181128
  -OEChem-06062502432D

 47 49  0     1  0  0  0  0  0999 V2000
    3.7230   -2.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447    0.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0268   -4.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1053    1.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036    4.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786   -2.4748    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3796   -2.0409    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5777   -2.0409    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3551   -1.0660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0647   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146   -3.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9786   -0.2842    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5929   -3.6362    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6021   -1.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9786   -0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648   -0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -1.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930   -4.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5770   -0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504   -0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742    2.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375    3.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    2.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775   -2.8399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9775   -1.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047   -2.6603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596   -1.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5765   -3.1112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666   -2.2891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625   -0.2147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2127   -3.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5372   -0.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407    0.3203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -3.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411   -4.7539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9988   -1.2980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7598   -0.2510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450   -4.5835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514    0.4201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305   -0.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6813    2.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    3.5322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277    1.9065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529    4.5835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 40  1  0  0  0  0
  4 18  2  0  0  0  0
  5 22  2  0  0  0  0
  6 24  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  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
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
181128

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
690

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAaIAAAAAAAAABgAAAADQAAAAGgAACAAADRSggAIACAAABgCIAgDSCAAAAAAgAAAAAAEAAEgAFBYAIQACQAAF4AAAMIHK6PyOgAAAAAAAAAAAAAAAAAAAAIAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8-hydroxy-3,6,9-trimethylene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl) 2-(hydroxymethyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(hydroxymethyl)-2-propenoic acid (8-hydroxy-3,6,9-trimethylene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8-hydroxy-3,6,9-trimethylidene-2-oxo-3<I>a</I>,4,5,6<I>a</I>,7,8,9<I>a</I>,9<I>b</I>-octahydroazuleno[4,5-b]furan-4-yl) 2-(hydroxymethyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
(8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl) 2-(hydroxymethyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3,6,9-trimethylidene-8-oxidanyl-2-oxidanylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl) 2-(hydroxymethyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylolacrylic acid (8-hydroxy-2-keto-3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
KHSCYOFDKADJDJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
346.14163842

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22O6

> <PUBCHEM_MOLECULAR_WEIGHT>
346.4

> <PUBCHEM_SMILES>
C=C1CC(C2C(C3C1CC(C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=C1CC(C2C(C3C1CC(C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=C1CC(C2C(C3C1CC(C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.14163842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <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>
9  1  3
10  17  3
13  2  3
14  3  3
7  12  3
8  11  3

$$$$