3032471
  -OEChem-04272400572D

 23 23  0     0  0  0  0  0  0999 V2000
    4.5981   -2.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  2  0  0  0  0
  4 10  2  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  CHG  2   7   1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
3032471

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
216

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjgABAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAQYAAAAAADBAASDEAbIEAgiAAAAJAAAUAlAAIABAIAIAACACAAACAAAAAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-azido-N-ethyl-6-methylsulfanyl-1,3,5-triazin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
4-azido-N-ethyl-6-(methylthio)-1,3,5-triazin-2-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-azido-<I>N</I>-ethyl-6-methylsulfanyl-1,3,5-triazin-2-amine

> <PUBCHEM_IUPAC_NAME>
4-azido-N-ethyl-6-methylsulfanyl-1,3,5-triazin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azido-N-ethyl-6-methylsulfanyl-1,3,5-triazin-2-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H9N7S/c1-3-8-4-9-5(12-13-7)11-6(10-4)14-2/h3H2,1-2H3,(H,8,9,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
RLPVDPUFQXHSLB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
211.06401449

> <PUBCHEM_MOLECULAR_FORMULA>
C6H9N7S

> <PUBCHEM_MOLECULAR_WEIGHT>
211.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1=NC(=NC(=N1)SC)N=[N+]=[N-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=NC(=NC(=N1)SC)N=[N+]=[N-]

> <PUBCHEM_CACTVS_TPSA>
90.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
211.06401449

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  10  8
3  12  8
4  10  8
4  13  8
5  12  8
5  13  8
6  7  1

$$$$