14163574
  -OEChem-03302210002D

 37 39  0     1  0  0  0  0  0999 V2000
    3.7230    0.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0559    0.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1318   -2.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551    1.7710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5777    0.7961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4786    0.3622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3648    1.8576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9786    2.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3796    0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9786    2.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146   -0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6021    1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    0.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0647    0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930   -1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5770    1.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    2.5522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6147   -0.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916   -0.1383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936    2.3833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166    3.1573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    2.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5372    2.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407    3.1573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    3.0340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    3.2468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    2.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619   -1.3578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5480   -0.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258   -1.5652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7150    1.3891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1815    2.1315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4391    2.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844   -2.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  1  0  0  0
  6  7  1  0  0  0  0
  6 21  1  6  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  1  0  0  0
  8 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14163574

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAASIAAAAAAAAABAAAAACAAAAAGgAACAAADRSggAICCAAABgCIAqDSCAAAAAAgAAAACAEAAEgAFBIAAQACUAAEwAAIEQPKzPCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,8,10,13-14,16H,3-4,6H2,1-2H3/t8-,10-,13-,14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SNIFBMIPCYBVSS-LMVZTGKYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
262.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
262.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CCC(=C3C(C2OC1=O)C(=CC3=O)CO)C

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

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.12050905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
5  20  5
6  21  6
7  22  5
8  15  5

$$$$
