16798674
  -OEChem-04232416592D

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    6.3301   -5.6555    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9085    4.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506    2.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    4.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4908    5.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0659    1.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2606    6.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631   -4.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 17  1  0  0  0  0
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  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
16798674

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
614

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIYAAAACA7hliYz9pLIBACqASdydACCDAcntwAc2AGvfsiOZirF87uXOKj01BPY6EeQQAAAACAAAAIAEAAAQAAABAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-amino-N-(5-chloro-2-methoxy-phenyl)-1-[2-(2-ethoxyanilino)-2-oxo-ethyl]triazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-4-triazolecarboxamide

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

> <PUBCHEM_IUPAC_NAME>
5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]triazole-4-carboxamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-amino-N-(5-chloro-2-methoxy-phenyl)-1-[2-keto-2-(o-phenetidino)ethyl]triazole-4-carboxamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
UJRHRXIRFYPACT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
444.1312809

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21ClN6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
444.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=CC=C1NC(=O)CN2C(=C(N=N2)C(=O)NC3=C(C=CC(=C3)Cl)OC)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=CC=C1NC(=O)CN2C(=C(N=N2)C(=O)NC3=C(C=CC(=C3)Cl)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
16  17  8
16  20  8
17  22  8
19  21  8
19  23  8
20  24  8
21  26  8
22  25  8
23  28  8
24  25  8
26  29  8
28  29  8
6  13  8
6  9  8
9  10  8

$$$$