6475615
  -OEChem-04192423522D

 47 48  0     1  0  0  0  0  0999 V2000
    4.1760    2.1362    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -1.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421   -0.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.3637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1760   -0.8637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0420   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421    0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1702    1.1738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0382    0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3061    0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7062    1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1664    2.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741    0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9023    1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4343    2.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -1.1738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731   -0.9198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469   -1.5398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288   -1.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    1.7909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -2.1738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7060    1.4858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6415    0.2006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4385    0.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3085    0.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7038    1.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7864    2.1761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1640    2.7937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5464    2.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765    0.0437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2143    0.6447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4380    1.4925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902    1.7162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0543    2.1695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4319    2.7871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8143    2.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  6  2  1  6  0  0  0
  2 31  1  0  0  0  0
  7  3  1  1  0  0  0
  3 32  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  1  0  0  0
 16 33  1  0  0  0  0
 17 23  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 22  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6475615

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAEAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAACAAAAAGgIACAAADVaggAICAAAABgCIAqBSAAIACAAgIAAICAFAAkhJFBYBIQAAUAAE4AAJsQOIiAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7S,8R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
(7S,8R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8H-2-benzopyran-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(7<I>S</I>,8<I>R</I>)-5-chloro-3-[(1<I>E</I>,3<I>E</I>,5<I>S</I>)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8<I>H</I>-isochromen-6-one

> <PUBCHEM_IUPAC_NAME>
(7S,8R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7S,8R)-5-chloranyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-7,8-bis(oxidanyl)-8H-isochromen-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7S,8R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23ClO4/c1-5-11(2)8-12(3)6-7-13-9-14-15(10-24-13)17(21)19(4,23)18(22)16(14)20/h6-11,17,21,23H,5H2,1-4H3/b7-6+,12-8+/t11-,17+,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZFOBGKZKFOAYTR-CZYMVTAPSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
350.1284869

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23ClO4

> <PUBCHEM_MOLECULAR_WEIGHT>
350.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(C2=CO1)O)(C)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@@]([C@@H](C2=CO1)O)(C)O)Cl

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.1284869

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
16  21  5
6  2  6
7  3  5

$$$$