49786433
  -OEChem-04192418502D

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    7.3754   -5.0285    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2024   -4.2150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    3.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -1.8638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.2815    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7754   -2.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6709   -3.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6889   -2.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799   -4.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4980   -2.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3934   -3.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    0.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    1.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353   -0.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5725    0.6707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065    0.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -2.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    4.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045   -3.6983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7537   -1.4283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0643   -2.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    5.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 30  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 27  2  0  0  0  0
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  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 37  1  0  0  0  0
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  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 14  1  0  0  0  0
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 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  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
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 21 25  2  0  0  0  0
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 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
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 26 29  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49786433

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
668

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAEAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAFgB0AAAHwIQAAAADE7Bmiw+xJLIFACoAjV3VAKCiCA1JyAI2CF8btgOJnLFt5+POSjk1BHY6Ye43fKOgAACAAIAAAAAAAQABAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3-carbamoylphenyl)-N-(3-chloro-4-fluorophenyl)-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3-carbamoylphenyl)-<I>N</I>-(3-chloro-4-fluorophenyl)-2-methyl-3<I>H</I>-furo[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-(3-carbamoylphenyl)-N-(3-chloro-4-fluorophenyl)-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17ClFN3O3/c1-22(21(29)27-14-5-6-18(24)17(23)10-14)11-16-15(7-8-26-20(16)30-22)12-3-2-4-13(9-12)19(25)28/h2-10H,11H2,1H3,(H2,25,28)(H,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
RVZMISCIKHDRMN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
425.0942473

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17ClFN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
425.8

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

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

> <PUBCHEM_CACTVS_TPSA>
94.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.0942473

> <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  15  8
15  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
6  12  8
6  18  8
9  13  3

$$$$