54680783
  -OEChem-04252413302D

 32 33  0     1  0  0  0  0  0999 V2000
    7.8010   -0.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.0174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8010    0.5035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -1.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    1.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3386    0.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5034    2.0245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762    2.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    2.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9772    0.4711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2009    1.3189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531    1.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -1.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    1.9827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    1.9827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 32  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
  6 19  1  0  0  0  0
  7 12  1  1  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54680783

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
536

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAACAAAAAGgAACAAADRSggAICCAAABgCIAoDSCAAACAAgIAAACAEAAEgIBBYIAAAAUAAE4AAIkYOIzODOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4S)-6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydroisochromene-7-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4S)-6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydro-2-benzopyran-7-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,4<I>S</I>)-6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydroisochromene-7-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(3R,4S)-6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydroisochromene-7-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4S)-3,4,5-trimethyl-6-oxidanyl-8-oxidanylidene-3,4-dihydroisochromene-7-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4S)-6-hydroxy-8-keto-3,4,5-trimethyl-3,4-dihydroisochromene-7-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,14H,1-3H3,(H,16,17)/t5-,7-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CBGDIJWINPWWJW-IYSWYEEDSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
250.08412354

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
250.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@H](OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.08412354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
6  11  6
7  12  5

$$$$