63616362
  -OEChem-05102406452D

 32 33  0     0  0  0  0  0  0999 V2000
    5.9019   -1.3810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679    2.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249    0.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -1.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -0.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929    0.2068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929   -2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807   -3.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739   -4.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589    1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4589    3.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    2.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    3.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467    4.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947   -3.4878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114   -2.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284   -2.8337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559    0.5168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2075   -3.8024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5218   -4.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3403   -4.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    2.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945    3.7472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5483    3.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4111    4.5562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451    4.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5495    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 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  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 12  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 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63616362

> <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>
AAADccByOABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQCAAADASB2AAyjYLABkiMAqHSWAKDCIBlKBlIiBnGTMgOJjrktb+HWajmxBH4+ceYXwJsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-ethyl-2-[(5-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)10-5-4-7(2)18-10/h4-6H,3H2,1-2H3,(H,14,15)(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
SVGLQBSTQLQTDV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <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=CC=C(O2)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC(=C(S1)NC(=O)C2=CC=C(O2)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
13  17  8
15  18  8
17  18  8
2  13  8
2  15  8
7  11  8
8  10  8

$$$$