51185902
  -OEChem-05102409062D

 43 45  0     0  0  0  0  0  0999 V2000
    4.9444    0.1310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    6.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    1.9581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765   -5.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354   -0.8201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566    0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -5.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -2.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -4.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104   -2.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784   -2.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104   -3.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784   -3.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    2.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534   -0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    4.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    5.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104   -5.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    5.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    6.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    6.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104   -6.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8474   -2.5979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -2.5979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8474   -4.2178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -4.2178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    3.0093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431   -1.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400    0.8752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075   -5.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    3.6409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    5.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    6.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    7.5143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -6.9078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104   -7.5278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9304   -6.9078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 23  2  0  0  0  0
  6 11  1  0  0  0  0
  6 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 35  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 36  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 19  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51185902

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
554

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAAB8AAAHgQQAAAADAzl3gaz1ZLIFEisA61y9AKC+KllKjkJiLX+bNiOZrLkvb+XOSjs1xPY6aeYl4IOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[[4-(4-acetamidophenyl)thiazol-2-yl]amino]-2-oxo-ethyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[[4-(4-acetamidophenyl)-2-thiazolyl]amino]-2-oxoethyl]-2-furancarboxamide

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

> <PUBCHEM_IUPAC_NAME>
N-[2-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]furan-2-carboxamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[[4-(4-acetamidophenyl)thiazol-2-yl]amino]-2-keto-ethyl]-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N4O4S/c1-11(23)20-13-6-4-12(5-7-13)14-10-27-18(21-14)22-16(24)9-19-17(25)15-3-2-8-26-15/h2-8,10H,9H2,1H3,(H,19,25)(H,20,23)(H,21,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
QYCZINCRQJUDKH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
384.08922618

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
384.4

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

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

> <PUBCHEM_CACTVS_TPSA>
142

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.08922618

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  17  8
1  19  8
10  13  8
10  14  8
11  19  8
12  15  8
12  16  8
13  15  8
14  16  8
2  22  8
2  26  8
22  24  8
24  25  8
25  26  8
6  11  8
6  17  8

$$$$