70562085
  -OEChem-05092406492D

 52 52  0     0  0  0  0  0  0999 V2000
    4.0010    1.0369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.6939    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   10.6939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   10.6939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.6939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.1939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.1939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   10.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   10.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    3.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    3.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    3.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    3.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    4.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    4.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   11.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   11.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    9.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    9.8839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9091   10.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   10.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    9.8839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    9.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    7.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.8839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    6.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 19  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  1  0  0  0  0
  8 24  1  0  0  0  0
  8 39  1  0  0  0  0
  9 21  1  0  0  0  0
  9 25  1  0  0  0  0
  9 40  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  2  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70562085

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
264

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzwABgAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAB4AAAHAQQAAAAAADBAASDEAbIEAggAAAAJAAAUAlAAIABAIAIAACACAAACAAAAAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N2,N4-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N2,N4-dimethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N2,N4-diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine;N2,N4-dimethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>N</I>,4-<I>N</I>-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;2-<I>N</I>,4-<I>N</I>-dimethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;2-N,4-N-dimethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N2,N4-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N2,N4-dimethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethyl-[4-(ethylamino)-6-(methylthio)-s-triazin-2-yl]amine;methyl-[4-(methylamino)-6-(methylthio)-s-triazin-2-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H15N5S.C6H11N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3;1-7-4-9-5(8-2)11-6(10-4)12-3/h4-5H2,1-3H3,(H2,9,10,11,12,13);1-3H3,(H2,7,8,9,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
GTHSPYOVHIWJFC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
398.17833322

> <PUBCHEM_MOLECULAR_FORMULA>
C14H26N10S2

> <PUBCHEM_MOLECULAR_WEIGHT>
398.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1=NC(=NC(=N1)SC)NCC.CNC1=NC(=NC(=N1)SC)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=NC(=NC(=N1)SC)NCC.CNC1=NC(=NC(=N1)SC)NC

> <PUBCHEM_CACTVS_TPSA>
176

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.17833322

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  8
10  21  8
11  21  8
11  22  8
12  20  8
12  22  8
5  15  8
5  16  8
6  16  8
6  19  8
7  15  8
7  19  8

$$$$