1802457
  -OEChem-05112406172D

 53 55  0     0  0  0  0  0  0999 V2000
    3.7320    1.6340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.2680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5926    2.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    2.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320   -0.2321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -3.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    3.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320   -3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    4.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -3.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -4.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0981    1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5981    2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1913    3.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9345    3.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8005    3.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    1.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737    1.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    2.6709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    3.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7690   -1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7690   -3.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7690   -0.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    5.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    5.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240   -3.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970   -4.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -4.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460   -4.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -5.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9860   -4.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350    0.9579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5849    3.1764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8697    4.3332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3669    3.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  2  0  0  0  0
  5 29  1  0  0  0  0
  5 32  1  0  0  0  0
  6 22  2  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 35  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 18  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 19  1  0  0  0  0
 13 22  1  0  0  0  0
 14 21  1  0  0  0  0
 14 27  1  0  0  0  0
 15 24  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  2  0  0  0  0
 18 25  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 21 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 31 32  2  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1802457

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
695

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHwAQAAAADAzhmBYyBILABECIAq1S0ACCCAAkIgAIiIGODMgMZjKEtTuWOSjkxhGIqceYiMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-2-(2-furyl)-1-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]vinyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-1-(2-furanyl)-3-oxo-3-[[2-(trifluoromethyl)phenyl]methylamino]prop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-1-(furan-2-yl)-3-oxo-3-[[2-(trifluoromethyl)phenyl]methylamino]prop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(E)-1-(furan-2-yl)-3-oxo-3-[[2-(trifluoromethyl)phenyl]methylamino]prop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-1-(furan-2-yl)-3-oxidanylidene-3-[[2-(trifluoromethyl)phenyl]methylamino]prop-1-en-2-yl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(E)-2-(2-furyl)-1-[[2-(trifluoromethyl)benzyl]carbamoyl]vinyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21F3N2O3/c1-15-9-10-17(12-16(15)2)22(30)29-21(13-19-7-5-11-32-19)23(31)28-14-18-6-3-4-8-20(18)24(25,26)27/h3-13H,14H2,1-2H3,(H,28,31)(H,29,30)/b21-13+

> <PUBCHEM_IUPAC_INCHIKEY>
SZYGTETXSNZVHG-FYJGNVAPSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
442.15042702

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21F3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
442.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCC3=CC=CC=C3C(F)(F)F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(=O)N/C(=C/C2=CC=CO2)/C(=O)NCC3=CC=CC=C3C(F)(F)F)C

> <PUBCHEM_CACTVS_TPSA>
71.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.15042702

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  18  8
12  14  8
12  16  8
13  16  8
13  19  8
14  21  8
15  24  8
18  25  8
19  21  8
24  25  8
29  30  8
30  31  8
31  32  8
5  29  8
5  32  8
9  11  8
9  15  8

$$$$