12876595
  -OEChem-05052411392D

 35 35  0     0  0  0  0  0  0999 V2000
    6.3301   -1.5600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    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
    7.1962    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    0.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    1.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -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 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 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>
12876595

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
165

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAQQAAAACADBAASDEAbIEAggAAAAJAAAUAlAAIABAIAIAACACAAACAAEAAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methylsulfanyl-N2,N4-dipropyl-1,3,5-triazine-2,4-diamine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H19N5S/c1-4-6-11-8-13-9(12-7-5-2)15-10(14-8)16-3/h4-7H2,1-3H3,(H2,11,12,13,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
PKWYTBZCHRTWAL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.6

> <PUBCHEM_EXACT_MASS>
241.13611680

> <PUBCHEM_MOLECULAR_FORMULA>
C10H19N5S

> <PUBCHEM_MOLECULAR_WEIGHT>
241.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC1=NC(=NC(=N1)SC)NCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC1=NC(=NC(=N1)SC)NCCC

> <PUBCHEM_CACTVS_TPSA>
88

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
241.13611680

> <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  11  8
4  12  8
5  12  8
5  15  8
6  11  8
6  15  8

$$$$