20923765
  -OEChem-04182419072D

 48 50  0     0  0  0  0  0  0999 V2000
    5.9720    6.1123    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166    1.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -0.0735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -0.0735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990    2.4581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211   -1.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902   -1.3335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    0.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922    3.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977    3.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7800    4.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7910    4.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733    5.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3788    5.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8486    0.2896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9319    1.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2156    2.3933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.3023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -5.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510   -0.9187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.7323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333    2.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3966    4.1159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -5.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -5.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744    4.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7377    5.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 17  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  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 16  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  2  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  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
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  1  0  0  0  0
 23 40  1  0  0  0  0
 24 27  2  0  0  0  0
 24 41  1  0  0  0  0
 25 29  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 27 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>
20923765

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIYAAAACA7hliYz9pLIBACqASdydACCDAcntwAc2AGvfsiOZirF87uXOKj01BPY6EeQQAAAAABAAAAAEAAAAIAAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-amino-1-[2-(4-chloroanilino)-2-oxo-ethyl]-N-(2-ethoxyphenyl)triazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-amino-1-[2-(4-chloroanilino)-2-oxoethyl]-N-(2-ethoxyphenyl)-4-triazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-amino-1-[2-(4-chloroanilino)-2-oxoethyl]-<I>N</I>-(2-ethoxyphenyl)triazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-amino-1-[2-(4-chloroanilino)-2-oxoethyl]-N-(2-ethoxyphenyl)triazole-4-carboxamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-amino-1-[2-(4-chloroanilino)-2-keto-ethyl]-N-o-phenetyl-triazole-4-carboxamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
AGKQPARWVNMNFO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
414.1207162

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19ClN6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
414.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=CC=C1NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC=C(C=C3)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=CC=C1NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC=C(C=C3)Cl)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
14  17  8
14  19  8
17  20  8
18  23  8
18  24  8
19  21  8
20  22  8
21  22  8
23  26  8
24  27  8
26  28  8
27  28  8
5  12  8
5  7  8
7  9  8
9  13  8

$$$$