46943458
  -OEChem-05062404492D

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    9.7394   -5.0267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.5214   -1.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5033   -2.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -1.0933    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2152   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6078   -0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6078   -1.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123   -3.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2259   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2078   -4.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0349   -3.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0168   -4.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9304   -4.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7526    0.0207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    0.2784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9723   -1.0071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1094   -0.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2434   -0.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.9278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.0967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.7167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907   -2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6414   -4.5101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6013   -3.1922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9520   -5.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    5.0267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 28  2  0  0  0  0
  5 11  2  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 36  1  0  0  0  0
  7 28  1  0  0  0  0
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  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
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  9 10  1  0  0  0  0
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  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
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 12 33  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 43  1  0  0  0  0
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 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46943458

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
616

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAFgB0AAAHgIQAAAADE7BmiQ+xJLIFACoAjV3VAKCiCA1JyAI2CF8btgOJnLFt5+POSjk1BHY6Ye43fKOwABAAAAAAACAAIAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18ClN3O3/c1-22(21(28)26-16-8-6-15(23)7-9-16)12-18-17(10-11-25-20(18)29-22)13-2-4-14(5-3-13)19(24)27/h2-11H,12H2,1H3,(H2,24,27)(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
FVBZDCQFHSVLCY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
407.1036691

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
407.8

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

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

> <PUBCHEM_CACTVS_TPSA>
94.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.1036691

> <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  14  8
14  16  8
15  18  8
15  19  8
16  17  8
18  21  8
19  22  8
20  24  8
20  25  8
21  23  8
22  23  8
24  26  8
25  27  8
26  29  8
27  29  8
5  11  8
5  17  8
8  12  3

$$$$