675163
  -OEChem-05102423072D

 37 38  0     0  0  0  0  0  0999 V2000
    4.5823   -1.4081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    1.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3456   -1.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    1.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -1.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424   -0.1481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855   -0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8456    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    0.0435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -0.7377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713    0.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -3.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -3.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -2.8785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    2.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    3.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812    0.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    3.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    3.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    2.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2100    0.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7443   -0.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  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 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
675163

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
455

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQAAAADASh2AIyjYLABEiMAqnS2AKDCIBlKBkIiBHGTMgOJjrktb+HGajmxBH46ceYXwIugAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 5-acetyl-2-(furan-2-carbonylamino)-4-methyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-acetyl-2-[[2-furanyl(oxo)methyl]amino]-4-methyl-3-thiophenecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 5-acetyl-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 5-acetyl-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 5-ethanoyl-2-(furan-2-ylcarbonylamino)-4-methyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-acetyl-2-(2-furoylamino)-4-methyl-thiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15NO5S/c1-4-20-15(19)11-8(2)12(9(3)17)22-14(11)16-13(18)10-6-5-7-21-10/h5-7H,4H2,1-3H3,(H,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
QHARAXAJJINARP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
321.06709375

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
321.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)C)NC(=O)C2=CC=CO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)C)NC(=O)C2=CC=CO2

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.06709375

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  11  8
17  19  8
19  21  8
21  22  8
3  17  8
3  22  8
8  11  8
8  9  8
9  10  8

$$$$