56383856
  -OEChem-05072401342D

 60 62  0     0  0  0  0  0  0999 V2000
    8.0888    1.2999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -4.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636   -4.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -0.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446    4.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856    3.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -1.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -3.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    1.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -4.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -4.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    1.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2579    2.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2798    2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7579    2.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -5.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6647    3.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -5.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945   -5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367    3.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7525    1.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6592    3.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0014    5.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198   -1.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5213   -1.2107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652   -1.2107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666   -1.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5213   -3.3759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198   -2.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666   -2.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652   -3.3759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312    0.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326   -0.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723    1.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7079    4.4412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0631    3.9726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334   -6.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -6.5622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    1.3220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691    1.8738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8173    2.5552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7240    3.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2758    3.9920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5944    4.5438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -4.4086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -4.9604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -5.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    5.2499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729    4.4918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8158    5.8668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3382    6.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    6.1247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  2  0  0  0  0
  5 26  1  0  0  0  0
  5 30  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 42  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 28  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56383856

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
655

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAsAAAAAAAAAAAB4AAAHgQQAAAADATh2AYyjYPABEiMAqHSWAKDCIBlKBkIiBHOTMgOZjrktb+XGajm1hH46ceYHwJugAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29N3O5S/c1-5-16-15(4)31-20(19(16)22(28)29-6-2)23-18(26)13-24-9-11-25(12-10-24)21(27)17-8-7-14(3)30-17/h7-8H,5-6,9-13H2,1-4H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
WVNTZMLMORBHBZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
447.18279221

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
447.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(SC(=C1C(=O)OCC)NC(=O)CN2CCN(CC2)C(=O)C3=CC=C(O3)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(SC(=C1C(=O)OCC)NC(=O)CN2CCN(CC2)C(=O)C3=CC=C(O3)C)C

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.18279221

> <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  18  8
1  21  8
17  22  8
18  20  8
19  20  8
19  21  8
22  25  8
24  25  8
3  17  8
3  24  8

$$$$