49795218
  -OEChem-04242404352D

 46 49  0     1  0  0  0  0  0999 V2000
    9.2024   -4.3997    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0337    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    4.3997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.6677    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844   -0.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.4663    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709   -1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7754   -2.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6889   -2.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6709   -3.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4980   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799   -4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3934   -3.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    0.6477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    0.9054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353   -0.3801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5725    0.4859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065    0.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -2.3008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7537   -1.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045   -3.8831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0643   -2.5652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4151   -4.8353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  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 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  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 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 28  1  0  0  0  0
 25 43  1  0  0  0  0
 26 29  2  0  0  0  0
 26 44  1  0  0  0  0
 28 30  2  0  0  0  0
 28 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795218

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAEAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAFgB0AAAHwIQAAAADE7BmjQ+xJLIFACoAjV3VAKCiCAxJyAI2CF8bpgOJnLFs5+POCjk1BHY6Ae43fKOgABCAAAAAAAAAIQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-chlorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3H-furo[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-chlorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3H-furo[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-chlorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3<I>H</I>-furo[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4-chlorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3H-furo[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-chlorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3H-furo[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-chlorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3H-furo[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16ClF3N2O2/c1-21(20(29)28-16-7-5-15(23)6-8-16)12-18-17(9-10-27-19(18)30-21)13-3-2-4-14(11-13)22(24,25)26/h2-11H,12H2,1H3,(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
RDMAMGLIMYKIAH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
432.0852399

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16ClF3N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
432.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2=C(C=CN=C2O1)C3=CC(=CC=C3)C(F)(F)F)C(=O)NC4=CC=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2=C(C=CN=C2O1)C3=CC(=CC=C3)C(F)(F)F)C(=O)NC4=CC=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
51.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.0852399

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  12  8
11  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  28  8
26  29  8
28  30  8
29  30  8
7  12  8
7  18  8
9  13  3

$$$$