29678670
  -OEChem-04232410552D

 38 39  0     0  0  0  0  0  0999 V2000
    4.2601   -1.8649    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5234   -0.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554   -2.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.6048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0234   -1.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8324   -0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0234   -2.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -1.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490    0.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -2.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -3.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4220   -1.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034   -2.5527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0234   -3.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6434   -2.5527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046    2.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061    2.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8878    0.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    3.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    2.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180    2.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  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 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
M  END
> <PUBCHEM_COMPOUND_CID>
29678670

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQAAAADASh2AIyjYLABEiMAqnS2AKDCIBlKBkIiBHGTMgOJjrktb+HGajmxBH46caYFwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4,5-dimethyl-2-[(3-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4,5-dimethyl-2-[(3-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 4,5-dimethyl-2-[(3-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4,5-dimethyl-2-[(3-methylfuran-2-yl)carbonylamino]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,5-dimethyl-2-[(3-methyl-2-furoyl)amino]thiophene-3-carboxylic acid ethyl ester

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

> <PUBCHEM_IUPAC_INCHIKEY>
QPKIVDJUOKGPGN-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>
CCOC(=O)C1=C(SC(=C1C)C)NC(=O)C2=C(C=CO2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC(=C1C)C)NC(=O)C2=C(C=CO2)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  9  8
15  16  8
16  17  8
17  20  8
3  15  8
3  20  8
7  10  8
7  8  8
8  9  8

$$$$