3884
  -OEChem-05102410532D

 32 33  0     0  0  0  0  0  0999 V2000
    6.3301   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -1.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    1.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    0.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 32  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3884

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
439

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyAIAAAgCIAqBSAAACAAAkIAAIiAEACMgIJjKAFRCAcQAkwAEImYeKzOCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-methylbut-2-enyl)-4-oxidanyl-naphthalene-1,2-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-(3-methylbut-2-enyl)-1,2-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CWPGNVFCJOPXFB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
242.094294304

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14O3

> <PUBCHEM_MOLECULAR_WEIGHT>
242.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.094294304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
12  15  8
13  16  8
15  16  8
5  12  8
5  8  8
8  13  8

$$$$