53334962
  -OEChem-05052401322D

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    6.9978    5.4510    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.7776    2.7104    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
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    6.3301   -5.1555    0.0000 O   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
    4.5981   -2.1555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1953    3.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -0.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -4.6555    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
    5.5965    4.4330    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
    4.4210    6.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    6.1555    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
    2.4319    5.8419    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
    3.8623    2.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    1.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124    0.2129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -0.5684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -0.9664    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
    3.5787    3.3501    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
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    5.9610    3.9314    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
    4.0565    6.5526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676    6.7219    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
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    1.9303    5.4775    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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  5 22  1  0  0  0  0
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  6 23  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
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  8 18  1  0  0  0  0
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 10 39  1  0  0  0  0
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 13 34  1  0  0  0  0
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 29 45  1  0  0  0  0
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 30 47  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53334962

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIYAAAACA7BliYyxpLIBACqASVyVACCDAQntwAY2AG/fsgOZjrF87uVMahm1BnY6UfQUAMAASAAAgIAEAACQAAEBAAgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22ClN5O5/c1-12-20(21(29)24-16-10-14(30-2)6-8-18(16)32-4)25-26-27(12)11-19(28)23-15-9-13(22)5-7-17(15)31-3/h5-10H,11H2,1-4H3,(H,23,28)(H,24,29)

> <PUBCHEM_IUPAC_INCHIKEY>
GRWMHLIKRNBDEP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
459.1309465

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22ClN5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
459.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N=NN1CC(=O)NC2=C(C=CC(=C2)Cl)OC)C(=O)NC3=C(C=CC(=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N=NN1CC(=O)NC2=C(C=CC(=C2)Cl)OC)C(=O)NC3=C(C=CC(=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
459.1309465

> <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>
11  14  8
12  14  8
18  20  8
18  21  8
19  22  8
19  25  8
20  24  8
21  23  8
22  27  8
23  26  8
24  26  8
25  28  8
27  29  8
28  29  8
7  12  8
7  9  8
9  11  8

$$$$