70697687
  -OEChem-04252410572D

 44 46  0     0  0  0  0  0  0999 V2000
    2.0000    5.3569    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    5.3569    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.1500   -2.4909    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -4.9909    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1859   -5.3569    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859   -3.6249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    1.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859   -1.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    0.5091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.5091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    3.0091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179   -1.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    3.5969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    3.5969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    2.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    2.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179   -2.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519   -2.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2839   -2.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519   -3.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2839   -3.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    4.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    4.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179   -4.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859   -4.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2964    1.4014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979    2.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213   -0.4659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184   -0.4659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184    2.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213    2.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432    0.6167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418   -0.0735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1625   -0.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7639    0.5917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548   -1.1809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0150   -2.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8209   -4.3009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179   -5.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 24  1  0  0  0  0
  4 30  1  0  0  0  0
  5 30  1  0  0  0  0
  6 30  1  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 41  1  0  0  0  0
 13 27  2  0  0  0  0
 14 28  2  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 29  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 29 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70697687

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
631

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sYAEGAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHwJYAAABPArBmjQxwJPAAACqAiVyUACSBAQhFwAeiACIdoiIYCLBk7HUIAhgngLIyAcQgAAOBAAAQAAAABAIAACAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(4,5-dibromotriazole-2-carbonyl)piperazin-1-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[(4,5-dibromo-2-triazolyl)-oxomethyl]-1-piperazinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(4,5-dibromotriazole-2-carbonyl)piperazin-1-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(4,5-dibromotriazole-2-carbonyl)piperazin-1-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[[4,5-bis(bromanyl)-1,2,3-triazol-2-yl]carbonyl]piperazin-1-yl]-N-[2-chloranyl-5-(trifluoromethyl)phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(4,5-dibromotriazole-2-carbonyl)piperazino]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14Br2ClF3N6O2/c17-13-14(18)25-28(24-13)15(30)27-5-3-26(4-6-27)8-12(29)23-11-7-9(16(20,21)22)1-2-10(11)19/h1-2,7H,3-6,8H2,(H,23,29)

> <PUBCHEM_IUPAC_INCHIKEY>
KEBRMXCHSKDDBI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
573.91651

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14Br2ClF3N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
574.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)C(=O)N3N=C(C(=N3)Br)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)C(=O)N3N=C(C(=N3)Br)Br

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
571.91856

> <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>
11  13  8
11  14  8
13  27  8
14  28  8
22  23  8
22  24  8
23  25  8
24  26  8
25  29  8
26  29  8
27  28  8

$$$$