1458355
  -OEChem-05122419172D

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    4.3907    0.0239    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1605   -3.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    3.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    1.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176   -2.1172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8688    0.6820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    1.8035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1013   -1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714   -1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283   -3.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8068   -3.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394   -1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1175   -4.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0960   -4.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0598   -0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894    1.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    2.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    4.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0550   -0.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2666    0.0591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5621   -1.7272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5621   -0.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054    0.3075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -2.9325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4206   -3.1866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8274   -2.6543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3024   -2.1225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5037   -4.3118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0969   -4.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9681   -5.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7027   -4.5586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2238   -3.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -1.3257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.3051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    3.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    5.0372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 23  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  2  0  0  0  0
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  7 23  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
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 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 20 39  1  0  0  0  0
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 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1458355

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
561

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLEgAAwAAAAAAAAAFgB8AAAHgQQAAAADAzl3gaz1ZPIFEisA61y9AKC+KllKjkJiDX+bNiOJrLkvb+HOSjsxxPY6aeYl8IOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(1-butanoylindolin-5-yl)thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[1-(1-oxobutyl)-2,3-dihydroindol-5-yl]-2-thiazolyl]-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(1-butanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(1-butanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(1-butanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(1-butyrylindolin-5-yl)thiazol-2-yl]-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19N3O3S/c1-2-4-18(24)23-9-8-14-11-13(6-7-16(14)23)15-12-27-20(21-15)22-19(25)17-5-3-10-26-17/h3,5-7,10-12H,2,4,8-9H2,1H3,(H,21,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
XFXIIFHYJYVUMB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
381.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
381.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.11471265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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
10  11  8
10  12  8
11  14  8
12  15  8
14  17  8
15  17  8
19  21  8
24  25  8
25  26  8
26  27  8
3  24  8
3  27  8
6  19  8
6  22  8

$$$$