
 CHEMBL1916232

 52 54  0  0  0  0  0  0  0  0999 V2000
    2.3654    5.2788    5.0000 C   0  0  0  0  0
    1.5839    5.0696    3.7161 C   0  0  0  0  0
    2.4979    4.8932    2.6263 O   0  0  0  0  0
    2.8964    6.0258    1.9853 C   0  0  0  0  0
    2.4863    7.1456    2.2667 O   0  0  0  0  0
    3.8255    5.7641    0.9836 N   0  0  0  0  0
    4.5498    4.4966    0.9499 C   0  0  0  0  0
    5.1336    4.1949   -0.4257 C   0  0  0  0  0
    5.9939    5.3601   -0.9623 C   0  0  0  0  0
    5.0443    6.5788   -1.0125 C   0  0  0  0  0
    4.4822    6.9122    0.3659 C   0  0  0  0  0
    7.2277    5.6220   -0.1685 N   0  0  0  0  0
    8.0945    4.4456    0.0312 C   0  0  0  0  0
    8.8164    3.9829   -1.2373 C   0  0  0  0  0
    9.6304    5.1167   -1.8587 C   0  0  0  0  0
    8.7645    6.3653   -2.0523 C   0  0  0  0  0
    8.0531    6.7220   -0.7239 C   0  0  0  0  0
    9.5604    7.4682   -2.5717 N   0  0  0  0  0
    8.9577    8.5181   -3.2484 C   0  0  0  0  0
    7.7418    8.5420   -3.4234 O   0  0  0  0  0
    9.8736    9.5506   -3.7116 C   0  0  0  0  0
   11.2340    9.4854   -3.9609 C   0  0  0  0  0
   11.7642   10.7220   -4.4351 C   0  0  0  0  0
   10.7951   11.6936   -4.5302 C   0  0  0  0  0
    9.2571   11.1131   -4.0655 S   0  0  0  0  0
    1.6923    5.3538    5.8583 H   0  0  0  0  0
    2.9686    6.1902    4.9454 H   0  0  0  0  0
    3.0589    4.4483    5.1650 H   0  0  0  0  0
    0.8823    5.8907    3.5325 H   0  0  0  0  0
    0.9915    4.1517    3.7908 H   0  0  0  0  0
    3.8830    3.6742    1.2325 H   0  0  0  0  0
    5.3373    4.5468    1.7110 H   0  0  0  0  0
    5.6864    3.2509   -0.4077 H   0  0  0  0  0
    4.3035    4.0267   -1.1264 H   0  0  0  0  0
    6.2650    5.1060   -1.9933 H   0  0  0  0  0
    5.5221    7.4601   -1.4493 H   0  0  0  0  0
    4.2079    6.3431   -1.6851 H   0  0  0  0  0
    5.2735    7.2489    1.0461 H   0  0  0  0  0
    3.7669    7.7375    0.2726 H   0  0  0  0  0
    7.5477    3.6111    0.4796 H   0  0  0  0  0
    8.8492    4.7051    0.7867 H   0  0  0  0  0
    9.4840    3.1483   -0.9945 H   0  0  0  0  0
    8.0920    3.6039   -1.9678 H   0  0  0  0  0
   10.4826    5.3499   -1.2074 H   0  0  0  0  0
   10.0509    4.7925   -2.8177 H   0  0  0  0  0
    8.0080    6.1434   -2.8141 H   0  0  0  0  0
    8.8153    6.9839    0.0241 H   0  0  0  0  0
    7.4727    7.6439   -0.8271 H   0  0  0  0  0
   10.5023    7.5964   -2.2295 H   0  0  0  0  0
   11.8274    8.5865   -3.8414 H   0  0  0  0  0
   12.8006   10.8873   -4.7018 H   0  0  0  0  0
   10.9104   12.7171   -4.8616 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 46  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1916232

>  <PubChem CID>
46873654

>  <Formula>
C18H27N3O3S

>  <Molecular Weight>
365.492000

>  <IUPAC Name>
ethyl 4-[(3R)-3-(thiophene-2-carbonylamino)piperidin-1-yl]piperidine-1-carboxylate

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)N1CCC(CC1)N2CCCC(C2)NC(=O)C3=CC=CS3

>  <Isomeric SMILES>
CCOC(=O)N1CCC(CC1)N2CCC[C@H](C2)NC(=O)C3=CC=CS3

>  <InChI Std. ID>
InChI=1S/C18H27N3O3S/c1-2-24-18(23)20-10-7-15(8-11-20)21-9-3-5-14(13-21)19-17(22)16-6-4-12-25-16/h4,6,12,14-15H,2-3,5,7-11,13H2,1H3,(H,19,22)/t14-/m1/s1

>  <InChI Key>
NQGIVGGFNIKUAD-CQSZACIVSA-N

