22200187
  -OEChem-05072414062D

 60 62  0     0  0  0  0  0  0999 V2000
    7.0943    1.2999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -4.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -4.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7500    4.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1647    1.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911    3.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3457    2.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -4.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -4.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853    2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -5.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    2.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7634    2.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6702    3.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421    3.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7579    1.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069    5.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1592    0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2148    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5659    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253   -1.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -1.2107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -1.2107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -3.3759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253   -2.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -2.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -3.3759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    0.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381   -0.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    1.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -6.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -6.5622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -5.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2366    3.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9223    4.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    4.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    5.2499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784    4.4918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7608    1.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1160    1.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8213    5.8668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3437    6.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    6.1247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9996   -0.2452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181   -0.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1323    0.2591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 18  2  0  0  0  0
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  5 30  1  0  0  0  0
  6 29  1  0  0  0  0
  6 31  1  0  0  0  0
  7 28  2  0  0  0  0
  8 29  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
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 11 20  1  0  0  0  0
 11 44  1  0  0  0  0
 12 14  1  0  0  0  0
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 14 39  1  0  0  0  0
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 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
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 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
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 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22200187

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
729

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAsAAAAAAAAAAAB4AAAHgQQAAAADATh2AYyjYPABEiMAqnS2AKDCIBlKBkIiBHOTMgOZjrktb+XGajm1hH46caYNwoOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl 5-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-3-methyl-thiophene-2,4-dicarboxylate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
diethyl 5-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
diethyl 5-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[[2-[4-(2-furoyl)piperazino]acetyl]amino]-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N3O7S/c1-4-30-21(28)17-14(3)18(22(29)31-5-2)33-19(17)23-16(26)13-24-8-10-25(11-9-24)20(27)15-7-6-12-32-15/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
KDRVFBYKGWAMRM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
477.15697138

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N3O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
477.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)CN2CCN(CC2)C(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)CN2CCN(CC2)C(=O)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.15697138

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  20  8
1  24  8
19  22  8
20  21  8
21  23  8
22  25  8
23  24  8
25  26  8
3  19  8
3  26  8

$$$$