60550474
  -OEChem-04252423052D

 45 48  0     0  0  0  0  0  0999 V2000
    9.2157   -2.1384    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4209    0.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2157   -0.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4028    1.5218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9758   -0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1667   -0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8893   -0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    0.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5938    0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6983   -0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6803    1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1667   -1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3164    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1254    1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    0.9307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.2733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9541   -1.2649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3048    1.0051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -1.8663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2647   -0.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6154    1.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6683   -2.1938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3380    2.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4898    1.2012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6270    2.0672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7610    2.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  2  0  0  0  0
  4 27  2  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  5 38  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  1  0  0  0  0
  7 27  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 26  2  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  2  0  0  0  0
 21 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60550474

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB/AAAHgQQAAAADAyF3gCz19LIFEisA6VydAKC+KllKjkJiDX2bNiOJrLkvb+HOSjs1RPY6aeY3/LuKAACAAAIAABQAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(4-acetamidophenyl)thiazol-2-yl]-5-methyl-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(4-acetamidophenyl)-2-thiazolyl]-5-methyl-2-benzofurancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-methyl-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-methyl-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-methyl-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(4-acetamidophenyl)thiazol-2-yl]-5-methyl-coumarilamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17N3O3S/c1-12-3-8-18-15(9-12)10-19(27-18)20(26)24-21-23-17(11-28-21)14-4-6-16(7-5-14)22-13(2)25/h3-11H,1-2H3,(H,22,25)(H,23,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
QMEFQHZMJYXITF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
391.09906259

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
391.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)OC(=C2)C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)NC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)OC(=C2)C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)NC(=O)C

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.09906259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  26  8
10  11  8
12  13  8
13  15  8
14  15  8
16  20  8
16  21  8
18  26  8
2  11  8
2  9  8
20  24  8
21  25  8
23  24  8
23  25  8
6  18  8
6  22  8
8  10  8
8  12  8
8  9  8
9  14  8

$$$$