56382584
  -OEChem-04232402562D

 54 56  0     0  0  0  0  0  0999 V2000
    8.0888    1.7890    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -4.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636   -3.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    0.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446    4.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856    3.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -0.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -2.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    1.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -4.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    2.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -5.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2798    3.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2579    3.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7579    2.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -4.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945   -5.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6647    4.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367    3.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7525    2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0014    5.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198   -1.4119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5213   -0.7216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652   -0.7216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666   -1.4119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5213   -2.8869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198   -2.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666   -2.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652   -2.8869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312    0.7784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    0.0881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723    2.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334   -5.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -6.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2311    4.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9169    4.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0983    4.5639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    1.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691    2.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8173    3.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -3.9195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -4.4713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -5.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4163    5.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5407    5.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5866    5.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  2  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6 26  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  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 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 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 24  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 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
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56382584

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
625

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAsAAAAAAAAAAAB4AAAHgQQAAAADATB2AYyjYPABEiMAqHSWAKDCIBlKBkIiBHOTMgOZjrktb+XGajm1hH46ceYHwJugAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4,5-dimethyl-2-[[2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 4,5-dimethyl-2-[[2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4,5-dimethyl-2-[2-[4-(5-methylfuran-2-yl)carbonylpiperazin-1-yl]ethanoylamino]thiophene-3-carboxylate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25N3O5S/c1-12-5-6-15(28-12)19(25)23-9-7-22(8-10-23)11-16(24)21-18-17(20(26)27-4)13(2)14(3)29-18/h5-6H,7-11H2,1-4H3,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
FVMNXWRJNNONPR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
419.15149208

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
419.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(O1)C(=O)N2CCN(CC2)CC(=O)NC3=C(C(=C(S3)C)C)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(O1)C(=O)N2CCN(CC2)CC(=O)NC3=C(C(=C(S3)C)C)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.15149208

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  18  8
1  22  8
17  19  8
18  20  8
19  24  8
20  21  8
21  22  8
23  24  8
3  17  8
3  23  8

$$$$