53377424
  -OEChem-04262421102D

 48 52  0     0  0  0  0  0  0999 V2000
    5.1960   -0.8662    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9658   -4.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155    2.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070    0.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3230   -3.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742   -0.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893    0.9133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3230   -1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9066   -2.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3768   -1.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5108   -1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5108   -3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6447   -1.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6447   -2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7787   -1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9228   -5.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652   -1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880    1.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226    3.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2948    1.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    3.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271    4.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181    5.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    4.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8604   -1.0887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0720   -0.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3675   -2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3675   -1.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5108   -0.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5108   -3.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -3.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2260   -4.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6327   -3.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3335   -5.3072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1154   -5.7040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5121   -4.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362   -2.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537    1.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025    2.8556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    4.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829    5.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029    5.0723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
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  6 22  2  0  0  0  0
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  7 25  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53377424

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
664

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgQQAAAADAzF3gS/1dPIFEisA7V3dAKC+Kl9KjkJ2DX+bNiOJvLkvb+POSjsxxPY6ae838KOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(1-propanoylindolin-5-yl)thiazol-2-yl]furo[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[1-(1-oxopropyl)-2,3-dihydroindol-5-yl]-2-thiazolyl]-2-furo[2,3-b]pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]furo[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]furo[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]furo[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(1-propionylindolin-5-yl)thiazol-2-yl]furo[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18N4O3S/c1-2-19(27)26-9-7-14-10-13(5-6-17(14)26)16-12-30-22(24-16)25-20(28)18-11-15-4-3-8-23-21(15)29-18/h3-6,8,10-12H,2,7,9H2,1H3,(H,24,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
RXGMBNDLFZYAPA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
418.10996162

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
418.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC5=C(O4)N=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC5=C(O4)N=CC=C5

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.10996162

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1  21  8
1  22  8
11  12  8
11  13  8
12  14  8
13  16  8
14  17  8
16  17  8
19  21  8
23  26  8
24  26  8
24  27  8
24  28  8
28  29  8
29  30  8
3  23  8
3  27  8
6  19  8
6  22  8
8  27  8
8  30  8

$$$$