70527884
  -OEChem-04262421452D

 64 64  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
    7.4651    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.5369    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
    1.4030    2.5369    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
    4.0010    2.0369    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
    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
    7.4651   10.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   10.6939    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
    4.0010    8.6939    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
    6.5991    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    3.2269    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
    5.9791    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.9169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2191    2.5369    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
    0.7830    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.9169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    9.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    9.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    9.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    9.7189    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
    7.7751   10.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   11.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551   11.2308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   11.2308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269   10.1569    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
    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 21  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  3 33  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  5 19  2  0  0  0  0
  5 20  1  0  0  0  0
  6 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  2  0  0  0  0
  8 22  1  0  0  0  0
  8 24  1  0  0  0  0
  8 51  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
  9 52  1  0  0  0  0
 10 24  2  0  0  0  0
 10 25  1  0  0  0  0
 11 25  2  0  0  0  0
 11 29  1  0  0  0  0
 12 24  1  0  0  0  0
 12 29  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 22 26  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70527884

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
324

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7wABgAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAB4AAAHAQQAAAACCjBAASDEAbIEAggAAAAJAAAUAlAAIABAIAIAACACAAACAAAAAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N2,N4-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N2,N4-diisopropyl-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;6-(methylthio)-N2,N4-di(propan-2-yl)-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;6-methylsulfanyl-2-<I>N</I>,4-<I>N</I>-di(propan-2-yl)-1,3,5-triazine-2,4-diamine

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H19N5S.C8H15N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5;1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h6-7H,1-5H3,(H2,11,12,13,14,15);4-5H2,1-3H3,(H2,9,10,11,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
DEKIOXLBNIFKSO-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
454.24093347

> <PUBCHEM_MOLECULAR_FORMULA>
C18H34N10S2

> <PUBCHEM_MOLECULAR_WEIGHT>
454.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1=NC(=NC(=N1)SC)NCC.CC(C)NC1=NC(=NC(=N1)SC)NC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=NC(=NC(=N1)SC)NCC.CC(C)NC1=NC(=NC(=N1)SC)NC(C)C

> <PUBCHEM_CACTVS_TPSA>
176

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.24093347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  24  8
10  25  8
11  25  8
11  29  8
12  24  8
12  29  8
5  19  8
5  20  8
6  20  8
6  21  8
7  19  8
7  21  8

$$$$