56642840
  -OEChem-05092406472D

 54 56  0     0  0  0  0  0  0999 V2000
    7.5453    2.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453    1.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1350    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8575    6.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9915    4.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0010    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1289    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   10.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   10.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1254    6.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9915    5.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5898    1.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5898    2.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    7.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    8.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   10.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   11.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    7.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871    8.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    8.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4354    6.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5885    6.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8154    5.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3944    5.7315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5 34  1  0  0  0  0
  5 54  1  0  0  0  0
  6 34  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 40  1  0  0  0  0
 10 25  1  0  0  0  0
 10 41  1  0  0  0  0
 11 24  2  0  0  0  0
 11 25  1  0  0  0  0
 12 24  1  0  0  0  0
 12 28  2  0  0  0  0
 13 25  2  0  0  0  0
 13 28  1  0  0  0  0
 14 28  1  0  0  0  0
 14 32  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 26 29  1  0  0  0  0
 26 42  1  0  0  0  0
 27 30  2  0  0  0  0
 27 43  1  0  0  0  0
 29 31  2  0  0  0  0
 29 44  1  0  0  0  0
 30 31  1  0  0  0  0
 30 45  1  0  0  0  0
 31 46  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 33 34  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
56642840

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7+AAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEgB0AAAHgAcCAAADAzBmAcz3ob6VgCpAjTzbwCSCAkhIoAtiIAu7JqdLqLEuZukMCpu2BtO6Cew0BEOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetic acid;N6-methyl-N2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methyleneamino]-N4-phenyl-1,3,5-triazine-2,4,6-triamine

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid;N6-methyl-N2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N4-phenyl-1,3,5-triazine-2,4,6-triamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
acetic acid;6-<I>N</I>-methyl-2-<I>N</I>-[(<I>E</I>)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-<I>N</I>-phenyl-1,3,5-triazine-2,4,6-triamine

> <PUBCHEM_IUPAC_NAME>
acetic acid;6-N-methyl-2-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanoic acid;N6-methyl-N2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N4-phenyl-1,3,5-triazine-2,4,6-triamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid;[4-anilino-6-(methylamino)-s-triazin-2-yl]-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methyleneamino]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N8O4.C2H4O2/c1-19-16-22-17(21-12-5-3-2-4-6-12)24-18(23-16)25-20-9-11-7-14-15(30-10-29-14)8-13(11)26(27)28;1-2(3)4/h2-9H,10H2,1H3,(H3,19,21,22,23,24,25);1H3,(H,3,4)/b20-9+;

> <PUBCHEM_IUPAC_INCHIKEY>
VEYFQCABOUPUJK-NFLPFLSFSA-N

> <PUBCHEM_EXACT_MASS>
468.15058039

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N8O6

> <PUBCHEM_MOLECULAR_WEIGHT>
468.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)O.CNC1=NC(=NC(=N1)NN=CC2=CC3=C(C=C2[N+](=O)[O-])OCO3)NC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O.CNC1=NC(=NC(=N1)N/N=C/C2=CC3=C(C=C2[N+](=O)[O-])OCO3)NC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
189

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.15058039

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  24  8
11  25  8
12  24  8
12  28  8
13  25  8
13  28  8
15  16  8
15  19  8
16  20  8
17  18  8
17  19  8
18  20  8
23  26  8
23  27  8
26  29  8
27  30  8
29  31  8
30  31  8

$$$$