16775100
  -OEChem-05092423502D

 32 33  0     0  0  0  0  0  0999 V2000
    5.9019   -1.4333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679    2.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -1.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249    0.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -0.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929    0.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -1.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -0.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929   -2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051   -3.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807   -3.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589    1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589    0.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    2.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -1.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    3.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4589    3.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559    0.4645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035   -2.8289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -3.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067   -3.5578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6791   -3.5578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451   -3.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822   -2.8289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945    3.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072    2.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    1.7417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904    1.3436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8233    3.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6018    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 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  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 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16775100

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
376

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQCAAADASh2AIyjYLABkiMAqnS2AKDCIBlKBkIiBHGTMgOJjrktb+HWajmxBH4+caYFwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13NO4S/c1-6-4-5-18-10(6)11(15)14-12-9(13(16)17)7(2)8(3)19-12/h4-5H,1-3H3,(H,14,15)(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
BBZZKXYYPHGEQI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
279.05652907

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
279.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(OC=C1)C(=O)NC2=C(C(=C(S2)C)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(OC=C1)C(=O)NC2=C(C(=C(S2)C)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.05652907

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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
13  15  8
15  17  8
17  19  8
2  13  8
2  19  8
7  10  8
7  8  8
8  9  8

$$$$