43356732
  -OEChem-05132406102D

 35 36  0     0  0  0  0  0  0999 V2000
    5.9019   -2.2946    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679    1.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -2.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249   -0.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -0.7068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -3.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -2.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929   -3.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051   -4.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4589    2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589    0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467    3.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807   -4.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6400    4.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559   -0.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035   -3.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -4.5562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067   -4.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4774    2.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607    3.4878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6791   -4.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451   -4.5562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822   -3.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945    2.8337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    1.1894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    4.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3878    4.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    3.8024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 19  1  0  0  0  0
  3 35  1  0  0  0  0
  4 15  2  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
 10 16  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43356732

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
389

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQCAAADASB2AAyjYLABkiMAqHSWAKDCIBlKBkIiBHGTMgOJjrktb+HWajmxBH4+ceY3wLugAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(5-ethylfuran-2-carbonyl)amino]-4,5-dimethyl-thiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(5-ethyl-2-furanyl)-oxomethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(5-ethylfuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-[(5-ethylfuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(5-ethylfuran-2-yl)carbonylamino]-4,5-dimethyl-thiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(5-ethyl-2-furoyl)amino]-4,5-dimethyl-3-thenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15NO4S/c1-4-9-5-6-10(19-9)12(16)15-13-11(14(17)18)7(2)8(3)20-13/h5-6H,4H2,1-3H3,(H,15,16)(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
ACBUUURDOJUXSC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
293.07217913

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
293.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(O1)C(=O)NC2=C(C(=C(S2)C)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(O1)C(=O)NC2=C(C(=C(S2)C)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.07217913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  10  8
1  9  8
12  17  8
13  18  8
17  18  8
2  12  8
2  13  8
7  10  8
7  8  8
8  9  8

$$$$