49786562
  -OEChem-04252422332D

 47 50  0     1  0  0  0  0  0999 V2000
   10.7619   -2.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    3.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7619   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156   -0.7700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -0.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436   -2.4363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -4.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -4.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  9  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 16  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 19  1  0  0  0  0
  7 28  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  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
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 23 41  1  0  0  0  0
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 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
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 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49786562

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAFgB0AAAHgIQAAAADB7hmiY+xJLIFACoAjV3VAKCiCAxJyAI2CF8bpgOJnLFs5+POCjk1BHY6Ae43fKOgABAQAAAAAAAAICAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3-acetamidophenyl)-N-(4-chlorophenyl)-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3-acetamidophenyl)-N-(4-chlorophenyl)-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3-acetamidophenyl)-<I>N</I>-(4-chlorophenyl)-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-(3-acetamidophenyl)-N-(4-chlorophenyl)-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3-acetamidophenyl)-N-(4-chlorophenyl)-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3-acetamidophenyl)-N-(4-chlorophenyl)-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
SEDUWJDYSPXFRE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
407.1036691

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
407.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=CC(=C1)C2=C3CC(OC3=NC=C2)C(=O)NC4=CC=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=CC(=C1)C2=C3CC(OC3=NC=C2)C(=O)NC4=CC=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
80.3

> <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  12  8
12  15  8
14  17  8
14  18  8
15  16  8
17  19  8
18  21  8
19  22  8
20  23  8
20  24  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
5  11  8
5  16  8
9  13  3

$$$$