7027213
  -OEChem-05042416232D

 36 37  0     0  0  0  0  0  0999 V2000
    4.5823   -0.1069    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456    1.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    2.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -0.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    1.1532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    2.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    0.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    0.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366    0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -2.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3456    0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -3.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546    0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8456    1.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    1.7429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    1.3448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    0.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713    1.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828   -2.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -2.9851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    3.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794    2.6220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3456   -0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -3.8042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724   -4.1184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -3.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7443    0.6015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2100    2.2458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  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 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 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
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7027213

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQAAAADASh2AIyjYLABEiMAqnS2AKDCIBlKBkIiBHGTMgOJjrk9b+HGajkxBH46caYFwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14N2O5S/c1-3-20-14(19)10-7(2)9(11(15)17)13(22-10)16-12(18)8-5-4-6-21-8/h4-6H,3H2,1-2H3,(H2,15,17)(H,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
QYVIPWHSRIILBU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
322.06234272

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
322.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(C(=C(S1)NC(=O)C2=CC=CO2)C(=O)N)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(C(=C(S1)NC(=O)C2=CC=CO2)C(=O)N)C

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.06234272

> <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  11  8
1  12  8
10  11  8
17  19  8
19  21  8
21  22  8
3  17  8
3  22  8
9  10  8
9  12  8

$$$$