6954
 OpenBabel05082101102D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.5981    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0950    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  6   2  -1   3  -1   6  -1   8   1   9   1  10   1
M  END
>  <PUBCHEM_COMPOUND_CID>
6954

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
292

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBjOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAECAAACAyBkAAwxoAQQgCBACRCQwCCAAAgIgAgiAAFbIoKJiKS0dOAcABkwFEI2AewQAAAAEAAAAQAEAAAgAAACAAgAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
picric acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2,4,6-trinitrophenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,4,6-trinitrophenol

>  <PUBCHEM_IUPAC_NAME>
2,4,6-trinitrophenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4,6-trinitrophenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
picric acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H

>  <PUBCHEM_IUPAC_INCHIKEY>
OXNIZHLAWKMVMX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.9

>  <PUBCHEM_EXACT_MASS>
228.997099

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H3N3O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
229.1

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

>  <PUBCHEM_CACTVS_TPSA>
158

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.997099

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
11  13  8
11  15  8
12  13  8
12  16  8
14  15  8
14  16  8

$$$$
