53377433
  -OEChem-05122420012D

 39 41  0     0  0  0  0  0  0999 V2000
    5.0778    1.7342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    5.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099   -3.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    3.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -3.8046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    0.7832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    2.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118   -2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869    0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    1.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -5.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -4.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099   -5.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    3.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    4.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    4.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    5.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -0.9946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808   -0.9946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -2.6146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808   -2.6146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409   -4.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765    0.5916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -5.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318   -5.8872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    2.4784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999   -6.3416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8468   -6.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199   -5.2677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    3.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    5.4084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    6.4246    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 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  2  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 29  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  2  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377433

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
454

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAAB8AAAHgQQAAAADAyl3gKz1ZLIFEisA61y9AKC+KllKjkJiDX2bNiOJrLkvb+HOSjs1RPY6aeYl4IOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[4-(propanoylamino)phenyl]thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[4-(1-oxopropylamino)phenyl]-2-thiazolyl]-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[4-(propanoylamino)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[4-(propanoylamino)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[4-(propanoylamino)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(4-propionamidophenyl)thiazol-2-yl]-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15N3O3S/c1-2-15(21)18-12-7-5-11(6-8-12)13-10-24-17(19-13)20-16(22)14-4-3-9-23-14/h3-10H,2H2,1H3,(H,18,21)(H,19,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
LEKRHHKAELJNRK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
341.08341252

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
341.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.08341252

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

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

$$$$