5158593
  -OEChem-04262407512D

 38 39  0     0  0  0  0  0  0999 V2000
    6.2633   -2.2651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863   -0.6773    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -0.9779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569    3.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    2.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -0.6773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    1.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -3.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -3.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -1.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -4.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -4.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203   -0.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    2.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    2.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6350    3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1350    4.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -3.6607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -4.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681   -4.3896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405   -4.3896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9065   -4.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0436   -3.6607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173   -0.3673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    1.1327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7233    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.7265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -2.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948    1.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2516    3.0943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3872    4.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  2  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  2  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6 19  2  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 31  1  0  0  0  0
  9 19  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5158593

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
477

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABgAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQYAAAADASh2AIzjYLiBEiMAqnS2AKDCIBlKBseqBHGTMiOJjrktZ+HGaj2wBNo6eaYFwAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethyl-thiophene-3-carboxylate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[(furan-2-ylcarbonylamino)carbamothioylamino]-4,5-dimethyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-furoylamino)thiocarbamoylamino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15N3O4S2/c1-7-8(2)23-12(10(7)13(19)20-3)15-14(22)17-16-11(18)9-5-4-6-21-9/h4-6H,1-3H3,(H,16,18)(H2,15,17,22)

> <PUBCHEM_IUPAC_INCHIKEY>
LFAYTPYSHPZOKC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
353.05039832

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
353.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=C1C(=O)OC)NC(=S)NNC(=O)C2=CC=CO2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=C1C(=O)OC)NC(=S)NNC(=O)C2=CC=CO2)C

> <PUBCHEM_CACTVS_TPSA>
153

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.05039832

> <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  12  8
1  13  8
10  11  8
10  12  8
11  13  8
18  21  8
21  22  8
22  23  8
5  18  8
5  23  8

$$$$