7442
  -OEChem-11232504312D

 18 18  0     0  0  0  0  0  0999 V2000
    3.7321   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.9050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  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  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
7442

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
154

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAECAAADAyBmAAyxoAQQgCBAiRCQwCCAAAgIgAoiAAGbIoIJiKCkZOAcABkwBEI2AewwCAOAEAAQAAIAAAAgACAABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-4-nitrophenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-4-nitrophenol

> <PUBCHEM_IUPAC_NAME>
2-methyl-4-nitrophenol

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H7NO3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KDQPMQNHVQVVMR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.2

> <PUBCHEM_EXACT_MASS>
153.042593085

> <PUBCHEM_MOLECULAR_FORMULA>
C7H7NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
153.14

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

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

> <PUBCHEM_CACTVS_TPSA>
66.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
153.042593085

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
