20176408
  -OEChem-04252406592D

 58 60  0     0  0  0  0  0  0999 V2000
    7.9295   -0.9705    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064   -2.5583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0340    5.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -2.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2797   -4.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -1.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785   -5.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    2.5295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    0.5295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -0.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974    2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295    2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0634   -0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1974   -1.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3884   -2.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5122    4.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0122    5.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974   -3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096   -4.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -2.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2852   -4.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -2.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675   -5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8620   -4.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    2.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868    1.9218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401    1.9218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1415    2.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868    1.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    0.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1415    0.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401    1.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8514    4.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4529    3.4218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605   -0.6605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9719    3.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1288    4.3011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2643    5.7983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   -3.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452   -4.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112   -4.6828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -2.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3103   -5.2946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0384   -5.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -2.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -3.6934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -3.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9268   -5.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4786   -4.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7972   -4.3017    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
  6 26  2  0  0  0  0
  7 27  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
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  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
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 18 20  2  0  0  0  0
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 23 45  1  0  0  0  0
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 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
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 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
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 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20176408

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAAsAAAAAAAAAAAB4AAAHgQQAAAADATh2AYzjYPABEiMAqjSyACDCIBlKBkIiBGOTMiOZjrktbuXGajuwBP46eaYNwoOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl 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 diethyl ester

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethyl 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 diethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27N3O5S2/c1-4-27-19(25)16-14(3)17(20(26)28-5-2)31-18(16)22-21(30)24-10-8-23(9-11-24)13-15-7-6-12-29-15/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,22,30)

> <PUBCHEM_IUPAC_INCHIKEY>
HGFAERSTKBMNNP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
465.13921332

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27N3O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
465.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)N2CCN(CC2)CC3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)N2CCN(CC2)CC3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.13921332

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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

$$$$