68984256
  -OEChem-05132418282D

 52 54  0     0  0  0  0  0  0999 V2000
    3.1242    4.0384    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252    4.9284    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    6.0274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -0.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008    3.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    2.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -0.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    1.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020    4.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142    5.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    3.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5965    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    6.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    5.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    6.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    2.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    1.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.8455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3997    2.6707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285    1.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    3.9314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    6.5526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199    5.4113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676    6.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.6806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.6806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -5.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -4.5729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -6.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -6.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6 16  1  0  0  0  0
  6 29  1  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 22  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  2  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 26  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  1  0  0  0  0
 24 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 30  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 31  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68984256

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
577

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwAQAAAADAzhnhYyhpLIFECoAy1y1ASCiCAvYiAIiKG/rNgPZrqEtTufOSrmxhGaqYf6/L7OoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[2-(3,4-diethoxyphenyl)oxazol-4-yl]methyl]-2-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[2-(3,4-diethoxyphenyl)-4-oxazolyl]methyl]-2-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-[[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[2-(3,4-diethoxyphenyl)oxazol-4-yl]methyl]-2-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21F3N2O4/c1-3-29-18-10-9-14(11-19(18)30-4-2)21-27-15(13-31-21)12-26-20(28)16-7-5-6-8-17(16)22(23,24)25/h5-11,13H,3-4,12H2,1-2H3,(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
IEUFWOORSOSUCQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
434.14534164

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21F3N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
434.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=C(C=C1)C2=NC(=CO2)CNC(=O)C3=CC=CC=C3C(F)(F)F)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=C(C=C1)C2=NC(=CO2)CNC(=O)C3=CC=CC=C3C(F)(F)F)OCC

> <PUBCHEM_CACTVS_TPSA>
73.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.14534164

> <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  15  8
10  18  8
12  22  8
14  15  8
14  16  8
16  20  8
17  19  8
17  23  8
18  20  8
19  24  8
23  26  8
24  27  8
26  27  8
4  13  8
4  22  8
9  12  8
9  13  8

$$$$