19686846
  -OEChem-04262409292D

 51 53  0     0  0  0  0  0  0999 V2000
    6.2633   -2.5583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863   -0.9705    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    4.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2908    5.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366   -4.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -1.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353   -5.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    0.5295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    2.5295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -0.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1863    2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203   -0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    3.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    4.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -1.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0999    3.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -4.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -2.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7690    4.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690    5.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -4.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244   -5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422    0.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984    0.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    1.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422    2.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.9218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    1.9218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984    2.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173   -0.6605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2288    3.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -3.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -4.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681   -4.6828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3856    4.3011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212    5.7983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -2.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -2.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -3.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228   -5.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888   -5.5244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6260   -4.6584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 18  1  0  0  0  0
  4 27  1  0  0  0  0
  5 25  1  0  0  0  0
  5 29  1  0  0  0  0
  6 28  1  0  0  0  0
  6 30  1  0  0  0  0
  7 25  2  0  0  0  0
  8 28  2  0  0  0  0
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  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
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 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
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 13 33  1  0  0  0  0
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 14 36  1  0  0  0  0
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 18 23  2  0  0  0  0
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 21 22  2  0  0  0  0
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 22 28  1  0  0  0  0
 23 26  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
19686846

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
685

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAAsAAAAAAAAAAAB4AAAHgQQAAAADATh2AYzjYPABEiMAqnS2AKDCIBlKBkIiBHOTMiOZjrktb+XGajuxhP46eaYNwoOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dimethyl 5-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-3-methyl-thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-sulfanylidenemethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid dimethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dimethyl 5-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
dimethyl 5-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethyl 5-[[4-(furan-2-ylcarbonyl)piperazin-1-yl]carbothioylamino]-3-methyl-thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[[4-(2-furoyl)piperazine-1-carbothioyl]amino]-3-methyl-thiophene-2,4-dicarboxylic acid dimethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N3O6S2/c1-11-13(17(24)26-2)15(30-14(11)18(25)27-3)20-19(29)22-8-6-21(7-9-22)16(23)12-5-4-10-28-12/h4-5,10H,6-9H2,1-3H3,(H,20,29)

> <PUBCHEM_IUPAC_INCHIKEY>
IFRQZVGKXFFBQX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
451.08717775

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N3O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
451.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)C(=O)C3=CC=CO3)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)C(=O)C3=CC=CO3)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
162

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.08717775

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  19  8
1  22  8
18  23  8
19  20  8
20  21  8
21  22  8
23  26  8
26  27  8
4  18  8
4  27  8

$$$$