40634
  -OEChem-05042405312D

 36 37  0     1  0  0  0  0  0999 V2000
    6.0290   -1.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4384    0.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4317   -1.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.5208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9350    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317   -1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9350   -0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5459    0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    1.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4226    1.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244    1.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936   -1.6967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396   -1.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9698   -1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0583    0.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40634

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
343

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAGgAACAAADESAmAACDoAABgCIAgDQCAICCAAgIAAAiAFECIgNJjKGMB6CeCCkwBELuAfIyPCOwQADAAAYAACCAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-hydroxy-2,5,7,8-tetramethyl-chromane-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5,7,8-tetramethyl-6-oxidanyl-3,4-dihydrochromene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-hydroxy-2,5,7,8-tetramethyl-chroman-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
GLEVLJDDWXEYCO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
250.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
250.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=C(CCC(O2)(C)C(=O)O)C(=C1O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=C(CCC(O2)(C)C(=O)O)C(=C1O)C)C

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.12050905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  14  8
11  13  8
13  14  8
5  12  3
8  10  8
8  9  8
9  11  8

$$$$