5318520
  -OEChem-04292400342D

 48 49  0     1  0  0  0  0  0999 V2000
    4.5981    0.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446   -1.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446    2.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.7580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.0677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -0.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.3246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.3246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    1.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -3.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -3.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -2.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4779   -1.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4779    3.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 47  1  0  0  0  0
  5 19  1  0  0  0  0
  5 48  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 15 20  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 31  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 40  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318520

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
641

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADRSgmAIyDoAABgCIAqDSCAACAAAkIAAIiAEGCMgIJjaCNRKCcUAk4BEIuYfL6PyOgQABAAAYAAACAAIAADAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylpropanoic 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] 2-methylpropanoate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BVRYLTBIGIAADD-INIZCTEOSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
358.14163842

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22O6

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

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

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

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.14163842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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
11  12  8
11  18  8
12  19  8
18  21  8
19  22  8
21  22  8

$$$$
