20923750
  -OEChem-05112412392D

 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
    7.0950    5.9032    0.0000 F   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
    5.1060    6.1123    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
    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
    4.3083    4.4546    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
    6.0010   -4.3023    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 28  1  0  0  0  0
  2 23  1  0  0  0  0
  3 22  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  2  0  0  0  0
  5 17  2  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 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  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 38  1  0  0  0  0
 11 39  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 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 25  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 27  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 22 26  1  0  0  0  0
 24 37  1  0  0  0  0
 25 28  2  0  0  0  0
 25 40  1  0  0  0  0
 26 29  2  0  0  0  0
 26 41  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 29  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20923750

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
617

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwIYAAAADA7Bni4z9pLIBACqAydydACCDAcntwAc2AGvfsiOZirF87uVMKh01BPY6EeQwAAOCCAAAAIAEAAQQAAABAAgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18ClFN6O3/c1-10-3-5-12(8-13(10)21)23-16(28)9-27-18(22)17(25-26-27)19(29)24-14-7-11(20)4-6-15(14)30-2/h3-8H,9,22H2,1-2H3,(H,23,28)(H,24,29)

> <PUBCHEM_IUPAC_INCHIKEY>
XRNDFTIWROSLPW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
432.1112943

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18ClFN6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
432.8

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

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

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.1112943

> <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
16  20  8
16  21  8
18  22  8
18  25  8
19  23  8
19  24  8
20  23  8
21  24  8
22  26  8
25  28  8
26  29  8
28  29  8
6  13  8
6  9  8
9  10  8

$$$$