30479
  -OEChem-05122414232D

 28 28  0     0  0  0  0  0  0999 V2000
    6.3301    0.7780    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -2.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -2.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -0.6660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.8149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 13  2  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
30479

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
316

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoABAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgQYAAAADgiBgACDAAICAAgoAQEwMAAAAABAAAATIAEgAAAAABAAiAAEAAAAAAAAAAAAAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-6-tert-butyl-3-(methylthio)-1,2,4-triazin-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-amino-6-<I>tert</I>-butyl-3-methylsulfanyl-1,2,4-triazin-5-one

> <PUBCHEM_IUPAC_NAME>
4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-6-tert-butyl-3-(methylthio)-1,2,4-triazin-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
FOXFZRUHNHCZPX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
214.08883226

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
214.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=NN=C(N(C1=O)N)SC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=NN=C(N(C1=O)N)SC

> <PUBCHEM_CACTVS_TPSA>
96.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
214.08883226

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  12  8
3  13  8
4  5  8
4  8  8
5  13  8
8  12  8

$$$$