7956
 OpenBabel05082101102D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.7320   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7956

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
136

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBDMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAABgAQAAAAAAAAAAABAALAAAAIAAAAEAAAAAAAAAAAAAAAAACAAAAAAAAAAAAIASAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,5-triazinane-2,4,6-trione

>  <PUBCHEM_IUPAC_CAS_NAME>
1,3,5-triazinane-2,4,6-trione

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,3,5-triazinane-2,4,6-trione

>  <PUBCHEM_IUPAC_NAME>
1,3,5-triazinane-2,4,6-trione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3,5-triazinane-2,4,6-trione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
isocyanuric acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)

>  <PUBCHEM_IUPAC_INCHIKEY>
ZFSLODLOARCGLH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.2

>  <PUBCHEM_EXACT_MASS>
129.017441

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H3N3O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
129.07

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1(=O)NC(=O)NC(=O)N1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1(=O)NC(=O)NC(=O)N1

>  <PUBCHEM_CACTVS_TPSA>
87.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
129.017441

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
4  7  8
4  8  8
5  7  8
5  9  8
6  8  8
6  9  8

$$$$
