603744
  -OEChem-05102401122D

 23 23  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
    2.8660    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
    4.5981    1.0000    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
    6.3301    1.0000    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
    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
    6.8671    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6200    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
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
603744

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
133

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjgABAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAQQAAAAAADBAASDEAbIEAggAAAAJAAAUAlAAIABAIAIAACACAAACAAAAAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N2-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N2-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine

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

> <PUBCHEM_IUPAC_NAME>
2-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N2-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H11N5S/c1-3-8-5-9-4(7)10-6(11-5)12-2/h3H2,1-2H3,(H3,7,8,9,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
CMKCJDAIKRRBDY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
185.07351655

> <PUBCHEM_MOLECULAR_FORMULA>
C6H11N5S

> <PUBCHEM_MOLECULAR_WEIGHT>
185.25

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

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

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
185.07351655

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3  10  8
3  8  8
4  11  8
4  8  8
5  10  8
5  11  8

$$$$