49792539
  -OEChem-04252408432D

 44 47  0     1  0  0  0  0  0999 V2000
   12.4939   -2.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -2.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -0.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.7890    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -3.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -3.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477   -0.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1593   -0.4173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756   -2.3413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -3.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -1.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -4.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3039   -1.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3039   -4.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  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 25  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 34  1  0  0  0  0
  7 25  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  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 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 22  2  0  0  0  0
 19 25  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 26  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  2  0  0  0  0
 24 40  1  0  0  0  0
 26 28  2  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49792539

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAFgB0AAAHgIQAAAADB7hmiY8xJLIFACoAjV3VAKCiCA1JyAI2CF8btgOJnLFt5+POSjk1BHY6Ye43fKOgABCAAAAAAAAAIQAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16ClN3O3/c22-14-4-6-15(7-5-14)25-20(27)18-11-17-16(8-9-24-21(17)28-18)12-2-1-3-13(10-12)19(23)26/h1-10,18H,11H2,(H2,23,26)(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
HGYMXYGMSWNTGD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
393.0880191

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
393.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC2=NC=CC(=C21)C3=CC(=CC=C3)C(=O)N)C(=O)NC4=CC=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(OC2=NC=CC(=C21)C3=CC(=CC=C3)C(=O)N)C(=O)NC4=CC=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
94.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.0880191

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  26  8
24  27  8
26  28  8
27  28  8
5  11  8
5  16  8
9  13  3

$$$$