20521820
  -OEChem-05082402042D

 34 34  0     1  0  0  0  0  0999 V2000
    5.4641   -2.1160    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8840    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    5.4641    0.8840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.3279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -0.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -0.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.0910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.0910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    1.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -3.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -2.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  2  0  0  0  0
  4  9  2  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 12  3  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
20521820

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAQQAAAAAADBAASDEAfIEAgwAAAAJAAAUAlAAIABAIAIAACACAAACAAAAAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cyano-ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-methyl-ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
cyano-ethyl-[4-(ethylamino)-6-(methylthio)-1,3,5-triazin-2-yl]-methylammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
cyano-ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-methylazanium

> <PUBCHEM_IUPAC_NAME>
cyano-ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-methylazanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyano-ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-methyl-azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyano-ethyl-[4-(ethylamino)-6-(methylthio)-s-triazin-2-yl]-methyl-ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H17N6S/c1-5-12-8-13-9(15-10(14-8)17-4)16(3,6-2)7-11/h5-6H2,1-4H3,(H,12,13,14,15)/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
BYELVSABHHWFIM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
253.12354074

> <PUBCHEM_MOLECULAR_FORMULA>
C10H17N6S+

> <PUBCHEM_MOLECULAR_WEIGHT>
253.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1=NC(=NC(=N1)SC)[N+](C)(CC)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=NC(=NC(=N1)SC)[N+](C)(CC)C#N

> <PUBCHEM_CACTVS_TPSA>
99.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
253.12354074

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2  10  3
3  13  8
3  9  8
4  14  8
4  9  8
6  13  8
6  14  8

$$$$