53382893
  -OEChem-05142410202D

 51 54  0     0  0  0  0  0  0999 V2000
    8.2152   -3.8540    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1052   -4.9530    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2042   -4.0630    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497   -1.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5233    0.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5052    1.7884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497    0.5151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007   -0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    3.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3142    2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6097   -1.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0187    3.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6097    0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5052   -2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5233   -0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3142   -2.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9142    4.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3323   -1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2278   -2.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -3.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    3.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6137    3.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5860    1.8190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9102    2.5471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -1.6880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2905    3.4012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6147    4.1294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9388    2.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9388   -2.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5881   -0.3583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5308    5.0178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8494    5.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2976    4.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8987   -1.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7294   -2.9217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 20  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 36  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 40  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  2  0  0  0  0
 11 17  1  0  0  0  0
 11 22  2  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 26  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 21 27  1  0  0  0  0
 21 41  1  0  0  0  0
 22 28  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 29  2  0  0  0  0
 24 44  1  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53382893

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
617

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB/AAAHwAQAAAADAzBnhQyxPLJlECoA6VyVASCiCAvYiAImaG9bNgOZv7MtbmfOWjm9gHY6YeY2eGeAAACAAACAAAAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-butyl-2-(1H-indol-2-yl)-5-[3-(trifluoromethyl)phenyl]oxazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-butyl-2-(1H-indol-2-yl)-5-[3-(trifluoromethyl)phenyl]-4-oxazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-butyl-2-(1<I>H</I>-indol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-butyl-2-(1H-indol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-butyl-2-(1H-indol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-butyl-2-(1H-indol-2-yl)-5-[3-(trifluoromethyl)phenyl]oxazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20F3N3O2/c1-2-3-11-27-21(30)19-20(15-8-6-9-16(12-15)23(24,25)26)31-22(29-19)18-13-14-7-4-5-10-17(14)28-18/h4-10,12-13,28H,2-3,11H2,1H3,(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
SYECLIDHNJBKGD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
427.15076138

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20F3N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
427.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC(=O)C1=C(OC(=N1)C2=CC3=CC=CC=C3N2)C4=CC(=CC=C4)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC(=O)C1=C(OC(=N1)C2=CC3=CC=CC=C3N2)C4=CC(=CC=C4)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
70.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.15076138

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  11  8
10  21  8
11  17  8
11  22  8
12  15  8
18  23  8
18  24  8
21  27  8
22  28  8
23  25  8
24  29  8
25  30  8
27  28  8
29  30  8
4  12  8
4  13  8
6  10  8
6  9  8
8  13  8
8  15  8
9  17  8

$$$$