
 CHEMBL1916230

 58 60  0  0  0  0  0  0  0  0999 V2000
    0.8743    7.7768    3.9055 C   0  0  0  0  0
    2.3830    7.7720    4.0569 C   0  0  0  0  0
    3.0075    7.4679    2.8026 O   0  0  0  0  0
    3.2055    6.1480    2.5340 C   0  0  0  0  0
    2.8348    5.2421    3.2744 O   0  0  0  0  0
    3.8916    5.9428    1.3402 N   0  0  0  0  0
    4.4512    4.6117    1.1353 C   0  0  0  0  0
    4.8345    4.3451   -0.3169 C   0  0  0  0  0
    5.7646    5.4464   -0.8758 C   0  0  0  0  0
    4.9494    6.7512   -0.7650 C   0  0  0  0  0
    4.5649    7.0604    0.6786 C   0  0  0  0  0
    7.0796    5.5195   -0.1833 N   0  0  0  0  0
    7.8101    4.2416   -0.1312 C   0  0  0  0  0
    8.2945    3.7747   -1.5023 C   0  0  0  0  0
    9.2052    4.8156   -2.1399 C   0  0  0  0  0
    8.6152    6.2328   -2.1053 C   0  0  0  0  0
    7.9901    6.5544   -0.7243 C   0  0  0  0  0
    9.6825    7.1759   -2.4361 N   0  0  0  0  0
    9.4465    8.4330   -2.9484 C   0  0  0  0  0
    8.3269    8.8628   -3.2009 O   0  0  0  0  0
   10.6615    9.2805   -3.1445 C   0  0  0  0  0
   11.9262    8.7146   -3.3602 C   0  0  0  0  0
   13.0501    9.5327   -3.5013 C   0  0  0  0  0
   12.9237   10.9254   -3.4541 C   0  0  0  0  0
   11.6568   11.4890   -3.2558 C   0  0  0  0  0
   10.5302   10.6721   -3.1109 C   0  0  0  0  0
   14.1431   11.7932   -3.5642 C   0  0  0  0  0
    0.3923    8.0657    4.8438 H   0  0  0  0  0
    0.5057    6.7889    3.6123 H   0  0  0  0  0
    0.5693    8.4772    3.1213 H   0  0  0  0  0
    2.7060    7.0814    4.8445 H   0  0  0  0  0
    2.7259    8.7701    4.3489 H   0  0  0  0  0
    3.7239    3.8579    1.4593 H   0  0  0  0  0
    5.3222    4.5156    1.7950 H   0  0  0  0  0
    5.2731    3.3471   -0.4170 H   0  0  0  0  0
    3.9183    4.3168   -0.9228 H   0  0  0  0  0
    5.9189    5.2410   -1.9418 H   0  0  0  0  0
    5.4738    7.6031   -1.2077 H   0  0  0  0  0
    4.0295    6.6395   -1.3564 H   0  0  0  0  0
    5.4484    7.3149    1.2754 H   0  0  0  0  0
    3.9070    7.9364    0.6842 H   0  0  0  0  0
    7.2209    3.4567    0.3516 H   0  0  0  0  0
    8.6790    4.3657    0.5302 H   0  0  0  0  0
    8.8453    2.8332   -1.3933 H   0  0  0  0  0
    7.4461    3.5633   -2.1626 H   0  0  0  0  0
   10.1655    4.8037   -1.6065 H   0  0  0  0  0
    9.4310    4.5312   -3.1750 H   0  0  0  0  0
    7.8367    6.3200   -2.8733 H   0  0  0  0  0
    8.8049    6.6849    0.0028 H   0  0  0  0  0
    7.5107    7.5384   -0.7470 H   0  0  0  0  0
   10.5808    7.0132   -2.0014 H   0  0  0  0  0
   12.0559    7.6393   -3.4411 H   0  0  0  0  0
   14.0259    9.0761   -3.6552 H   0  0  0  0  0
   11.5368   12.5696   -3.2123 H   0  0  0  0  0
    9.5522   11.1252   -2.9613 H   0  0  0  0  0
   13.8812   12.8066   -3.8850 H   0  0  0  0  0
   14.8407   11.3867   -4.3043 H   0  0  0  0  0
   14.6483   11.8517   -2.5949 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  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 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 48  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 55  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1916230

>  <PubChem CID>
46872060

>  <Formula>
C21H31N3O3

>  <Molecular Weight>
373.497000

>  <IUPAC Name>
ethyl 4-[(3R)-3-[(4-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C21H31N3O3/c1-3-27-21(26)23-13-10-19(11-14-23)24-12-4-5-18(15-24)22-20(25)17-8-6-16(2)7-9-17/h6-9,18-19H,3-5,10-15H2,1-2H3,(H,22,25)/t18-/m1/s1

>  <InChI Key>
JKJPQSZAVSDSPV-GOSISDBHSA-N

