4659569
  -OEChem-05211321182D

 31 32  0     0  0  0  0  0  0999 V2000
    6.8671    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4030    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
4659569

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAECAAADAyBmAAyxoAQQgCJAqRSQwCCAAAkIgAoiAEH7MoLJjKSlZOAcQFmwFkJ2Yee3PHOYAABQgAAUADAAAKEAACgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone

> <PUBCHEM_IUPAC_NAME>
(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-methylphenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MIQPIUSUKVNLNT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
273.063722

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
273.24084

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
273.063722

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
65

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  17  8
13  17  8
14  18  8
14  19  8
15  18  8
16  19  8
7  10  8
7  11  8
8  15  8
8  16  8

$$$$