2134775
  -OEChem-05062420162D

 49 51  0     0  0  0  0  0  0999 V2000
    6.3301   -6.5168    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506    1.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    5.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -0.4780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    2.0536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -0.4780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -1.7380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452    1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3262    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140    3.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3317    3.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127    4.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    4.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    3.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    6.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826   -0.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    0.6777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495    1.9888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849   -1.3232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3531   -2.3445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    3.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672    2.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -6.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8717    5.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    4.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -7.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.4799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1954    6.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    7.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922    6.8812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  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 24  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
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 27  2  0  0  0  0
 20 35  1  0  0  0  0
 21 25  1  0  0  0  0
 21 38  1  0  0  0  0
 22 26  2  0  0  0  0
 22 39  1  0  0  0  0
 23 28  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  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
 30 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2134775

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIYAAAACA7BliYz9pLIBACqASdydACCDAcntwAc2AGvfsiOZirF87uVMKh01BPY6EewQAAAAGAAAAIAEAAAwAAABAAgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
LISJQYGYHMNTIJ-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=CC=C(C=C1)NC(=O)CN2C(=C(N=N2)C(=O)NC3=C(C=CC(=C3)Cl)OC)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)NC(=O)CN2C(=C(N=N2)C(=O)NC3=C(C=CC(=C3)Cl)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  20  8
18  21  8
18  22  8
19  23  8
20  27  8
21  25  8
22  26  8
23  28  8
24  25  8
24  26  8
27  28  8
6  13  8
6  9  8
9  10  8

$$$$