22200193
  -OEChem-05102412182D

 52 54  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
    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
    9.1647    1.5141    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
    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
    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
    1.3834   -4.5758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7813    1.4493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8003    1.0125    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
  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 28  2  0  0  0  0
  7 29  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 41  1  0  0  0  0
 11 29  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
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 14 36  1  0  0  0  0
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 15 38  1  0  0  0  0
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 16 39  1  0  0  0  0
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 20 21  2  0  0  0  0
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 21 28  1  0  0  0  0
 22 25  1  0  0  0  0
 22 42  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 43  1  0  0  0  0
 26 47  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22200193

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
684

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAASJAAAAsAAAAAAAAAAAB4AAAHgQQAAAADATh2AYyjYPABEiMAqnS2AKDCIBlKBkIiBHOTMgOZjrktb+XGajm1hH46caYFwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
5-carbamoyl-2-[[2-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-1-oxoethyl]amino]-4-methyl-3-thiophenecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 5-carbamoyl-2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 5-carbamoyl-2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N4O6S/c1-11-14(19(27)28-2)17(30-15(11)16(20)25)21-13(24)10-22-5-7-23(8-6-22)18(26)12-4-3-9-29-12/h3-4,9H,5-8,10H2,1-2H3,(H2,20,25)(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
QFMIWJUXPKLXCT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
434.12600561

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N4O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
434.5

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

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

> <PUBCHEM_CACTVS_TPSA>
163

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.12600561

> <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  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

$$$$