4929
 OpenBabel05082101102D

 35 35  0  0  0  0  0  0  0  0999 V2000
    5.4641   -1.5600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.5969    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  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4929

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
182

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAQQAAAACCjBAASDEAbIEAggAAAAJAAAUAlAAIABAIAIAACACAAACAAAAAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
6-(methylthio)-N2,N4-di(propan-2-yl)-1,3,5-triazine-2,4-diamine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
6-methylsulfanyl-2-<I>N</I>,4-<I>N</I>-di(propan-2-yl)-1,3,5-triazine-2,4-diamine

>  <PUBCHEM_IUPAC_NAME>
6-methylsulfanyl-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methylsulfanyl-N2,N4-di(propan-2-yl)-1,3,5-triazine-2,4-diamine

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)

>  <PUBCHEM_IUPAC_INCHIKEY>
AAEVYOVXGOFMJO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.5

>  <PUBCHEM_EXACT_MASS>
241.136117

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H19N5S

>  <PUBCHEM_MOLECULAR_WEIGHT>
241.36

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NC1=NC(=NC(=N1)SC)NC(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NC1=NC(=NC(=N1)SC)NC(C)C

>  <PUBCHEM_CACTVS_TPSA>
88

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
241.136117

>  <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>
4  13  8
4  14  8
5  14  8
5  15  8
6  13  8
6  15  8

$$$$
