107885
  -OEChem-05102416412D

 53 55  0     1  0  0  0  0  0999 V2000
    8.9942   -2.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    0.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7364    2.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0044    2.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.1633    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8602   -2.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.6633    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7702   -0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7783    0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9781    0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -2.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3602   -3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602   -2.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8762    0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342   -0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342   -2.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -2.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8723    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948   -1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287   -0.3491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9748   -1.2417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -0.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3883    0.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9918    0.9672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377    0.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8233   -3.3393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6702   -3.5662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972   -2.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602   -2.7833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4802   -2.1633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602   -1.5433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414   -3.3179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924   -0.8304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -3.1639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -3.1608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928   -1.7143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -1.7174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7125    0.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -3.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -3.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7340    3.0293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -1.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -1.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -3.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 45  1  0  0  0  0
  3 20  1  0  0  0  0
  3 48  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  2  0  0  0  0
 11 32  1  0  0  0  0
 12 17  2  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107885

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAACRAAAAGgAACAAADUSAmAAyDoAABgCIAiDSCAACCAAgIAAAiAEGCMgMJzKGMRqCeCClwBUIuYeI6PyOwAABCAAIAACAAAIQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c][1]benzopyran-9-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-hydroxy-6,6-dimethyl-3-pentyl-6<I>a</I>,7,8,10<I>a</I>-tetrahydrobenzo[c]chromene-9-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,6-dimethyl-1-oxidanyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amyl-1-hydroxy-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
YOVRGSHRZRJTLZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6.3

> <PUBCHEM_EXACT_MASS>
344.19875937

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
344.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.19875937

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12  17  8
16  19  8
17  18  8
18  19  8
5  8  3
7  11  3
9  12  8
9  16  8

$$$$