
 CHEMBL2180518

 59 61  0  0  0  0  0  0  0  0999 V2000
    0.8359   -0.8322    0.3734 C   0  0  0  0  0
    2.3536   -0.7528    0.1782 C   0  0  0  0  0
    2.7414   -1.5029   -1.1011 C   0  0  0  0  0
    2.8454    0.7113    0.1275 C   0  0  0  0  0
    2.4631    1.4463    1.4431 C   0  0  0  0  0
    3.0559    1.1541    2.4877 O   0  0  0  0  0
    1.4119    2.3734    1.4263 N   0  0  0  0  0
    1.0925    3.1618    0.2323 C   0  0  0  0  0
   -0.2992    3.7908    0.2895 C   0  0  0  0  0
   -0.5345    4.5980    1.5805 C   0  0  0  0  0
   -0.2845    3.6191    2.7463 C   0  0  0  0  0
    1.1209    3.0264    2.7028 C   0  0  0  0  0
    0.2012    5.9383    1.6842 C   0  0  0  0  0
    0.3614    6.5742    2.9300 C   0  0  0  0  0
    0.9774    7.8265    3.0402 C   0  0  0  0  0
    1.4262    8.4799    1.9000 C   0  0  0  0  0
    1.2609    7.8908    0.6531 C   0  0  0  0  0
    0.6486    6.6355    0.5473 C   0  0  0  0  0
    2.1644   10.0274    2.0302 Cl  0  0  0  0  0
    4.2988    0.7749    0.0346 N   0  0  0  0  0
    4.8876    1.9477   -0.3375 C   0  0  0  0  0
    4.3096    2.8849   -0.8671 O   0  0  0  0  0
    6.1672    1.9370    0.0852 O   0  0  0  0  0
    6.7762    3.2224    0.2583 C   0  0  0  0  0
    7.1879    3.3794    1.7067 C   0  0  0  0  0
    8.2570    4.2199    2.0432 C   0  0  0  0  0
    8.6383    4.3836    3.3770 C   0  0  0  0  0
    7.9512    3.7166    4.3900 C   0  0  0  0  0
    6.8731    2.8973    4.0727 C   0  0  0  0  0
    6.4867    2.7392    2.7420 C   0  0  0  0  0
    0.5437   -0.4591    1.3604 H   0  0  0  0  0
    0.4865   -1.8680    0.3061 H   0  0  0  0  0
    0.3068   -0.2447   -0.3842 H   0  0  0  0  0
    2.8277   -1.2685    1.0244 H   0  0  0  0  0
    2.3395   -1.0035   -1.9891 H   0  0  0  0  0
    2.3552   -2.5276   -1.0847 H   0  0  0  0  0
    3.8291   -1.5658   -1.2089 H   0  0  0  0  0
    2.4485    1.1944   -0.7624 H   0  0  0  0  0
    1.1227    2.5413   -0.6624 H   0  0  0  0  0
    1.8708    3.9254    0.1274 H   0  0  0  0  0
   -0.4823    4.3866   -0.6104 H   0  0  0  0  0
   -1.0391    2.9786    0.2534 H   0  0  0  0  0
   -1.6010    4.8637    1.5993 H   0  0  0  0  0
   -0.4686    4.0760    3.7226 H   0  0  0  0  0
   -1.0094    2.7964    2.6678 H   0  0  0  0  0
    1.8830    3.7973    2.8676 H   0  0  0  0  0
    1.2166    2.2969    3.5157 H   0  0  0  0  0
   -0.0030    6.1190    3.8468 H   0  0  0  0  0
    1.0901    8.2864    4.0183 H   0  0  0  0  0
    1.5959    8.4033   -0.2452 H   0  0  0  0  0
    0.5259    6.2321   -0.4536 H   0  0  0  0  0
    4.8350    0.2667    0.7272 H   0  0  0  0  0
    6.1214    4.0576   -0.0152 H   0  0  0  0  0
    7.6597    3.2482   -0.3886 H   0  0  0  0  0
    8.8025    4.7533    1.2676 H   0  0  0  0  0
    9.4745    5.0321    3.6274 H   0  0  0  0  0
    8.2513    3.8395    5.4265 H   0  0  0  0  0
    6.3261    2.3788    4.8565 H   0  0  0  0  0
    5.6312    2.1024    2.5283 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 20  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 16  2  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 50  1  0  0  0
 18 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2180518

>  <PubChem CID>
57888718

>  <Formula>
C24H29ClN2O3

>  <Molecular Weight>
428.957000

>  <IUPAC Name>
benzyl N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)C(C(=O)N1CCC(CC1)C2=CC=C(C=C2)Cl)NC(=O)OCC3=CC=CC=C3

>  <Isomeric SMILES>
CC(C)C(C(=O)N1CCC(CC1)C2=CC=C(C=C2)Cl)NC(=O)OCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C24H29ClN2O3/c1-17(2)22(26-24(29)30-16-18-6-4-3-5-7-18)23(28)27-14-12-20(13-15-27)19-8-10-21(25)11-9-19/h3-11,17,20,22H,12-16H2,1-2H3,(H,26,29)

>  <InChI Key>
BCFONTUUOIKYSL-UHFFFAOYSA-N

