49795563
  -OEChem-05092414092D

 47 51  0     1  0  0  0  0  0999 V2000
   11.4989   -1.8054    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4989   -0.8054    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4989    0.1946    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153   -2.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938    3.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4989   -0.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989   -0.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -2.6714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4989   -2.5374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989   -1.6714    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4691   -1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -2.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030    0.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989   -1.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -2.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030    2.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4989   -2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051    3.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9989   -1.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9989   -3.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9989   -1.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9989   -3.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989   -2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4989   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527   -0.5575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642   -0.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806   -2.2237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001   -0.8614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    0.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060    0.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001   -2.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1889   -3.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155    3.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889   -1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889   -3.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3089   -3.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1189   -2.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
  6 23  1  0  0  0  0
  6 26  1  0  0  0  0
  7 17  2  0  0  0  0
  8 29  1  0  0  0  0
  8 32  1  0  0  0  0
  9 15  2  0  0  0  0
  9 20  1  0  0  0  0
 10 17  1  0  0  0  0
 10 25  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 17  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  1  0  0  0  0
 27 44  1  0  0  0  0
 28 30  2  0  0  0  0
 28 45  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795563

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
680

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OYAAAAAAAAAAAAAAAAAAASJAAAA8YIAAAAAAAFgB0AAAHwAQAAAADBzhmhc8zpLIFACoAjV3VAKCiCAxIiAI2CF+7JgfJnLEsZ+vOCrm1Bne6Ae43fOOoAABAgAAQABAAAIEAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethoxy)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethoxy)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(1,3-benzodioxol-5-yl)-<I>N</I>-[3-(trifluoromethoxy)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethoxy)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyloxy)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethoxy)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H15F3N2O5/c23-22(24,25)32-14-3-1-2-13(9-14)27-20(28)19-10-16-15(6-7-26-21(16)31-19)12-4-5-17-18(8-12)30-11-29-17/h1-9,19H,10-11H2,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
MPWVSHJQQOVLBS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
444.09330607

> <PUBCHEM_MOLECULAR_FORMULA>
C22H15F3N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
444.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC2=NC=CC(=C21)C3=CC4=C(C=C3)OCO4)C(=O)NC5=CC(=CC=C5)OC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(OC2=NC=CC(=C21)C3=CC4=C(C=C3)OCO4)C(=O)NC5=CC(=CC=C5)OC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.09330607

> <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>
12  17  3
13  14  8
13  15  8
14  18  8
16  19  8
16  21  8
18  20  8
19  22  8
21  24  8
22  23  8
23  24  8
25  27  8
25  28  8
27  29  8
28  30  8
29  31  8
30  31  8
9  15  8
9  20  8

$$$$