133561663
  -OEChem-04292400412D

 53 55  0     1  0  0  0  0  0999 V2000
    8.2572   -0.8616    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7230   -2.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3840   -0.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4378   -4.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447    0.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1053    1.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669    4.5914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786   -2.7809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3796   -2.3470    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5777   -2.3470    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6021   -1.3721    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3551   -1.3721    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6146   -3.7656    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9786   -0.5903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9786   -0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0647   -3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929   -3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648   -1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5770   -1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6239   -3.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504   -0.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    1.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742    2.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375    2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036    3.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775   -3.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9775   -2.1829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047   -2.9664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596   -1.5101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625   -0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5372   -0.3213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407    0.0142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6792   -2.9852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619   -4.5009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362   -2.1659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0979   -1.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396   -3.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097   -3.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082   -4.5158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916   -0.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114   -5.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514    0.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305   -0.4384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    2.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587    2.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306    1.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558    2.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    4.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    3.4032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0979    5.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 43  1  0  0  0  0
  4 14  1  0  0  0  0
  4 44  1  0  0  0  0
  5 15  1  0  0  0  0
  5 24  1  0  0  0  0
  6 22  2  0  0  0  0
  7 24  2  0  0  0  0
  8 28  1  0  0  0  0
  8 53  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133561663

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
760

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAEAAAAAAAAAAAAAAAAASIAAAAAAAAABgAAAACQAAAAGgIACAAADVeggEICCAAABgCIAiDSCAAAAAAgAAAICAEAA0gAFBIBIQACUAAFwAAIMYPK6PyOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[6-(chloromethyl)-6,9-dihydroxy-9-methyl-3-methylene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methyl-but-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-hydroxy-2-methyl-2-butenoic acid [6-(chloromethyl)-6,9-dihydroxy-9-methyl-3-methylene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[6-(chloromethyl)-6,9-dihydroxy-9-methyl-3-methylidene-2-oxo-3<I>a</I>,4,5,6<I>a</I>,9<I>a</I>,9<I>b</I>-hexahydroazuleno[4,5-b]furan-4-yl] (<I>E</I>)-4-hydroxy-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_NAME>
[6-(chloromethyl)-6,9-dihydroxy-9-methyl-3-methylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[6-(chloromethyl)-9-methyl-3-methylidene-6,9-bis(oxidanyl)-2-oxidanylidene-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methyl-4-oxidanyl-but-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-4-hydroxy-2-methyl-but-2-enoic acid [6-(chloromethyl)-6,9-dihydroxy-2-keto-9-methyl-3-methylene-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25ClO7/c1-10(5-7-22)17(23)27-13-8-20(26,9-21)12-4-6-19(3,25)15(12)16-14(13)11(2)18(24)28-16/h4-6,12-16,22,25-26H,2,7-9H2,1,3H3/b10-5+

> <PUBCHEM_IUPAC_INCHIKEY>
IXLMITLRFJSJRS-BJMVGYQFSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
412.1288808

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25ClO7

> <PUBCHEM_MOLECULAR_WEIGHT>
412.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCO)C(=O)OC1CC(C2C=CC(C2C3C1C(=C)C(=O)O3)(C)O)(CCl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\CO)/C(=O)OC1CC(C2C=CC(C2C3C1C(=C)C(=O)O3)(C)O)(CCl)O

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.1288808

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  17  3
13  19  3
11  2  3
12  3  3
14  4  3
15  5  3
9  14  3

$$$$
