56023800
  -OEChem-04262423112D

 51 54  0     0  0  0  0  0  0999 V2000
   12.3551   -1.4706    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7564   -0.6616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.3090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.1750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8779   -2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9643   -1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9824   -3.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6869   -1.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0983   -2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4443   -2.2987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3658   -3.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0472   -3.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5990   -2.9762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0513   -1.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1885   -1.0943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3224   -0.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445    1.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    1.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0335   -2.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    2.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.2280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    3.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    2.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.2280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719    0.8459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.6380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 22  2  0  0  0  0
  4 26  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 46  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  9 15  2  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 23  2  0  0  0  0
 14 24  1  0  0  0  0
 15 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  2  0  0  0  0
 18 28  2  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 42  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 43  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  2  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56023800

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
609

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB/AAAHgQQAAAADQyF3gCz19LIFEisA6VydAKC+KllKjkJiBX2bMiOJjLkvb+HOSjs1RPY6aeY36LuCAAAAAAIAAAQAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[2-[(4-isopropylthiazol-2-yl)amino]-2-oxo-ethyl]phenyl]benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[2-oxo-2-[(4-propan-2-yl-2-thiazolyl)amino]ethyl]phenyl]-2-benzofurancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[2-oxo-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[2-oxo-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[2-oxidanylidene-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[2-[(4-isopropylthiazol-2-yl)amino]-2-keto-ethyl]phenyl]coumarilamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N3O3S/c1-14(2)18-13-30-23(25-18)26-21(27)11-15-7-9-17(10-8-15)24-22(28)20-12-16-5-3-4-6-19(16)29-20/h3-10,12-14H,11H2,1-2H3,(H,24,28)(H,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
GDRBKTRUYKLTLW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
419.13036271

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
419.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CSC(=N1)NC(=O)CC2=CC=C(C=C2)NC(=O)C3=CC4=CC=CC=C4O3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CSC(=N1)NC(=O)CC2=CC=C(C=C2)NC(=O)C3=CC4=CC=CC=C4O3

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.13036271

> <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  15  8
1  16  8
12  20  8
12  21  8
14  23  8
14  24  8
17  18  8
17  25  8
17  27  8
18  28  8
19  25  8
2  18  8
2  19  8
20  23  8
21  24  8
27  29  8
28  30  8
29  30  8
5  16  8
5  9  8
9  15  8

$$$$