16726
  -OEChem-05042419552D

 12 12  0     0  0  0  0  0  0999 V2000
    3.7320    2.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
220

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBDMAAGAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAABgAQIAAAAAAAAAABAALAAAAIAAAAEAAAAAAAAAAAAAAAAACAAAAAAAAAAAAIASAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-bis(chloranyl)-1,3,5-triazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-dichloroisocyanuric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3HCl2N3O3/c4-7-1(9)6-2(10)8(5)3(7)11/h(H,6,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
CEJLBZWIKQJOAT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
196.9394963

> <PUBCHEM_MOLECULAR_FORMULA>
C3HCl2N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
197.96

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1(=O)NC(=O)N(C(=O)N1Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1(=O)NC(=O)N(C(=O)N1Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.9394963

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
6  10  8
6  9  8
7  11  8
7  9  8
8  10  8
8  11  8

$$$$