2206637
  -OEChem-05062417572D

 41 42  0     0  0  0  0  0  0999 V2000
    6.2633   -1.8083    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863   -0.2205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366   -3.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -0.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353   -4.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569    4.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -0.2205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    1.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    1.7795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -2.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -1.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -2.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    2.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244   -4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6350    3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1350    4.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -3.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681   -3.9328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173    0.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    1.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7233    1.4695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.2697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948    2.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228   -4.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888   -4.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6260   -3.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2516    3.5511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3872    5.0483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 19  2  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  8 21  2  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 31  1  0  0  0  0
 11 21  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  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 25  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2206637

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
576

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABgAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQYAAAADASh2AIzjYLiBEiMAqnS2AKDCIBlKBseqBHGTMiOJjrktZ+HGaj2wBNo6eaYNwoOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
dimethyl 5-[(furan-2-carbonylamino)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
dimethyl 5-[(furan-2-carbonylamino)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15N3O6S2/c1-7-9(13(20)22-2)12(26-10(7)14(21)23-3)16-15(25)18-17-11(19)8-5-4-6-24-8/h4-6H,1-3H3,(H,17,19)(H2,16,18,25)

> <PUBCHEM_IUPAC_INCHIKEY>
BIWDIJBFRXMYFA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
397.04022755

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15N3O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
397.4

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

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

> <PUBCHEM_CACTVS_TPSA>
179

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.04022755

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  14  8
1  15  8
12  13  8
12  15  8
13  14  8
20  23  8
23  25  8
25  26  8
7  20  8
7  26  8

$$$$