56503366
  -OEChem-05122421552D

 48 52  0     0  0  0  0  0  0999 V2000
    7.8007    2.4654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9503   -2.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6278    2.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7594   -1.0668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7104   -2.3758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6097    0.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497    1.1564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7104   -0.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2982   -1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9503   -0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7594   -2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0549    0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0368   -0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2458    1.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3323    0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2278   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9684    0.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5233    1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007    1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497    2.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2473   -0.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4582   -0.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7589   -1.9816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7589   -1.1519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9020   -2.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9720   -1.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3107    1.7199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6614   -0.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2206    0.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5348    1.1745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7162    1.4887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    3.3595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5449    0.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581    3.3641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 35  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  7 43  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
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 11 14  1  0  0  0  0
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 17 38  1  0  0  0  0
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 18 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 27  2  0  0  0  0
 23 42  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 44  1  0  0  0  0
 27 30  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 30  2  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56503366

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
664

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWLEgAAwYAAAAAAAAEgB/AAAHgQQAAAADAzF3gSz19PIFEisA6VydASC+KlnKjkJiLW+bNiOZrLkvbuXOSjs1xPY6aeY2eOeCAACAAAKAAAQAAQAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(benzofuran-2-yl)thiazol-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(2-benzofuranyl)-2-thiazolyl]-3-methyl-4-(2-oxo-1-imidazolidinyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-methyl-4-(2-oxidanylideneimidazolidin-1-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(benzofuran-2-yl)thiazol-2-yl]-4-(2-ketoimidazolidin-1-yl)-3-methyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18N4O3S/c1-13-10-15(6-7-17(13)26-9-8-23-22(26)28)20(27)25-21-24-16(12-30-21)19-11-14-4-2-3-5-18(14)29-19/h2-7,10-12H,8-9H2,1H3,(H,23,28)(H,24,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
SOVGXFNKJDXZDF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
418.10996162

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
418.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)C(=O)NC2=NC(=CS2)C3=CC4=CC=CC=C4O3)N5CCNC5=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)C(=O)NC2=NC(=CS2)C3=CC4=CC=CC=C4O3)N5CCNC5=O

> <PUBCHEM_CACTVS_TPSA>
116

> <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  25  8
1  28  8
11  13  8
11  14  8
13  15  8
14  17  8
15  16  8
16  17  8
20  22  8
20  23  8
20  26  8
21  23  8
22  27  8
24  28  8
26  29  8
27  30  8
29  30  8
3  21  8
3  22  8
8  24  8
8  25  8

$$$$