3032394
 OpenBabel05082101102D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.3301   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 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>
3032394

>  <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>
AAADcYBjOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAECAAADAyBmAAyxoAQQgCBAiRCQwCCAAAgIgAoiAAGfIoIZiKCkJOAcABmwJkI2Aew0CEOAEAAQgAKACAAgACEABQAQAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-3,4-dinitro-phenol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-3,4-dinitrophenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-3,4-dinitrophenol

>  <PUBCHEM_IUPAC_NAME>
2-methyl-3,4-dinitrophenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-3,4-dinitro-phenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-3,4-dinitro-phenol

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

>  <PUBCHEM_IUPAC_INCHIKEY>
IUOFDOCUNLJHFO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
198.027671

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H6N2O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.13

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1[N+](=O)[O-])[N+](=O)[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  12  8
11  13  8
12  13  8
8  11  8
8  9  8
9  10  8

$$$$
