57917232
  -OEChem-05102421252D

 19 19  0     0  0  0  0  0  0999 V2000
    2.5369    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  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 13  3  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 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  CHG  4   2  -1   4   1   5   1  13  -1
M  END
> <PUBCHEM_COMPOUND_CID>
57917232

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
252

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAECAAADAyBmAAyxoIQQgCRAiRCQwCCAAAgIgAgiAAFbIoKJiKS0dOAcABkwFEI2AewwCAOAEAAQAQIEAAAgACACBAgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H6N2O3/c1-5-3-6(9-2)4-7(8(5)11)10(12)13/h3-4,11H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
CMKNMFLRURHMGL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
178.03784206

> <PUBCHEM_MOLECULAR_FORMULA>
C8H6N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
178.14

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

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

> <PUBCHEM_CACTVS_TPSA>
70.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.03784206

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

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

$$$$