20923752
  -OEChem-05102405372D

 45 47  0     0  0  0  0  0  0999 V2000
    2.0000   -5.1555    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.1555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0425    5.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    2.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.8833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    3.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.8833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -0.3768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    1.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602    4.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    5.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6412    6.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467    6.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6303    5.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    1.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1999    2.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4835    3.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.8455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1012    3.9314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189    0.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870   -0.9832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056    6.5526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423    5.4113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945    6.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1319    5.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    6.3435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1287    6.2064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 28  1  0  0  0  0
  3 18  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  2  0  0  0  0
  5 17  2  0  0  0  0
  6  8  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 16  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20923752

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwIYAAAACA7Bli4z9pLIBACqASdydACCDAcntwAc2AGvfsiOZirF87uVMKh01BPY6EeQQAAAAAAAAAIAEAAAAAAABAAgAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-azanyl-N-(3-chloranyl-4-fluoranyl-phenyl)-1-[2-[(2-methoxyphenyl)amino]-2-oxidanylidene-ethyl]-1,2,3-triazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-amino-N-(3-chloro-4-fluoro-phenyl)-1-[2-keto-2-(o-anisidino)ethyl]triazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16ClFN6O3/c1-29-14-5-3-2-4-13(14)23-15(27)9-26-17(21)16(24-25-26)18(28)22-10-6-7-12(20)11(19)8-10/h2-8H,9,21H2,1H3,(H,22,28)(H,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
JGVUNHQNFHDFGM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
418.0956442

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16ClFN6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1NC(=O)CN2C(=C(N=N2)C(=O)NC3=CC(=C(C=C3)F)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1NC(=O)CN2C(=C(N=N2)C(=O)NC3=CC(=C(C=C3)F)Cl)N

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.0956442

> <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>
13  14  8
16  18  8
16  20  8
18  21  8
19  24  8
19  25  8
20  22  8
21  23  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
6  13  8
6  8  8
8  9  8
9  14  8

$$$$