43356707
  -OEChem-04252400462D

 36 37  0     0  0  0  0  0  0999 V2000
    5.9019   -2.6991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6400    3.6501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679    0.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -3.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249   -1.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -1.1113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -3.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -2.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929   -3.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051   -4.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807   -4.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589    0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4589    1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    0.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467    2.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277    4.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559   -0.8013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035   -4.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -4.9607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067   -4.8236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6791   -4.8236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451   -4.9607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822   -4.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    0.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945    2.4292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4774    2.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607    3.0833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7293    4.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922    4.9607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7261    4.8236    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 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43356707

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
406

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABgAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQCAAADASF2ACyjYLABkiMAqHSWAKDCIBlKBkIiBHGTMgOJjrktb+HWajmxBH4+ceYHwJugAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15NO4S2/c1-7-8(2)21-13(11(7)14(17)18)15-12(16)10-5-4-9(19-10)6-20-3/h4-5H,6H2,1-3H3,(H,15,16)(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
AQHVVVQFLSYRAA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
325.04425031

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15NO4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
325.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=C1C(=O)O)NC(=O)C2=CC=C(O2)CSC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=C1C(=O)O)NC(=O)C2=CC=C(O2)CSC)C

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.04425031

> <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
14  18  8
16  19  8
18  19  8
3  14  8
3  16  8
8  11  8
8  9  8
9  10  8

$$$$