441140
 OpenBabel05082101102D

 41 43  0  0  1  0  0  0  0  0999 V2000
    6.5792    1.3858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3536   -0.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2766   -1.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084   -0.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -4.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    1.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687    3.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -1.0354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6786   -1.5354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6786   -2.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356   -0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4106   -1.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937   -1.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446    0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -3.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4106   -2.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    1.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792    1.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238    2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0654    2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426   -1.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721    4.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -0.9528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680   -2.4278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -3.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861   -1.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832   -1.8168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014   -2.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9475   -2.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117    2.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326   -2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6796   -1.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4526   -0.9985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333    2.5622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838    2.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    1.9298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102    4.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641    4.5736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339    3.7275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8  2  1  6  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  6  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
441140

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
575

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAEAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEgBAAAAGgIAAAAADUaAmCIyBoAABACIAqBSAAICCAAkJEAAiAFGC8gNJzeFNh6COWCl4BUKqQfK7vzuoCAAKAAICABAQABQABAQAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methyl-spiro[benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,5&apos;<I>R</I>)-7-chloro-3&apos;,4,6-trimethoxy-5&apos;-methylspiro[1-benzofuran-2,4&apos;-cyclohex-2-ene]-1&apos;,3-dione

>  <PUBCHEM_IUPAC_NAME>
(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,5'R)-7-chloranyl-3',4,6-trimethoxy-5'-methyl-spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methyl-spiro[coumaran-2,4'-cyclohex-2-ene]-1',3-quinone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
DDUHZTYCFQRHIY-RBHXEPJQSA-N

>  <PUBCHEM_XLOGP3>
2.2

>  <PUBCHEM_EXACT_MASS>
352.071366

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H17ClO6

>  <PUBCHEM_MOLECULAR_WEIGHT>
352.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC(=O)C=C([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC

>  <PUBCHEM_CACTVS_TPSA>
71.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.071366

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
14  15  8
14  18  8
15  19  8
18  20  8
19  21  8
8  2  6
20  21  8
9  13  5

$$$$
