22200188
  -OEChem-05052412492D

 55 58  0     0  0  0  0  0  0999 V2000
    4.6783    0.0683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -4.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    3.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3497   -4.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.5911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3497   -2.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3007   -2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3007   -3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    4.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   -1.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   -2.1236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -0.6470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -0.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -2.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -3.2016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2368   -2.1236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2368   -1.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    0.2191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    0.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.4100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1581   -2.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8023   -2.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8023   -4.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211    4.1305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244    4.9124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    4.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  2  0  0  0  0
  3 24  2  0  0  0  0
  4 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6 25  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 49  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 19  2  0  0  0  0
 13 21  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  2  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22200188

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
655

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAA8QAAAAAAAAEgB4AAAHgQQAAAADATh2AYyjYPABEiMAqnS2AKDCIBlKBkIiBHOTMgOZjrktb+XGajm1hH46ceY3+KOgAAAAAAAAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-1-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-[4-(2-furoyl)piperazino]acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N3O5S/c1-28-21(27)18-14-5-2-3-7-16(14)30-19(18)22-17(25)13-23-8-10-24(11-9-23)20(26)15-6-4-12-29-15/h4,6,12H,2-3,5,7-11,13H2,1H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
RREQXJYLRYGKET-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
431.15149208

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
431.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=C(SC2=C1CCCC2)NC(=O)CN3CCN(CC3)C(=O)C4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=C(SC2=C1CCCC2)NC(=O)CN3CCN(CC3)C(=O)C4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.15149208

> <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  19  8
1  22  8
13  19  8
13  21  8
21  22  8
26  27  8
27  28  8
28  29  8
5  26  8
5  29  8

$$$$