9970764
  -OEChem-03302210012D

 38 40  0     1  0  0  0  0  0999 V2000
    3.7230   -0.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447    2.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0559   -0.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1318   -2.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551    1.1456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5777    0.1706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4786   -0.2633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3648    1.2321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9786    1.9274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3796    0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9786    1.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6021    1.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146   -1.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0647   -0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929   -1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930   -1.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5770    1.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    0.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6147   -0.6786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916   -0.7638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936    1.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625    1.9968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5372    2.1964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407    2.5318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    2.4086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    2.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    1.7707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619   -1.9832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5480   -1.4252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258   -2.1906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940    3.3406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7150    0.7636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1815    1.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4391    1.9725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844   -3.3406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
 10  2  1  1  0  0  0
  2 34  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5 19  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  1  0  0  0
  7  8  1  0  0  0  0
  7 22  1  6  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  1  0  0  0
  9 15  1  0  0  0  0
  9 16  1  1  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 20  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9970764

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
545

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAASIAAAAAAAAABAAAAACAAAAAGgAACAAADRSggAICCAAABgCIAqDSCAAAAAAgAAAACAEAAEgAFBIAAQACUAAFwAAIEQPKzPCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,3<I>a</I><I>R</I>,4<I>S</I>,9<I>a</I><I>S</I>,9<I>b</I><I>R</I>)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3<I>a</I>,4,5,9<I>a</I>,9<I>b</I>-hexahydroazuleno[4,5-b]furan-2,7-dione

> <PUBCHEM_IUPAC_NAME>
(3S,3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,3aR,4S,9aS,9bR)-9-(hydroxymethyl)-3,6-dimethyl-4-oxidanyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6-dimethyl-9-methylol-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,7,9,12-14,16-17H,3,5H2,1-2H3/t7-,9-,12+,13-,14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZHZZKRDEPZMPLJ-WLVQVHLUSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
278.11542367

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18O5

> <PUBCHEM_MOLECULAR_WEIGHT>
278.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)CO)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)C)O

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.11542367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  2  5
6  21  5
7  22  6
8  23  5
9  16  5

$$$$
