2826836
  -OEChem-05231300102D

 35 36  0     0  0  0  0  0  0999 V2000
    8.9282    3.0600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    2.0600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9282    2.0600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9400    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.9400    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
    4.5981   -2.4400    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
    4.5981   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    0.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703   -2.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -1.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  2  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  2  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  0  0  0  0
 11 32  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
M  CHG  2   5  -1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
2826836

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
414

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHwAUAAAACAihkBYz0IbYVAChACRCZwCCAAkhAoApiIAIZIqIKCLAmZGMIAhokAJIyCcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N4-methyl-N2-(4-nitrophenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N4-methyl-N2-(4-nitrophenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
4-N-methyl-2-N-(4-nitrophenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N4-methyl-N2-(4-nitrophenyl)-6-[2,2,2-tris(fluoranyl)ethoxy]-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methyl-[4-(4-nitroanilino)-6-(2,2,2-trifluoroethoxy)-s-triazin-2-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H11F3N6O3/c1-16-9-18-10(20-11(19-9)24-6-12(13,14)15)17-7-2-4-8(5-3-7)21(22)23/h2-5H,6H2,1H3,(H2,16,17,18,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
UEXZTHUKFXWLPD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
344.084473

> <PUBCHEM_MOLECULAR_FORMULA>
C12H11F3N6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
344.24935

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=NC(=NC(=N1)NC2=CC=C(C=C2)[N+](=O)[O-])OCC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=NC(=NC(=N1)NC2=CC=C(C=C2)[N+](=O)[O-])OCC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.084473

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  8
10  21  8
13  15  8
13  16  8
15  18  8
16  19  8
17  18  8
17  19  8
8  14  8
8  20  8
9  14  8
9  21  8

$$$$