22195984
  -OEChem-05132420202D

 61 63  0     0  0  0  0  0  0999 V2000
    5.4716   -1.2999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3852    0.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9749   -3.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -2.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1172    3.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1172    1.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512   -1.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3025   -2.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -2.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958   -3.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5938    2.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1953    3.3759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5067    4.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3293   -0.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    0.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7882   -1.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    6.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3181    6.5622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1825    5.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4336   -0.2591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 25  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
22195984

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
658

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAsAAAAAAAAAAAB4AAAHgQQAAAADATh2AYyjYPABEiMAqnS2ACDCIBlKBkIiBGOTMgOZjrktbuXGajm1BH46caYNwoOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29N3O6S/c1-4-29-21(27)18-15(3)19(22(28)30-5-2)32-20(18)23-17(26)14-25-10-8-24(9-11-25)13-16-7-6-12-31-16/h6-7,12H,4-5,8-11,13-14H2,1-3H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
FJEOSOWLZUZVRA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
463.17770683

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
463.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)CN2CCN(CC2)CC3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)CN2CCN(CC2)CC3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
463.17770683

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  25  8
17  19  8
19  21  8
2  17  8
2  22  8
20  23  8
21  22  8
23  24  8
24  25  8

$$$$