70697710
  -OEChem-04252421122D

 54 57  0     0  0  0  0  0  0999 V2000
    5.7172    6.5705    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.7044    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.2044    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -6.5705    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -4.8384    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    2.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    2.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    3.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    4.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    4.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    5.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361    4.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    5.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294    5.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.8782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.5968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.3121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    3.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.8944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.5144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.3244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005    3.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    5.1218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1527    4.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    6.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 25  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 32  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 46  1  0  0  0  0
 12 22  2  0  0  0  0
 13 23  2  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 47  1  0  0  0  0
 24 27  2  0  0  0  0
 24 48  1  0  0  0  0
 25 28  1  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 29  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 33  1  0  0  0  0
 30 51  1  0  0  0  0
 31 34  2  0  0  0  0
 31 52  1  0  0  0  0
 33 35  2  0  0  0  0
 33 53  1  0  0  0  0
 34 35  1  0  0  0  0
 34 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70697710

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
749

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAEEAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwJYAAABrArBnjQ9wJPAAACqAzV3UACSBAQhlwQemCC4driIYKLBk7HUIAhgngLIyhcQgIAOBgAAQAAAABAMAACAAAAAIAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19BrClF3N6O2/c23-16-4-1-14(2-5-16)19-12-28-33(30-19)21(35)32-9-7-31(8-10-32)13-20(34)29-18-11-15(22(25,26)27)3-6-17(18)24/h1-6,11-12H,7-10,13H2,(H,29,34)

> <PUBCHEM_IUPAC_INCHIKEY>
SBUZXDROBSPHCP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
570.03935

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19BrClF3N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
571.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)C(=O)N3N=CC(=N3)C4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)C(=O)N3N=CC(=N3)C4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
570.03935

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  12  8
10  13  8
12  22  8
13  23  8
21  24  8
21  25  8
22  23  8
24  27  8
25  28  8
26  30  8
26  31  8
27  29  8
28  29  8
30  33  8
31  34  8
33  35  8
34  35  8

$$$$