2839484
  -OEChem-05181318212D

 33 34  0     0  0  0  0  0  0999 V2000
    6.3301   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 33  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 32  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
2839484

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAEAAAADQyBmAAyAIAQQACJAqRSQwACAAAkAAAoiAGAAMgIIDqIlRCAIQAggAAIiYcYiMCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1-acetyl-2-oxo-propyl)-3-nitro-naphthalene-1,2-dione

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2,4-dioxopentan-3-yl)-3-nitronaphthalene-1,2-dione

> <PUBCHEM_IUPAC_NAME>
4-(2,4-dioxopentan-3-yl)-3-nitronaphthalene-1,2-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2,4-bis(oxidanylidene)pentan-3-yl]-3-nitro-naphthalene-1,2-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1-acetyl-2-keto-propyl)-3-nitro-1,2-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H11NO6/c1-7(17)11(8(2)18)12-9-5-3-4-6-10(9)14(19)15(20)13(12)16(21)22/h3-6,11H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WLUZJUPWBWBPEC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
301.058637

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
301.25094

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C(C1=C(C(=O)C(=O)C2=CC=CC=C21)[N+](=O)[O-])C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C(C1=C(C(=O)C(=O)C2=CC=CC=C21)[N+](=O)[O-])C(=O)C

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.058637

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
14

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  17  8
12  18  8
17  19  8
18  20  8
19  20  8

$$$$