786593
  -OEChem-05142422222D

 38 39  0     0  0  0  0  0  0999 V2000
    4.2601   -1.4081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    1.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0234   -1.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554   -1.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.1481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5234    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8324   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -1.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -2.5639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.0435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.7377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -3.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -3.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454   -2.8785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490    0.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046    2.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061    3.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1589    0.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    3.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    3.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180    2.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8878    0.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4220   -0.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  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 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
786593

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQAAAADASh2AIyjYLABEiMAqnS2AKDCIBlKBkIiBHGTMgOJjrktb+HGajmxBH46ceYXwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17NO4S/c1-4-11-9(3)12(15(18)19-5-2)14(21-11)16-13(17)10-7-6-8-20-10/h6-8H,4-5H2,1-3H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
QUWHPOQIZGMSKP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
307.08782920

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
307.4

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

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

> <PUBCHEM_CACTVS_TPSA>
96.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.08782920

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  8  8
16  18  8
18  20  8
20  21  8
4  16  8
4  21  8
7  8  8
7  9  8
9  10  8

$$$$