20923691
  -OEChem-05062405052D

 52 54  0     0  0  0  0  0  0999 V2000
    3.9304    5.4510    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506    2.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    0.8833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    3.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.8833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -0.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -0.3768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    1.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -0.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3262    4.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140    5.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3317    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    6.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9085    5.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127    6.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826    1.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    2.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495    3.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.8455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672    3.9314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8717    6.5526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8437    4.4163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5251    4.9681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9733    5.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    0.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3531   -0.9832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606    6.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -6.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -6.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 20  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  2  0  0  0  0
  4 25  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  2  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
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  1  0  0  0  0
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  9 10  2  0  0  0  0
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 11 13  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
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 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
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 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
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 21 26  2  0  0  0  0
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 23 28  2  0  0  0  0
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 24 40  1  0  0  0  0
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 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 42  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
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 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20923691

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
629

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIYAAAADA7BniYz9pLIBACqAydydACCDAcntwAc2AGvfsiOZirF87uVMKh21BvY6EfQ0AMOBQAAAgICEAAKAAAEBAQgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21ClN6O4/c1-11-4-5-12(21)8-14(11)23-17(28)10-27-19(22)18(25-26-27)20(29)24-15-9-13(30-2)6-7-16(15)31-3/h4-9H,10,22H2,1-3H3,(H,23,28)(H,24,29)

> <PUBCHEM_IUPAC_INCHIKEY>
QFBLCLSPMDAGET-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
444.1312809

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21ClN6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
444.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)Cl)NC(=O)CN2C(=C(N=N2)C(=O)NC3=C(C=CC(=C3)OC)OC)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)Cl)NC(=O)CN2C(=C(N=N2)C(=O)NC3=C(C=CC(=C3)OC)OC)N

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.1312809

> <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  17  8
15  21  8
17  23  8
18  20  8
18  22  8
20  27  8
21  26  8
22  25  8
23  28  8
25  29  8
26  28  8
27  29  8
6  13  8
6  9  8
9  10  8

$$$$