10949
  -OEChem-04262420272D

 16 16  0     0  0  0  0  0  0999 V2000
    3.4030   -0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10949

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
85

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjgAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAQAAAAAACBAwADEAZIEAAgAAIgJAAAgAkAAKABAAAQAACACAAACAAAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
6-methyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-methyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
6-methyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-amino-6-methyl-s-triazin-2-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
NJYZCEFQAIUHSD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
125.07014524

> <PUBCHEM_MOLECULAR_FORMULA>
C4H7N5

> <PUBCHEM_MOLECULAR_WEIGHT>
125.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=NC(=N1)N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=NC(=N1)N)N

> <PUBCHEM_CACTVS_TPSA>
90.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
125.07014524

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1  6  8
1  7  8
2  6  8
2  8  8
3  7  8
3  8  8

$$$$