55248181
  -OEChem-05042415002D

 32 33  0     0  0  0  0  0  0999 V2000
    5.9019   -0.9765    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679    2.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249    0.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -1.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929    0.6113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929   -1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807   -2.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -0.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    2.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739   -3.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    3.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4589    3.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947   -3.0833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114   -2.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284   -2.4292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559    0.9213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2075   -3.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5218   -4.2165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3403   -3.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945    4.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072    2.9797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    2.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904    1.8004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8233    4.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55248181

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
363

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQCAAADASh2AIyjYLABkiMAqnS2AKDCIBlKBlIiBnGTMgOJjrktb+HWajmxBH4+ceYXwIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-ethyl-2-[(3-methylfuran-2-carbonyl)amino]thiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-ethyl-2-[[(3-methyl-2-furanyl)-oxomethyl]amino]-3-thiophenecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-ethyl-2-[(3-methylfuran-2-carbonyl)amino]thiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
5-ethyl-2-[(3-methylfuran-2-carbonyl)amino]thiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-ethyl-2-[(3-methylfuran-2-yl)carbonylamino]thiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-ethyl-2-[(3-methyl-2-furoyl)amino]-3-thenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13NO4S/c1-3-8-6-9(13(16)17)12(19-8)14-11(15)10-7(2)4-5-18-10/h4-6H,3H2,1-2H3,(H,14,15)(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
HIUJDIKEAISKNI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
279.05652907

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
279.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC(=C(S1)NC(=O)C2=C(C=CO2)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC(=C(S1)NC(=O)C2=C(C=CO2)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.05652907

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  7  8
1  8  8
10  11  8
12  13  8
13  16  8
16  19  8
2  12  8
2  19  8
7  11  8
8  10  8

$$$$