5.5600    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 12  1  0  0  0  0
  1 15  1  0  0  0  0
  4 22  1  0  0  0  0
  4 38  1  0  0  0  0
  5 17  2  0  0  0  0
  6 24  1  0  0  0  0
  6 40  1  0  0  0  0
  7 25  1  0  0  0  0
  7 39  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 13  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  3  0  0  0
 12 28  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  3  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  2  0  0  0  0
 19 33  1  0  0  0  0
 20 25  1  0  0  0  0
 20 34  1  0  0  0  0
 21 26  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  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>
54436473

> <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>
3-[1-cyano-2-(3,4-dihydroxyphenyl)vinyl]sulfonyl-2-(3,4-dihydroxybenzoyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-[1-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-2-[(3,4-dihydroxyphenyl)-oxomethyl]-2-propenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[1-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-2-(3,4-dihydroxybenzoyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
3-[1-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-2-(3,4-dihydroxybenzoyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3,4-bis(oxidanyl)phenyl]carbonyl-3-[2-[3,4-bis(oxidanyl)phenyl]-1-cyano-ethenyl]sulfonyl-prop-2-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[1-cyano-2-(3,4-dihydroxyphenyl)vinyl]sulfonyl-2-protocatechuoyl-acrylonitrile

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

> <PUBCHEM_IUPAC_INCHIKEY>
WLCDRQRWTWZVKV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
412.03652190

> <PUBCHEM_MOLECULAR_FORMULA>
C19H12N2O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
412.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C=C(C#N)S(=O)(=O)C=C(C#N)C(=O)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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  18  8
11  19  8
12  13  1
14  20  8
14  21  8
15  16  1
18  22  8
19  23  8
20  25  8
21  26  8
22  24  8
23  24  8
25  27  8
26  27  8

$$$$