47047920
  -OEChem-04262400062D

 53 56  0     0  0  0  0  0  0999 V2000
    3.8699   -1.9606    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7026   -5.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7940    1.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486    5.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0598   -3.3586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495   -2.0539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789   -0.5593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5155   -1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6596   -5.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834   -1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008   -0.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328    3.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008   -1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    5.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5972   -1.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8088   -1.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1043   -2.9686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1043   -2.1391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8446   -3.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8522   -6.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6495   -2.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6614    3.6752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6744    2.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842   -1.2823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693    5.9266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    5.8807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396    5.0051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 29  1  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
47047920

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
692

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWLEgAAwAAAAAAAAAFgB8AAAHgQQAAAADAzF3gSz1ZPIFEisA6VydASC+KlnKjkJiLW+bNiOJrLkvbuHOSjs1xPY6aeY2cOeCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[5-(acetamidomethyl)-2-furyl]thiazol-2-yl]-1-propanoyl-indoline-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[5-(acetamidomethyl)-2-furanyl]-2-thiazolyl]-1-(1-oxopropyl)-2,3-dihydroindole-5-carboxamide

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

> <PUBCHEM_IUPAC_NAME>
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-1-propanoyl-2,3-dihydroindole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-1-propanoyl-2,3-dihydroindole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[5-(acetamidomethyl)-2-furyl]thiazol-2-yl]-1-propionyl-indoline-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N4O4S/c1-3-20(28)26-9-8-14-10-15(4-6-18(14)26)21(29)25-22-24-17(12-31-22)19-7-5-16(30-19)11-23-13(2)27/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,23,27)(H,24,25,29)

> <PUBCHEM_IUPAC_INCHIKEY>
FHQAOCPGULTRNP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
438.13617637

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
438.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)N1CCC2=C1C=CC(=C2)C(=O)NC3=NC(=CS3)C4=CC=C(O4)CNC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)N1CCC2=C1C=CC(=C2)C(=O)NC3=NC(=CS3)C4=CC=C(O4)CNC(=O)C

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.13617637

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  22  8
1  29  8
12  13  8
12  14  8
13  15  8
14  17  8
15  18  8
17  18  8
23  29  8
24  27  8
25  28  8
27  28  8
4  24  8
4  25  8
8  22  8
8  23  8

$$$$