13640687
  -OEChem-09272320522D

 32 34  0     1  0  0  0  0  0999 V2000
    6.8122    0.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711    1.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099   -2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6368   -2.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133    0.8152    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6721    1.7811    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0406    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986    1.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545   -0.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355    2.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015    3.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309    2.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834   -0.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616   -0.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757    1.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028   -1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    0.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7989   -0.6586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390    2.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370    3.7033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298    2.5866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914    3.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3321    2.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022   -1.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235   -1.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2172   -0.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    1.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596   -0.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494   -3.1298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  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 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13640687

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
391

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0QIEAAAAAAACBAAAAGgAADAAADESAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEACIgIJjKAERCAcAAkwAEIiAfKyPCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(8-methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(8-methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(8-methyl-9,10-dioxatricyclo[6.2.2.0<SUP>2,7</SUP>]dodeca-2,4,6,11-tetraen-1-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(8-methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(8-methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(8-methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14O4/c1-13-8-9-14(18-17-13,7-6-12(15)16)11-5-3-2-4-10(11)13/h2-5,8-9H,6-7H2,1H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
ANJQRGGBEZTGOB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
246.08920892

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
246.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12C=CC(C3=CC=CC=C31)(OO2)CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12C=CC(C3=CC=CC=C31)(OO2)CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.08920892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
13  16  8
15  17  8
16  17  8
5  10  3
6  12  3
7  13  8
7  8  8
8  15  8

$$$$