19187810
  -OEChem-04252421412D

 47 49  0     0  0  0  0  0  0999 V2000
    2.3660    0.1229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    1.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692   -0.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -2.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069    5.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    3.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.6545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203   -0.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    3.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    4.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159    4.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249    5.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    5.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -1.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    0.8671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -1.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8089   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    2.5897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -0.5686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5242    0.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6486    0.3528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.3790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.2259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6803    3.8755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146    5.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    6.5359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 21  2  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 17  2  0  0  0  0
  6 25  1  0  0  0  0
  6 29  1  0  0  0  0
  7 24  2  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 33  1  0  0  0  0
  9 21  1  0  0  0  0
  9 24  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  2  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19187810

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
597

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAAAB8AAAHgQQAAAADASl2AKzj4LABEiMAqnS2AKDCIBlKBkIiBHGTMiOJjrktb+HOajuwRN46eeY3/KOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N2O5S2/c1-3-26-19(24)16-14(12-6-8-13(25-2)9-7-12)11-29-18(16)22-20(28)21-17(23)15-5-4-10-27-15/h4-11H,3H2,1-2H3,(H2,21,22,23,28)

> <PUBCHEM_IUPAC_INCHIKEY>
CWTSFMAZRQKLHH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
430.06571403

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
430.5

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

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

> <PUBCHEM_CACTVS_TPSA>
150

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.06571403

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  13  8
1  14  8
10  11  8
10  14  8
11  13  8
12  15  8
12  16  8
15  18  8
16  19  8
18  20  8
19  20  8
25  27  8
27  28  8
28  29  8
6  25  8
6  29  8

$$$$