4432503
  -OEChem-04242421122D

 53 55  0     0  0  0  0  0  0999 V2000
   10.1603    2.5966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.2306    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1603    0.8646    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    3.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -4.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -4.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    3.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    4.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    4.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  4 32  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 37  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
  9 20  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 23  2  0  0  0  0
 16 28  1  0  0  0  0
 17 22  1  0  0  0  0
 17 27  2  3  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 25  2  0  0  0  0
 20 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  1  0  0  0  0
 27 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>
4432503

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
YUGUFXUZARBGFB-UHFFFAOYSA-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=C3)C(F)(F)F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCC3=CC(=CC=C3)C(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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  14  8
12  18  8
13  14  8
13  19  8
15  16  8
16  23  8
17  27  1
18  19  8
20  25  8
23  25  8
29  30  8
30  31  8
31  32  8
4  29  8
4  32  8
9  15  8
9  20  8

$$$$