22200192
  -OEChem-05092410042D

 54 56  0     0  0  0  0  0  0999 V2000
    7.0943    1.7890    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -4.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -3.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7500    4.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1647    1.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911    3.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3457    3.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -4.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853    3.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -5.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    3.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7634    2.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -5.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6702    4.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421    3.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7579    2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069    5.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1592    1.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253   -1.4119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -0.7216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -0.7216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.4119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -2.8869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253   -2.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -2.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -2.8869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    0.7784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381    0.0881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    2.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -5.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -6.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -4.5758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2366    4.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9223    4.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    4.5639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218    5.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    5.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920    5.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0944    0.7930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7758    1.3447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2240    2.0262    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
  5 28  1  0  0  0  0
  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
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 21 28  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22200192

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
698

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAsAAAAAAAAAAAB4AAAHgQQAAAADATh2AYyjYPABEiMAqnS2AKDCIBlKBkIiBHOTMgOZjrktb+XGajm1hH46caYNwoOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dimethyl 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 dimethyl ester

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethyl 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 dimethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3O7S/c1-12-15(19(26)28-2)17(31-16(12)20(27)29-3)21-14(24)11-22-6-8-23(9-7-22)18(25)13-5-4-10-30-13/h4-5,10H,6-9,11H2,1-3H3,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
KIMUQEKNGOXCEC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
449.12567125

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
449.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=C1C(=O)OC)NC(=O)CN2CCN(CC2)C(=O)C3=CC=CO3)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=C1C(=O)OC)NC(=O)CN2CCN(CC2)C(=O)C3=CC=CO3)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.12567125

> <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>
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

$$$$