70580389
  -OEChem-04252412052D

 33 35  0     1  0  0  0  0  0999 V2000
    4.5274    1.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443   -1.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6907   -0.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    0.1622    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7183    1.1133    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3424   -0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    1.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    1.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780   -0.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -0.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941    1.7207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160   -1.1997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724   -0.9443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    1.6795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -0.5017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -1.0335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208    1.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518    0.2872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -1.2099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    1.9374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    0.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720   -1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291   -1.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6512   -1.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  2 33  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70580389

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
302

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBAAAAGgAACAAADRSgmAIwDoAABgCIAiDSCAACCAAgIAAIiAEGCIgMJjKENRqCeCCkwBEIqAeIyPCOoAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5a,6,7,8,9,9a-hexahydrodibenzofuran-2-yl)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(5a,6,7,8,9,9a-hexahydrodibenzofuran-2-yl)acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(5<I>a</I>,6,7,8,9,9<I>a</I>-hexahydrodibenzofuran-2-yl)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(5a,6,7,8,9,9a-hexahydrodibenzofuran-2-yl)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(5a,6,7,8,9,9a-hexahydrodibenzofuran-2-yl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5a,6,7,8,9,9a-hexahydrodibenzofuran-2-yl)acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16O3/c15-14(16)8-9-5-6-13-11(7-9)10-3-1-2-4-12(10)17-13/h5-7,10,12H,1-4,8H2,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
KCGLGYWCWGVZOV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
232.109944368

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
232.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2C(C1)C3=C(O2)C=CC(=C3)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2C(C1)C3=C(O2)C=CC(=C3)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.109944368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
10  11  8
10  12  8
11  13  8
12  14  8
13  15  8
14  15  8
4  6  3
5  7  3

$$$$