274127
  -OEChem-04262402362D

 35 37  0     0  0  0  0  0  0999 V2000
    5.5301    2.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785    3.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    3.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602    2.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981   -2.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -1.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407   -0.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520   -0.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -1.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319    0.3017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.3017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8118    3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484    3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984    1.8508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981   -3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 32  1  0  0  0  0
  3 18  1  0  0  0  0
  3 33  1  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  1  0  0  0  0
  6 35  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 23  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 21  2  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
274127

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
643

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAGgAACAAADASAmAAwDoAABgCIAqDSCAICCAAgIAAIiAFGiMgNJzKGMBqCeCOlwBULuYeI6LyOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3,4,5-trihydroxy-6-oxo-xanthen-9-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3,4,5-trihydroxy-6-oxo-9-xanthenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3,4,5-tris(oxidanyl)-6-oxidanylidene-xanthen-9-yl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3,4,5-trihydroxy-6-keto-xanthen-9-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12O7/c17-10-4-1-8-7(3-6-12(19)20)9-2-5-11(18)14(22)16(9)23-15(8)13(10)21/h1-2,4-5,17,21-22H,3,6H2,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
OCMFSQMNSIPSJS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
316.05830272

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12O7

> <PUBCHEM_MOLECULAR_WEIGHT>
316.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C2=C1C(=C3C=CC(=O)C(=C3O2)O)CCC(=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C2=C1C(=C3C=CC(=O)C(=C3O2)O)CCC(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.05830272

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
1  12  8
1  13  8
10  16  8
12  17  8
13  18  8
15  19  8
16  21  8
17  20  8
18  22  8
19  20  8
21  22  8
8  10  8
8  9  8
9  12  8
9  15  8

$$$$