6124299
 OpenBabel05082101102D

 33 33  0  0  1  0  0  0  0  0999 V2000
    6.0010    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    2.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    2.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 13  1  0  0  0  0
  3 31  1  0  0  0  0
  4 12  2  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6 20  1  0  0  0  0
  6 33  1  0  0  0  0
  7 13  2  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6124299

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
430

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwPAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIwDoAABgCIAiDSCAICAAAgIAAIiAFGiMgJJjaCMRaCcAEl4BELuYfDwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxybutanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]butanedioic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>E</I>)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxybutanedioic acid

>  <PUBCHEM_IUPAC_NAME>
2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxybutanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxybutanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxysuccinic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+

>  <PUBCHEM_IUPAC_INCHIKEY>
PMKQSEYPLQIEAY-DUXPYHPUSA-N

>  <PUBCHEM_XLOGP3_AA>
0.6

>  <PUBCHEM_EXACT_MASS>
296.053217

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H12O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
296.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C=CC(=O)OC(CC(=O)O)C(=O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1/C=C/C(=O)OC(CC(=O)O)C(=O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
141

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.053217

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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  15  8
11  17  8
15  19  8
17  21  8
19  20  8
20  21  8
9  10  3

$$$$
