35167
  -OEChem-04232423382D

 25 25  0     0  0  0  0  0  0999 V2000
    4.5981   -2.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    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
    5.4641    0.5000    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    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -3.0369    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
    5.7741   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
35167

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
135

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjgABgAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAQQAAAAAADBAASDEAbIEAggAAAAJAAAUAlAAIABAIAIAACACAAACAAAAAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-ethyl-4,6-bis(methylsulfanyl)-1,3,5-triazin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-ethyl-4,6-bis(methylthio)-1,3,5-triazin-2-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-ethyl-4,6-bis(methylsulfanyl)-1,3,5-triazin-2-amine

> <PUBCHEM_IUPAC_NAME>
N-ethyl-4,6-bis(methylsulfanyl)-1,3,5-triazin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-ethyl-4,6-bis(methylsulfanyl)-1,3,5-triazin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4,6-bis(methylthio)-s-triazin-2-yl]-ethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H12N4S2/c1-4-8-5-9-6(12-2)11-7(10-5)13-3/h4H2,1-3H3,(H,8,9,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
APNPGKWLOIZQQG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
216.05033875

> <PUBCHEM_MOLECULAR_FORMULA>
C7H12N4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
216.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1=NC(=NC(=N1)SC)SC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=NC(=NC(=N1)SC)SC

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.05033875

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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  11  8
4  8  8
5  10  8
5  8  8
6  10  8
6  11  8

$$$$