46157
  -OEChem-05112407192D

 39 38  0     0  0  0  0  0  0999 V2000
    5.4641    0.5000    0.0000 Ba  0  2  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7942    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 17 29  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 30  1  0  0  0  0
 21 25  1  0  0  0  0
 21 31  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 28 36  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 29 39  1  0  0  0  0
M  CHG  8   1   2   2  -1   3  -1   4  -1   5  -1   8  -1   9  -1  12   1
M  CHG  3  13   1  14   1  15   1
M  END
> <PUBCHEM_COMPOUND_CID>
46157

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
245

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvAAAAAAAAAAEAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAEAAAADAyBmAAyxoAQQACBAiRCQwCCAAAgIgAgiAAFbIoKJiKA0dOAMABkwFEIyAewwCAOAEAAQAQIEAAAgACACBAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
barium(2+);2-methyl-4,6-dinitro-phenolate

> <PUBCHEM_IUPAC_CAS_NAME>
barium(2+);2-methyl-4,6-dinitrophenolate

> <PUBCHEM_IUPAC_NAME_MARKUP>
barium(2+);2-methyl-4,6-dinitrophenolate

> <PUBCHEM_IUPAC_NAME>
barium(2+);2-methyl-4,6-dinitrophenolate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
barium(2+);2-methyl-4,6-dinitro-phenolate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
barium(2+);2-methyl-4,6-dinitro-phenolate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C7H6N2O5.Ba/c2*1-4-2-5(8(11)12)3-6(7(4)10)9(13)14;/h2*2-3,10H,1H3;/q;;+2/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
IPTLYQVVKJEQQW-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
531.944940

> <PUBCHEM_MOLECULAR_FORMULA>
C14H10BaN4O10

> <PUBCHEM_MOLECULAR_WEIGHT>
531.58

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].[Ba+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].[Ba+2]

> <PUBCHEM_CACTVS_TPSA>
229

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
531.944940

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  18  8
16  20  8
17  19  8
17  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  26  8
25  27  8

$$$$