69379248
  -OEChem-05122403292D

 64 64  0     0  0  0  0  0  0999 V2000
    3.6765    1.0369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.6939    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    4.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    4.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    2.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4086    4.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426    2.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   12.6939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   12.6939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   12.6939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   11.1939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   11.1939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    6.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1406    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   12.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   12.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   12.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   12.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   12.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   12.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    6.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    5.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    4.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445    4.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445    5.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076    3.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4086    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    3.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732    3.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4506    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6776    4.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306    4.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006   11.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976   11.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044   11.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   11.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   13.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   13.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751   12.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   13.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551   13.2308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   13.2308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269   12.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    9.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.8839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    8.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  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 17  1  0  0  0  0
  3 40  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 17  2  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8 23  1  0  0  0  0
  8 25  1  0  0  0  0
  8 54  1  0  0  0  0
  9 24  1  0  0  0  0
  9 26  1  0  0  0  0
  9 55  1  0  0  0  0
 10 25  2  0  0  0  0
 10 26  1  0  0  0  0
 11 26  2  0  0  0  0
 11 29  1  0  0  0  0
 12 25  1  0  0  0  0
 12 29  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 28  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  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>
69379248

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
349

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7wABgAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAB4AAAHAQQAAAADIjBAASDEAbIEAggAAAAJAAAUAlAAIABAIAIAACACAAACAAAAAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H19N5S.C8H15N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5;1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h6H2,1-5H3,(H2,11,12,13,14,15);4-5H2,1-3H3,(H2,9,10,11,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
UVZSSFHEODXDAR-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.CCNC1=NC(=NC(=N1)SC)NC(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=NC(=NC(=N1)SC)NCC.CCNC1=NC(=NC(=N1)SC)NC(C)(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  25  8
10  26  8
11  26  8
11  29  8
12  25  8
12  29  8
4  17  8
4  18  8
5  17  8
5  19  8
7  18  8
7  19  8

$$$$