2329037
  -OEChem-05132406162D

 43 45  0     0  0  0  0  0  0999 V2000
    2.3660   -0.6271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    1.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692   -1.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -2.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069    4.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    2.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.1819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    1.9045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203   -1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    2.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    3.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159    3.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249    4.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    5.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -1.7697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    0.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.9759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.9759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -2.0745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8089   -1.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    1.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -1.3187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5242   -0.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6486   -0.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6803    3.1255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146    4.7697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    5.7859    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 20  2  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  2  0  0  0  0
  5 24  1  0  0  0  0
  5 27  1  0  0  0  0
  6 22  2  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 31  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  2  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2329037

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
554

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAAAB8AAAHgQQAAAADASl2AKzjYLABEiMAqnS2AKDCIBlKBkIiBHGTMiOJjrktb+HOajuwRN46eeY3+KOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-(furan-2-carbonylcarbamothioylamino)-4-phenyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[[2-furanyl(oxo)methyl]amino]-sulfanylidenemethyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-(furan-2-carbonylcarbamothioylamino)-4-phenylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-(furan-2-carbonylcarbamothioylamino)-4-phenylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-(furan-2-ylcarbonylcarbamothioylamino)-4-phenyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-furoylthiocarbamoylamino)-4-phenyl-thiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16N2O4S2/c1-2-24-18(23)15-13(12-7-4-3-5-8-12)11-27-17(15)21-19(26)20-16(22)14-9-6-10-25-14/h3-11H,2H2,1H3,(H2,20,21,22,26)

> <PUBCHEM_IUPAC_INCHIKEY>
DLTKPSFJFQDZIC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
400.05514934

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
400.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=S)NC(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=S)NC(=O)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.05514934

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  12  8
11  15  8
11  16  8
15  17  8
16  18  8
17  19  8
18  19  8
24  25  8
25  26  8
26  27  8
5  24  8
5  27  8
9  10  8
9  13  8

$$$$