20923692
  -OEChem-04232420352D

 53 55  0     0  0  0  0  0  0999 V2000
    7.0950    6.3510    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
20923692

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
646

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIYAAAACA7BliYz9pLIBACqASdydACCDAcnt0Ac2AGvf8iOZivF87uVMKh21BvY6EfwUAMAAUAAAgIAGAACgAAEBAAwAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-amino-1-[2-(3-chloro-4-methoxy-anilino)-2-oxo-ethyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-amino-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-4-triazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-amino-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-<I>N</I>-(2,5-dimethoxyphenyl)triazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-amino-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-amino-1-[2-(3-chloro-4-methoxy-anilino)-2-keto-ethyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21ClN6O5/c1-30-12-5-7-16(32-3)14(9-12)24-20(29)18-19(22)27(26-25-18)10-17(28)23-11-4-6-15(31-2)13(21)8-11/h4-9H,10,22H2,1-3H3,(H,23,28)(H,24,29)

> <PUBCHEM_IUPAC_INCHIKEY>
HAQNSELYVCQTBF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
460.1261955

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21ClN6O5

> <PUBCHEM_MOLECULAR_WEIGHT>
460.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)OC)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC(=C(C=C3)OC)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)OC)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC(=C(C=C3)OC)Cl)N

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.1261955

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  11  8
11  15  8
14  15  8
16  20  8
16  21  8
19  24  8
19  25  8
20  23  8
21  22  8
22  26  8
23  26  8
24  28  8
25  29  8
27  28  8
27  29  8
7  10  8
7  14  8

$$$$