20923745
  -OEChem-05092400552D

 45 47  0     0  0  0  0  0  0999 V2000
    5.1060    6.1123    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.5981   -3.1123    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
    4.9641   -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
    4.5981   -4.1123    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
    3.7320   -4.6123    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   -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
    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
    4.5981   -6.1123    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
    5.5127    5.1988    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
    4.0611   -2.8023    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
    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
    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
    4.5981   -6.7323    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
    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 22  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  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 32  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 33  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 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  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 25  2  0  0  0  0
 21 37  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 38  1  0  0  0  0
 24 27  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 28  2  0  0  0  0
 26 41  1  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>
20923745

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgJYAAABqA7BliYz9pLIBACqASdydACCDAcntwQc2AGvfuiOZirF87uVMKh01BPY6leQQAAAACAgAAIAEAAAQEAABAAgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16BrClN6O3/c1-29-14-7-4-11(20)8-13(14)23-18(28)16-17(21)26(25-24-16)9-15(27)22-12-5-2-10(19)3-6-12/h2-8H,9,21H2,1H3,(H,22,27)(H,23,28)

> <PUBCHEM_IUPAC_INCHIKEY>
LSMHRVFLRCJAGH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
478.01558

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16BrClN6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
479.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)Cl)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC=C(C=C3)Br)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)Cl)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC=C(C=C3)Br)N

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.01558

> <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>
10  14  8
13  14  8
16  18  8
16  20  8
18  21  8
19  23  8
19  24  8
20  22  8
21  25  8
22  25  8
23  26  8
24  27  8
26  28  8
27  28  8
6  13  8
6  9  8
9  10  8

$$$$