60564505
  -OEChem-05072407012D

 48 51  0     0  0  0  0  0  0999 V2000
    8.3497   -1.9759    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5549    0.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.1669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497   -0.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368    1.6843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1097   -0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3007   -0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0233   -0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0052    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7278    1.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3007   -1.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8323    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8142    1.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4503    1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2594    1.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    1.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    2.0437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    1.6470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.3009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.3009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.7038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0881   -1.1024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4388    1.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8023   -2.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3987   -0.1502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7494    2.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4720    2.3009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6238    1.3637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7609    2.2297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8949    2.3669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  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 28  2  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  5 39  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  2  0  0  0  0
  7 24  1  0  0  0  0
  7 28  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 29  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60564505

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB/AAAHgQQAAAADAyF3gCz19LIFEisA6VydAKC+KllKjkJiDX0bNiOJrLkvb+HOSjs1RPY6aeY3/LuiAACAAAIAAAQAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(4-acetamidophenyl)thiazol-2-yl]-3,7-dimethyl-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(4-acetamidophenyl)-2-thiazolyl]-3,7-dimethyl-2-benzofurancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,7-dimethyl-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,7-dimethyl-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,7-dimethyl-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(4-acetamidophenyl)thiazol-2-yl]-3,7-dimethyl-coumarilamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19N3O3S/c1-12-5-4-6-17-13(2)20(28-19(12)17)21(27)25-22-24-18(11-29-22)15-7-9-16(10-8-15)23-14(3)26/h4-11H,1-3H3,(H,23,26)(H,24,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
HWGLWAKLNHCSGK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
405.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
405.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=CC=C1)C(=C(O2)C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)NC(=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=CC=C1)C(=C(O2)C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)NC(=O)C)C

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.11471265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  25  8
10  11  8
12  15  8
13  16  8
15  16  8
19  22  8
19  23  8
2  11  8
2  9  8
20  25  8
22  26  8
23  27  8
24  26  8
24  27  8
6  20  8
6  21  8
8  10  8
8  13  8
8  9  8
9  12  8

$$$$