3509736
  -OEChem-05102410562D

 38 39  0     0  0  0  0  0  0999 V2000
    6.2633   -1.3810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5113    2.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366   -3.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -0.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    0.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353   -4.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    0.2068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -3.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -3.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1293    2.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203    3.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8203    3.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325    4.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244   -3.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -2.7767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -3.6427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681   -3.5055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173    0.5168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7190    2.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1847    3.7472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341    4.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    4.5562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309    3.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.2405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228   -4.2100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888   -4.3472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6260   -3.4812    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 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 17  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7 17  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  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 17  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
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3509736

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
485

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQAAAADASB2AIyjYLABEiMAqHSWAKDCIBlKBkIiBHGTMgOJjrktb+HGajmxBH46ceYPwpugAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15NO6S/c1-7-5-6-9(22-7)12(17)16-13-10(14(18)20-3)8(2)11(23-13)15(19)21-4/h5-6H,1-4H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
UGFQRACSINKJFP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
337.06200837

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15NO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
337.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(O1)C(=O)NC2=C(C(=C(S2)C(=O)OC)C)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(O1)C(=O)NC2=C(C(=C(S2)C(=O)OC)C)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.06200837

> <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  11  8
1  12  8
10  11  8
16  18  8
18  20  8
19  20  8
2  16  8
2  19  8
9  10  8
9  12  8

$$$$