4432340
 OpenBabel05082101102D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  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 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  7   1  -1   2  -1   3  -1   6  -1   8   1   9   1  10   1
M  END
>  <PUBCHEM_COMPOUND_CID>
4432340

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
292

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBjOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAEAAAACAyBkAAwxoAQQACBACRCQwCCAAAgIgAgiAAFbIoKJiKA0dOAMABkwFEIyAewQAAAAEAAAAQAEAAAgAAACAAgAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4,6-trinitrophenolate

>  <PUBCHEM_IUPAC_CAS_NAME>
2,4,6-trinitrophenolate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,4,6-trinitrophenolate

>  <PUBCHEM_IUPAC_NAME>
2,4,6-trinitrophenolate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4,6-trinitrophenolate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
picrate

>  <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/p-1

>  <PUBCHEM_IUPAC_INCHIKEY>
OXNIZHLAWKMVMX-UHFFFAOYSA-M

>  <PUBCHEM_XLOGP3>
1

>  <PUBCHEM_EXACT_MASS>
227.989274

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H2N3O7-

>  <PUBCHEM_MOLECULAR_WEIGHT>
228.1

>  <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>
161

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
227.989274

>  <PUBCHEM_TOTAL_CHARGE>
-1

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

$$$$
