20923743
  -OEChem-04262404312D

 49 51  0     0  0  0  0  0  0999 V2000
    6.3301   -6.4646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506    1.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0950    5.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -0.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    2.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -0.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -1.3768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -1.6858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3262    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3317    3.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    4.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    4.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127    4.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6883    6.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826   -0.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    0.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495    2.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    3.7636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849   -1.2709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3531   -2.2922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672    2.6224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -6.2745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    4.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606    5.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -7.0846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.2745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2547    6.7167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4361    7.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219    6.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 19  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 23  1  0  0  0  0
  5 30  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
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 33  1  0  0  0  0
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  8 17  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 37  1  0  0  0  0
 11 38  1  0  0  0  0
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 17 19  2  0  0  0  0
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 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
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 21 36  1  0  0  0  0
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 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
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 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 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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M  END
> <PUBCHEM_COMPOUND_CID>
20923743

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIYAAAACA7BliYz9pLIBACqASdydACCDAcntwAc2AGvfsiOZirF87uVMKh21BvY6EeQUAMAACAAAgIAEAAAQAAEBAAgAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-azanyl-N-(5-chloranyl-2-methoxy-phenyl)-1-[2-[(3-methoxyphenyl)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-(m-anisidino)ethyl]triazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19ClN6O4/c1-29-13-5-3-4-12(9-13)22-16(27)10-26-18(21)17(24-25-26)19(28)23-14-8-11(20)6-7-15(14)30-2/h3-9H,10,21H2,1-2H3,(H,22,27)(H,23,28)

> <PUBCHEM_IUPAC_INCHIKEY>
SXTGYVZLMCZMQO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
430.1156308

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19ClN6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
430.8

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

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

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.1156308

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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
17  19  8
17  21  8
18  20  8
18  22  8
19  24  8
20  23  8
21  25  8
22  26  8
23  27  8
24  28  8
25  28  8
26  27  8
6  13  8
6  9  8
9  10  8

$$$$