63114029
  -OEChem-04242418012D

 37 38  0     0  0  0  0  0  0999 V2000
    4.2601   -1.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2176    0.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554   -1.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    1.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -0.5250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.1648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086   -0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -2.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223    0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7176   -1.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5266   -0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2176    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689   -1.5758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486   -1.7415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.4248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.0268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.7545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.7355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -2.5984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0287    0.3243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5512    1.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8158    0.5821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7176   -2.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1162   -1.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5820    0.5676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    2.2339    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 21  1  0  0  0  0
  3 13  2  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5 18  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63114029

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
406

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQCAAADATh2AYzjYPABkiMAqjS2ACDCIBlKBkIiBGOTMiOJjrktbuHWajuxhN4+eaYEQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[2-furylmethyl(methyl)carbamoyl]amino]-4,5-dimethyl-thiophene-3-carboxylic acid

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-4,5-dimethyl-thiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-furfuryl(methyl)carbamoyl]amino]-4,5-dimethyl-3-thenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N2O4S/c1-8-9(2)21-12(11(8)13(17)18)15-14(19)16(3)7-10-5-4-6-20-10/h4-6H,7H2,1-3H3,(H,15,19)(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
ZDORBRRCSIVZCV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
308.08307817

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
308.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=C1C(=O)O)NC(=O)N(C)CC2=CC=CO2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=C1C(=O)O)NC(=O)N(C)CC2=CC=CO2)C

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.08307817

> <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  11  8
15  19  8
19  20  8
2  15  8
2  21  8
20  21  8
8  11  8
8  9  8
9  10  8

$$$$