20176407
  -OEChem-04182413302D

 52 54  0     0  0  0  0  0  0999 V2000
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    6.2633   -2.5583    0.0000 S   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
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    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    2.5295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4543   -0.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4543    2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3203   -0.4705    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
    8.0999    3.6228    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
    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
    5.9543   -3.5094    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
    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
    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
    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
    7.3984    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
    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
    6.1082    4.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7097    3.4218    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
    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
    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
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    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
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  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 27  1  0  0  0  0
  5 29  1  0  0  0  0
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 10 18  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
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 11 31  1  0  0  0  0
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 23 43  1  0  0  0  0
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 28 47  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
20176407

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
615

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAAsAAAAAAAAAAAB4AAAHgQQAAAADATh2AYzjYPABEiMAqjSyACDCIBlKBkIiBGOTMiOZjrktbuXGajuwBP46eaYNwoOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23N3O5S2/c1-12-14(17(23)25-2)16(29-15(12)18(24)26-3)20-19(28)22-8-6-21(7-9-22)11-13-5-4-10-27-13/h4-5,10H,6-9,11H2,1-3H3,(H,20,28)

> <PUBCHEM_IUPAC_INCHIKEY>
HWUADJWBNXMIOT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
437.10791319

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23N3O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
437.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)CC3=CC=CO3)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)CC3=CC=CO3)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.10791319

> <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>
17  19  8
18  20  8
19  22  8
2  18  8
2  24  8
20  21  8
21  24  8
22  23  8
3  17  8
3  23  8

$$$$