20923744
  -OEChem-04192403262D

 48 50  0     0  0  0  0  0  0999 V2000
    6.3301   -6.1123    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506    1.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -0.0735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    2.4581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -0.0735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -1.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -1.3335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    0.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452    1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3262    3.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127    5.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140    4.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3317    3.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    5.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    4.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    6.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826    0.2896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    1.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495    2.3933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    4.1159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672    2.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8717    5.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    4.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849   -0.9187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3531   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724    6.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    6.6787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396    5.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.7323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.1492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 21  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 32  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 27  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 25  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 24 38  1  0  0  0  0
 25 28  2  0  0  0  0
 25 41  1  0  0  0  0
 26 28  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20923744

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
574

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIYAAAADA7BniYz9pLIBACqAydydACCDAcntwAc2AGvfsiOZirF87uVMKh01BPY6EeQwAAOCCAAAAIAEAAQQAAABAAgAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19ClN6O3/c1-11-3-6-13(7-4-11)22-16(27)10-26-18(21)17(24-25-26)19(28)23-14-9-12(20)5-8-15(14)29-2/h3-9H,10,21H2,1-2H3,(H,22,27)(H,23,28)

> <PUBCHEM_IUPAC_INCHIKEY>
UOFWIGDHYABKTC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
414.1207162

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19ClN6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
414.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)NC(=O)CN2C(=C(N=N2)C(=O)NC3=C(C=CC(=C3)Cl)OC)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)NC(=O)CN2C(=C(N=N2)C(=O)NC3=C(C=CC(=C3)Cl)OC)N

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.1207162

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
12  13  8
15  19  8
15  20  8
17  21  8
17  24  8
18  22  8
18  23  8
19  22  8
20  23  8
21  25  8
24  26  8
25  28  8
26  28  8
5  12  8
5  8  8
8  9  8
9  13  8

$$$$