19187808
  -OEChem-04192408312D

 46 48  0     0  0  0  0  0  0999 V2000
    2.3660   -0.1271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    1.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692   -0.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -2.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069    5.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    3.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.6819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203   -1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    3.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    4.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159    4.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249    5.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    5.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -1.2697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    0.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -5.6659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -5.6659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -1.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8089   -1.4087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    2.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -0.8186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5242    0.0570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6486    0.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6803    3.6255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146    5.2697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    6.2859    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 21  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  2  0  0  0  0
  5 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6 24  2  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 34  1  0  0  0  0
  8 21  1  0  0  0  0
  8 24  1  0  0  0  0
  8 40  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 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
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 15 31  1  0  0  0  0
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 16 18  1  0  0  0  0
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 18 33  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19187808

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAAAB8AAAHgQQAAAADASl2AKzjYLABEiMAqnS2AKDCIBlKBkIiBHGTMiOJjrktb+HOajuwRN46eeY3+KOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N2O4S2/c1-3-25-19(24)16-14(13-8-6-12(2)7-9-13)11-28-18(16)22-20(27)21-17(23)15-5-4-10-26-15/h4-11H,3H2,1-2H3,(H2,21,22,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
DFJPXULQQKJNCS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
414.07079941

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
414.5

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

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

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.07079941

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  14  8
11  15  8
14  17  8
15  18  8
16  17  8
16  18  8
25  26  8
26  27  8
27  28  8
5  25  8
5  28  8
9  10  8
9  13  8

$$$$