4509898
  -OEChem-05092412242D

 38 39  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
    3.4863   -0.5211    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
    5.9543   -2.7594    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
    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
    4.9543   -2.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353   -4.4819    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
    6.3203    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
    8.9659    2.8728    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
    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
    7.0561   -3.9151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9728   -3.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898   -3.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5689   -4.2297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8832   -5.0483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017   -4.7341    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
    9.0948    2.2663    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
    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
    9.3872    5.0483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  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 21  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 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  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 20  2  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4509898

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
463

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABgAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQYAAAADASh2AIzjYLiBEiMAqnS2AKDCIBlKBteqBnGTMiOJjrktZ+HGaj2wBNo6eeYXwAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 5-ethyl-2-[(furan-2-carbonylamino)carbamothioylamino]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 5-ethyl-2-[(furan-2-carbonylamino)carbamothioylamino]thiophene-3-carboxylate

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
KQJWOZIYEZPEOI-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>
CCC1=CC(=C(S1)NC(=S)NNC(=O)C2=CC=CO2)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC(=C(S1)NC(=S)NNC(=O)C2=CC=CO2)C(=O)OC

> <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  10  8
1  13  8
10  14  8
12  13  8
12  14  8
18  20  8
20  22  8
22  23  8
5  18  8
5  23  8

$$$$