49786535
  -OEChem-05102409042D

 48 51  0     1  0  0  0  0  0999 V2000
   12.4939   -1.6340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9939   -4.2320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -3.8660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3600   -2.8660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    0.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -1.6340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.7679    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    0.3460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1593    0.6037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756   -1.3202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.0421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -2.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -0.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3039   -0.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    4.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    4.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7 28  2  0  0  0  0
  8 13  2  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 29  2  0  0  0  0
 26 44  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 29 45  1  0  0  0  0
 32 46  1  0  0  0  0
 32 47  1  0  0  0  0
 32 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49786535

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
707

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAEAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAFgB0AAAHwIQAAAADB7hmjY+xJLIFACoArV3VAKCiCA1JyAI2CF8btgOJnLFt5+POSjk1BHY6Ye43fKOgABCQAABAAAAAISAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3-acetylphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3-acetylphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3-acetylphenyl)-<I>N</I>-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-(3-acetylphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-chloranyl-3-(trifluoromethyl)phenyl]-4-(3-ethanoylphenyl)-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3-acetylphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H16ClF3N2O3/c1-12(30)13-3-2-4-14(9-13)16-7-8-28-22-17(16)11-20(32-22)21(31)29-15-5-6-19(24)18(10-15)23(25,26)27/h2-10,20H,11H2,1H3,(H,29,31)

> <PUBCHEM_IUPAC_INCHIKEY>
QDBAYFZKRMYLKU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
460.0801546

> <PUBCHEM_MOLECULAR_FORMULA>
C23H16ClF3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
460.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC=CC(=C1)C2=C3CC(OC3=NC=C2)C(=O)NC4=CC(=C(C=C4)Cl)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC=CC(=C1)C2=C3CC(OC3=NC=C2)C(=O)NC4=CC(=C(C=C4)Cl)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
68.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.0801546

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
11  15  3
12  13  8
12  14  8
14  17  8
16  19  8
16  20  8
17  18  8
19  22  8
20  23  8
21  25  8
21  26  8
22  24  8
23  24  8
25  27  8
26  29  8
27  30  8
29  30  8
8  13  8
8  18  8

$$$$