49795855
  -OEChem-05082404442D

 45 48  0     1  0  0  0  0  0999 V2000
   11.4939   -3.7990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -2.0670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -2.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -0.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -2.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.2010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477   -0.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1593    0.1707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756   -1.7533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -2.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -0.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3039   -0.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 29  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5 23  2  0  0  0  0
  6 11  2  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 37  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 28  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 29  2  0  0  0  0
 27 29  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795855

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAEAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAFgB0AAAHwIQAAAADB7hmi4+xJLIFACoArV3VAKCiCA1JyAI2CF8btgOJnLFt5+POSjk1BHY6Ye43fKOgAACAAIAAAAAAAQABAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16ClFN2O3/c1-12(27)13-3-2-4-14(9-13)16-7-8-25-22-17(16)11-20(29-22)21(28)26-15-5-6-19(24)18(23)10-15/h2-10,20H,11H2,1H3,(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
PIGBVSDYPFUCCY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
410.0833482

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16ClFN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
410.8

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

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

> <PUBCHEM_CACTVS_TPSA>
68.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.0833482

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  11  8
10  12  8
12  15  8
14  17  8
14  18  8
15  16  8
17  19  8
18  21  8
19  22  8
20  24  8
20  25  8
21  22  8
24  26  8
25  27  8
26  29  8
27  29  8
6  11  8
6  16  8
9  13  3

$$$$