72521
  -OEChem-05102408292D

 37 38  0     1  0  0  0  0  0999 V2000
    5.4641   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446   -2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446    2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4779   -2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4779    2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 29  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72521

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
501

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADBSgmAIyBoAAAgCIAqBSAAACAAAkIAAIiAEGCMgINjaCFRKAcUAk4BEImYfL6PSOgQABAAAYAAACAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methyl-pent-3-enyl]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,8-dihydroxy-2-[(1<I>S</I>)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1S)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methyl-pent-3-enyl]-1,4-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NEZONWMXZKDMKF-JTQLQIEISA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
288.09977361

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16O5

> <PUBCHEM_MOLECULAR_WEIGHT>
288.29

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

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

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.09977361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
6  1  5
11  16  8
15  18  8
16  19  8
18  19  8
9  11  8
9  15  8

$$$$