190507
  -OEChem-04252400472D

 29 29  0     0  0  0  0  0  0999 V2000
    5.4641   -1.0600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    1.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    2.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  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
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
190507

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
183

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgYBAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHQQQAAAAAADBABSDEAbIEAggAAAAJAAAUAlAAIABAIAIAACACAAACAAAAAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(difluoromethylsulfanyl)-N2,N4-diethyl-1,3,5-triazine-2,4-diamine

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(difluoromethylsulfanyl)-2-<I>N</I>,4-<I>N</I>-diethyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
6-(difluoromethylsulfanyl)-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[bis(fluoranyl)methylsulfanyl]-N2,N4-diethyl-1,3,5-triazine-2,4-diamine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H13F2N5S/c1-3-11-6-13-7(12-4-2)15-8(14-6)16-5(9)10/h5H,3-4H2,1-2H3,(H2,11,12,13,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
DFKDJMGCLPVSIK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.3

> <PUBCHEM_EXACT_MASS>
249.08597293

> <PUBCHEM_MOLECULAR_FORMULA>
C8H13F2N5S

> <PUBCHEM_MOLECULAR_WEIGHT>
249.29

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

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

> <PUBCHEM_CACTVS_TPSA>
88

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.08597293

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  11  8
6  12  8
7  12  8
7  15  8
8  11  8
8  15  8

$$$$