10800
 OpenBabel05082101102D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 N   0  3  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
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  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
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
>  <PUBCHEM_COMPOUND_CID>
10800

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
245

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAECAAADAyBmAAyxoAQQgCBAiRCQwCCAAAgIgAgiAAFbIoKJiKS0dOAcABkwFEI2AewwCAOAEAAQAQIEAAAgACACBAgAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-4,6-dinitro-phenol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-4,6-dinitrophenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-4,6-dinitrophenol

>  <PUBCHEM_IUPAC_NAME>
2-methyl-4,6-dinitrophenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-4,6-dinitro-phenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-4,6-dinitro-phenol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZXVONLUNISGICL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.1

>  <PUBCHEM_EXACT_MASS>
198.027671

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H6N2O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.13

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

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

>  <PUBCHEM_CACTVS_TPSA>
112

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.027671

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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  13  8
11  12  8
11  13  8
8  12  8
8  9  8
9  10  8

$$$$
