9967285
  -OEChem-04282423462D

 42 43  0     1  0  0  0  0  0999 V2000
    3.7320    0.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785   -1.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785    2.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.7580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.0677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -0.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    1.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -2.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -3.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118   -1.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118    3.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.8615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3 16  1  0  0  0  0
  3 38  1  0  0  0  0
  4 14  2  0  0  0  0
  5 17  1  0  0  0  0
  5 39  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 24  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9967285

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAACAAAkIAAIiAEGCMgIJjaCNRKCcUAk4BEIuYfL6PyOgQABAAAYAAACAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methylpent-3-enyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate

> <PUBCHEM_IUPAC_NAME>
[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S)-1-[5,8-bis(oxidanyl)-1,4-bis(oxidanylidene)naphthalen-2-yl]-4-methyl-pent-3-enyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1S)-1-(5,8-dihydroxy-1,4-diketo-2-naphthyl)-4-methyl-pent-3-enyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3/t15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WNFXUXZJJKTDOZ-HNNXBMFYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
330.11033829

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18O6

> <PUBCHEM_MOLECULAR_WEIGHT>
330.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.11033829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
7  1  6
10  12  8
10  16  8
12  17  8
16  19  8
17  20  8
19  20  8

$$$$
