6440397
  -OEChem-05302104282D

 34 34  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
    7.7331    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3450    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
    2.5369   -3.6550    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
    4.2690   -4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    2.8450    0.0000 C   0  0  2  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
    6.8671    3.8450    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
    5.1350    0.8450    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   -0.1550    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
    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
    7.4040    3.1550    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   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.6550    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   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    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
 10  1  1  1  0  0  0
  1 15  1  0  0  0  0
 11  2  1  6  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 20  1  0  0  0  0
  7 33  1  0  0  0  0
  8 15  2  0  0  0  0
  9 21  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 20  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 22  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6440397

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
458

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwPAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIwDoAABgCIAiDSCAICAAAgIAAIiAFGiMgJNjaCMRaCcAEl4BELuYfDwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxy-butanedioic acid

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-3-hydroxy-succinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SWGKAHCIOQPKFW-JTNORFRNSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
312.04813196

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12O9

> <PUBCHEM_MOLECULAR_WEIGHT>
312.23

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H](C(=O)O)O)C(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
162

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.04813196

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  1  5
14  17  8
14  19  8
17  20  8
19  22  8
11  2  6
20  21  8
21  22  8

$$$$
