49790513
  -OEChem-05052415312D

 47 50  0     1  0  0  0  0  0999 V2000
   10.6279   -0.4229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9939   -0.0569    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3600   -1.4230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -2.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -0.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.7890    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -3.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -3.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477   -0.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1593   -0.4173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756   -2.3413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -3.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -1.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -4.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3039   -4.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1139   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.5210    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 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 30  2  0  0  0  0
  7 13  2  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 36  1  0  0  0  0
  9 30  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  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 35  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  2  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 26  2  0  0  0  0
 22 25  2  0  0  0  0
 22 30  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 27  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  2  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49790513

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
674

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAFgB0AAAHwAQAAAADBzhmhY8xJLIFACoAjV3VAKCiCA1IiAI2CF8bNgOJnLEtZ+POSjk1BHY6Ye43fKOgAACQAAAAAAAAASAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16F3N3O3/c23-22(24,25)14-5-2-6-15(10-14)28-20(30)18-11-17-16(7-8-27-21(17)31-18)12-3-1-4-13(9-12)19(26)29/h1-10,18H,11H2,(H2,26,29)(H,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
BLACNFJOCFZJHH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
427.11437587

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16F3N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
427.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC2=NC=CC(=C21)C3=CC(=CC=C3)C(=O)N)C(=O)NC4=CC=CC(=C4)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(OC2=NC=CC(=C21)C3=CC(=CC=C3)C(=O)N)C(=O)NC4=CC=CC(=C4)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
94.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.11437587

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  24  8
21  26  8
22  25  8
23  25  8
24  27  8
26  28  8
27  29  8
28  29  8
7  13  8
7  18  8

$$$$