6436015
  -OEChem-05112411012D

 50 51  0     1  0  0  0  0  0999 V2000
    5.3660    2.0973    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321   -0.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -1.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    1.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.4027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3660   -0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320   -0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3602    1.1348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0000   -1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    1.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2282    0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1260    1.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1260   -0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4961    0.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3564    2.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6282    1.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0923    1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8962    1.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7641    0.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6243    2.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8960    1.4468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631   -0.9587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -1.8057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369   -1.5788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8315    0.1616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6285    0.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188    1.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4985    0.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188   -1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9764    2.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3540    2.7548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7364    2.1324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4043    0.6057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6280    1.4535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7802    1.6772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8938    1.7414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7665    0.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2443    2.1305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6219    2.7481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0043    2.1257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  7  2  1  1  0  0  0
  2 25  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  2  0  0  0  0
  5 11  2  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  1  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 22  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 23  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6436015

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
841

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAEAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAACAAAAAGgIAAAAADUaggAICCAAABACIAqDSCAIACAAgIAAICAFAAkhIBBIJIQQCEAAEwAAIoYOIiAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-isochromen-7-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2-benzopyran-7-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(7<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-methyl-6,8-dioxoisochromen-7-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6,8-diketo-7-methyl-isochromen-7-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SWJLTKXURNHVHE-UPWXJBBJSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
390.1234015

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23ClO5

> <PUBCHEM_MOLECULAR_WEIGHT>
390.9

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

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

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.1234015

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
12  20  5
7  2  5

$$$$