73603997
  -OEChem-05032423242D

 64 67  0     1  0  0  0  0  0999 V2000
    5.2401    1.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565    1.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0524   -1.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646    3.0356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6886    1.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7044    3.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229   -2.4681    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8100   -2.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2401   -0.3006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5329   -1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301   -0.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    0.5041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8257   -3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -3.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1864    0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156   -4.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184   -1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5475   -1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1864    1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0524   -0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385   -3.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0524    1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0363    2.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8284    1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9344    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8364    2.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082    4.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591   -1.8514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037   -2.4394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292   -1.7119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1593   -0.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338   -1.0569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -2.0884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037   -2.8160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    1.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -3.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -4.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681   -4.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -4.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259   -0.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601   -0.7475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214   -1.6133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843   -1.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -0.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524   -0.8938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575   -1.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381   -1.8422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375   -1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    0.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642   -0.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -4.4878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407   -3.5076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4553   -0.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    1.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5893   -1.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320    3.6934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3282    4.0468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7106    4.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0882    4.0516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 59  1  0  0  0  0
  3 23  1  0  0  0  0
  3 60  1  0  0  0  0
  4 28  2  0  0  0  0
  5 29  2  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  1  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 22  1  1  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  2  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  2  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 25  2  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 27  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 30 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73603997

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
828

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAEiBAAAAGgAACAAADxSgmAIyBoAABgCIAqBSAAICCAAkIAAAiAFGCMgNNzaGNR6CeWCl4BULuYfL7PzP4AADCAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S)-3-[2-(2,2-dimethyl-6-methylene-cyclohexyl)ethyl]-4-hydroxy-2-(hydroxymethyl)-7-methoxy-3-methyl-2H-benzo[g]benzofuran-6,9-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S)-3-[2-(2,2-dimethyl-6-methylenecyclohexyl)ethyl]-4-hydroxy-2-(hydroxymethyl)-7-methoxy-3-methyl-2H-benzo[g]benzofuran-6,9-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>)-3-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-4-hydroxy-2-(hydroxymethyl)-7-methoxy-3-methyl-2<I>H</I>-benzo[g][1]benzofuran-6,9-dione

> <PUBCHEM_IUPAC_NAME>
(2S,3S)-3-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-4-hydroxy-2-(hydroxymethyl)-7-methoxy-3-methyl-2H-benzo[g][1]benzofuran-6,9-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S)-3-[2-(2,2-dimethyl-6-methylidene-cyclohexyl)ethyl]-2-(hydroxymethyl)-7-methoxy-3-methyl-4-oxidanyl-2H-benzo[g][1]benzofuran-6,9-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S)-3-[2-(2,2-dimethyl-6-methylene-cyclohexyl)ethyl]-4-hydroxy-7-methoxy-3-methyl-2-methylol-2H-benzo[g]benzofuran-6,9-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H32O6/c1-14-7-6-9-25(2,3)16(14)8-10-26(4)20(13-27)32-24-21-15(11-18(29)22(24)26)23(30)19(31-5)12-17(21)28/h11-12,16,20,27,29H,1,6-10,13H2,2-5H3/t16?,20-,26-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FOTKGFOGIIZYTA-FVKAXFGDSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
440.21988874

> <PUBCHEM_MOLECULAR_FORMULA>
C26H32O6

> <PUBCHEM_MOLECULAR_WEIGHT>
440.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCCC(=C)C1CCC2(C(OC3=C4C(=CC(=C32)O)C(=O)C(=CC4=O)OC)CO)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]1([C@H](OC2=C3C(=CC(=C21)O)C(=O)C(=CC3=O)OC)CO)CCC4C(=C)CCCC4(C)C

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.21988874

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
13  22  5
16  21  8
16  23  8
21  25  8
23  27  8
25  26  8
26  27  8
7  10  3
9  20  5

$$$$