56692817
  -OEChem-05092409392D

 40 41  0     0  0  0  0  0  0999 V2000
    4.5823   -1.0036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    2.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    2.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456    0.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -1.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    0.2564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    0.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366   -0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3456   -0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546   -0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8456    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    0.8461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    0.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -0.3332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -3.1722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153   -2.3795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713    0.8629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119   -3.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490   -4.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151   -3.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    2.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    3.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3456   -1.3115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    4.0722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    3.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    2.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7443   -0.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2100    1.3490    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 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  2  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6 17  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56692817

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
469

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQAAAADASh2AIyjYLABEiMAqnS2AKDCIBlKBkIiBHGTMgOJjrktb+HGajmxBH46ceY32KugAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-furanyl(oxo)methyl]amino]-4-methyl-5-(1-oxopropyl)-3-thiophenecarboxylic acid ethyl ester

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17NO5S/c1-4-10(18)13-9(3)12(16(20)21-5-2)15(23-13)17-14(19)11-7-6-8-22-11/h6-8H,4-5H2,1-3H3,(H,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
BFTLDOPLPPNKOK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
335.08274382

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
335.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)C1=C(C(=C(S1)NC(=O)C2=CC=CO2)C(=O)OCC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)C1=C(C(=C(S1)NC(=O)C2=CC=CO2)C(=O)OCC)C

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.08274382

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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
18  20  8
20  22  8
22  23  8
5  18  8
5  23  8
8  10  8
8  9  8
9  11  8

$$$$