46495079
  -OEChem-04262407372D

 49 52  0     0  0  0  0  0  0999 V2000
    6.9949    4.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.1816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.1816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859    3.9907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1859    5.5295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    5.2507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    1.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    3.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    2.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5661    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5171    0.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768    4.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2603    1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9724    3.1972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1053    0.5286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5131    2.6965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6460    0.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8499    1.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.3203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969    5.8572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    4.8359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.3203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.1672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 18  2  0  0  0  0
  3 27  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 37  1  0  0  0  0
  8 22  2  0  0  0  0
  9 15  2  0  0  0  0
 10 23  2  0  0  0  0
 11 23  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
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 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 19 24  2  0  0  0  0
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 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
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 21 26  1  0  0  0  0
 22 30  1  0  0  0  0
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 25 28  1  0  0  0  0
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 26 29  2  0  0  0  0
 26 39  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
 30 42  1  0  0  0  0
 30 43  1  0  0  0  0
 30 44  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46495079

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB78AAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB9AAAHgAcAAAADAyBngIztpJ6BACrAydydgCSDCQnMAA/mCG2XNqMZvrE+RuUMahkyJPI6WeYyICOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-5-phenyl-triazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-5-phenyl-4-triazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-amino-1,2,5-oxadiazol-3-yl)-<I>N</I>-[(<I>E</I>)-1-(4-methoxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-azanyl-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-5-phenyl-1,2,3-triazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-aminofurazan-3-yl)-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-5-phenyl-triazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N8O3/c1-12(13-8-10-15(30-2)11-9-13)22-24-20(29)16-17(14-6-4-3-5-7-14)28(27-23-16)19-18(21)25-31-26-19/h3-11H,1-2H3,(H2,21,25)(H,24,29)/b22-12+

> <PUBCHEM_IUPAC_INCHIKEY>
WBEJUIIUYNERAB-WSDLNYQXSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
418.15018647

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N8O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NNC(=O)C1=C(N(N=N1)C2=NON=C2N)C3=CC=CC=C3)C4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N\NC(=O)C1=C(N(N=N1)C2=NON=C2N)C3=CC=CC=C3)/C4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.15018647

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  9  8
10  23  8
12  14  8
13  16  8
13  17  8
15  23  8
16  19  8
17  20  8
19  24  8
20  24  8
21  25  8
21  26  8
25  28  8
26  29  8
27  28  8
27  29  8
4  12  8
4  5  8
5  6  8
6  14  8
9  15  8

$$$$