20923688
  -OEChem-05052418162D

 53 55  0     0  0  0  0  0  0999 V2000
    2.8660   -4.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506    1.8491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    6.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    0.0220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    2.5536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.0220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -0.9290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -1.2380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -0.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452    1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3262    3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3317    3.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140    4.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127    5.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    4.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    5.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -7.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    7.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826    0.3851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    1.1778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495    2.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.6368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849   -0.8232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3531   -1.8445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672    3.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    4.2114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    4.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8717    5.6913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.0538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -7.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -7.6368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -7.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1954    6.6524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    7.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922    7.3812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 29  1  0  0  0  0
  2 21  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 26  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
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  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
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 23 38  1  0  0  0  0
 24 27  1  0  0  0  0
 24 41  1  0  0  0  0
 25 28  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20923688

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAYAAAACAzBlgYz9pLIBACqASdydACCDAcnsgAc2AGvfMiOZirE8buVMKh21BvY6EfwUAMAAUAAAgAAEAACgAAEAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-amino-N-(2,5-dimethoxyphenyl)-1-[2-(4-methoxyanilino)-2-oxo-ethyl]triazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-amino-N-(2,5-dimethoxyphenyl)-1-[2-(4-methoxyanilino)-2-oxoethyl]-4-triazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-amino-<I>N</I>-(2,5-dimethoxyphenyl)-1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-amino-N-(2,5-dimethoxyphenyl)-1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-azanyl-N-(2,5-dimethoxyphenyl)-1-[2-[(4-methoxyphenyl)amino]-2-oxidanylidene-ethyl]-1,2,3-triazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-amino-N-(2,5-dimethoxyphenyl)-1-[2-keto-2-(p-anisidino)ethyl]triazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N6O5/c1-29-13-6-4-12(5-7-13)22-17(27)11-26-19(21)18(24-25-26)20(28)23-15-10-14(30-2)8-9-16(15)31-3/h4-10H,11,21H2,1-3H3,(H,22,27)(H,23,28)

> <PUBCHEM_IUPAC_INCHIKEY>
CCFNVHFUGDJQHK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
426.16516782

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N6O5

> <PUBCHEM_MOLECULAR_WEIGHT>
426.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)NC(=O)CN2C(=C(N=N2)C(=O)NC3=C(C=CC(=C3)OC)OC)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)NC(=O)CN2C(=C(N=N2)C(=O)NC3=C(C=CC(=C3)OC)OC)N

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.16516782

> <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>
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>
10  14  8
13  14  8
15  18  8
15  20  8
18  22  8
19  24  8
19  25  8
20  21  8
21  23  8
22  23  8
24  27  8
25  28  8
26  27  8
26  28  8
6  13  8
6  9  8
9  10  8

$$$$