53440002
  -OEChem-05112401202D

 20 20  0     0  0  0  0  0  0999 V2000
    2.5369    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
53440002

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
180

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAUCAAADAyBmAAyxoBQQgCBAiRCQwCCAAAgIgAgiAAFbIoKJiKS0dOAcABk0FEI2AewwCAOAEAAQAQIEAAAgACACBAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-2-methyl-6-nitro-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-2-methyl-6-nitrophenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-amino-2-methyl-6-nitrophenol

> <PUBCHEM_IUPAC_NAME>
4-amino-2-methyl-6-nitrophenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-2-methyl-6-nitro-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-2-methyl-6-nitro-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8N2O3/c1-4-2-5(8)3-6(7(4)10)9(11)12/h2-3,10H,8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UDLIJCWLNMTQCF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
168.05349212

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
168.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC(=C1O)[N+](=O)[O-])N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC(=C1O)[N+](=O)[O-])N

> <PUBCHEM_CACTVS_TPSA>
92.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.05349212

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
18

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
6  7  8
6  9  8
7  8  8
8  11  8
9  10  8

$$$$