53383226
  -OEChem-05152402482D

 56 59  0     1  0  0  0  0  0999 V2000
    8.2260   -3.5302    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -3.1642    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2260   -1.7982    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    0.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.2478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.4689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    3.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.0911    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2566    2.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2351    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504    3.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4628    1.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426    1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -2.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    3.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    2.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -2.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -2.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -2.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030    0.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    2.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3630    2.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8418    2.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1073    3.2669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6571    3.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9225    4.0392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437    3.3047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8562    1.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5907    0.8689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0695    1.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384    2.9138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    1.0398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910   -2.4742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565    4.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    2.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969   -0.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -3.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 33  1  0  0  0  0
  3 33  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 35  1  0  0  0  0
  7 13  2  0  0  0  0
  7 15  1  0  0  0  0
  8 28  2  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 34  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 19  1  0  0  0  0
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 14 23  1  0  0  0  0
 15 21  2  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
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 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
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 19 26  1  0  0  0  0
 20 24  1  0  0  0  0
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 21 27  1  0  0  0  0
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 22 47  1  0  0  0  0
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 23 48  1  0  0  0  0
 24 27  2  0  0  0  0
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 25 30  1  0  0  0  0
 25 50  1  0  0  0  0
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 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
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 30 32  2  0  0  0  0
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 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383226

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
666

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHwAQAAAADKjBnxQ/0LfMEACoAzd3dACCgC0xEqAJ2CG4dJiIaPLAnbGUIAholALIyCcYgQAOQAAAAAAAACCAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-tert-butyl-2-(4-pyridyl)-2-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-tert-butyl-2-pyridin-4-yl-2-[2-[4-(trifluoromethyl)phenyl]-1-benzimidazolyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-<I>tert</I>-butyl-2-pyridin-4-yl-2-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-tert-butyl-2-pyridin-4-yl-2-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-tert-butyl-2-pyridin-4-yl-2-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-tert-butyl-2-(4-pyridyl)-2-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H23F3N4O/c1-24(2,3)31-23(33)21(16-12-14-29-15-13-16)32-20-7-5-4-6-19(20)30-22(32)17-8-10-18(11-9-17)25(26,27)28/h4-15,21H,1-3H3,(H,31,33)

> <PUBCHEM_IUPAC_INCHIKEY>
BILHNBCVHZZLTD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
452.18239586

> <PUBCHEM_MOLECULAR_FORMULA>
C25H23F3N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
452.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)NC(=O)C(C1=CC=NC=C1)N2C3=CC=CC=C3N=C2C4=CC=C(C=C4)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)NC(=O)C(C1=CC=NC=C1)N2C3=CC=CC=C3N=C2C4=CC=C(C=C4)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
59.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.18239586

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  15  8
12  20  8
14  22  8
14  23  8
15  21  8
19  25  8
19  26  8
20  24  8
21  27  8
22  28  8
23  29  8
24  27  8
25  30  8
26  31  8
30  32  8
31  32  8
5  12  8
5  13  8
7  13  8
7  15  8
8  28  8
8  29  8
9  11  3

$$$$