
 CHEMBL367815

 74 78  0  0  0  0  0  0  0  0999 V2000
   -0.3203   -1.3785    1.4936 C   0  0  0  0  0
    0.4639   -2.6855    1.3562 C   0  0  0  0  0
    1.1639   -2.7908    0.0114 C   0  0  0  0  0
    2.0011   -1.5694   -0.3200 C   0  0  0  0  0
    1.1855   -0.2859   -0.1896 C   0  0  0  0  0
    0.5301   -0.1285    1.1922 C   0  0  0  0  0
    1.5391    0.1449    2.3324 C   0  0  0  0  0
    2.3721    1.3309    2.1077 N   0  0  0  0  0
    3.8037    1.1139    1.9468 C   0  0  0  0  0
    4.5872    2.2759    1.2785 C   0  0  0  0  0
    4.2514    3.5094    2.1543 C   0  0  0  0  0
    2.7543    3.7798    2.2548 C   0  0  0  0  0
    1.8691    2.5688    2.4833 C   0  0  0  0  0
    0.7208    2.7179    2.9026 O   0  0  0  0  0
    4.1074    2.5067   -0.1956 C   0  0  0  0  0
    4.4671    1.3736   -1.1731 C   0  0  0  0  0
    3.7245    1.5392   -2.4269 N   0  0  0  0  0
    4.4740    2.3225   -3.4244 C   0  0  0  0  0
    4.4060    1.1384   -4.4277 C   0  0  0  0  0
    3.8331    0.3232   -3.2468 C   0  0  0  0  0
    3.3891    1.3995   -5.4791 N   0  0  0  0  0
    3.9128    2.3240   -6.5018 C   0  0  0  0  0
    4.9921    1.7439   -7.4114 C   0  0  0  0  0
    4.5889    0.3862   -7.9296 C   0  0  0  0  0
    4.8972    0.0187   -9.0641 O   0  0  0  0  0
    3.9664   -0.5656   -6.9445 C   0  0  0  0  0
    2.9125    0.1658   -6.1285 C   0  0  0  0  0
    6.1178    2.0434    1.2814 C   0  0  0  0  0
    6.7025    0.8301    1.6945 C   0  0  0  0  0
    8.0884    0.6224    1.6296 C   0  0  0  0  0
    8.9229    1.6294    1.1459 C   0  0  0  0  0
    8.3675    2.8406    0.7360 C   0  0  0  0  0
    6.9850    3.0445    0.8041 C   0  0  0  0  0
   10.6337    1.4379    1.0171 Cl  0  0  0  0  0
    8.6915   -0.9119    2.1502 Cl  0  0  0  0  0
    0.2389   -2.9744   -0.9650 F   0  0  0  0  0
    1.9582   -3.8913    0.0008 F   0  0  0  0  0
   -1.1658   -1.4040    0.7935 H   0  0  0  0  0
   -0.7515   -1.3116    2.4989 H   0  0  0  0  0
   -0.2235   -3.5312    1.4718 H   0  0  0  0  0
    1.2000   -2.7751    2.1629 H   0  0  0  0  0
    2.8802   -1.5409    0.3329 H   0  0  0  0  0
    2.3813   -1.6561   -1.3432 H   0  0  0  0  0
    1.8070    0.5818   -0.4157 H   0  0  0  0  0
    0.3974   -0.2944   -0.9543 H   0  0  0  0  0
   -0.1479    0.7333    1.1367 H   0  0  0  0  0
    2.1969   -0.7163    2.4919 H   0  0  0  0  0
    0.9888    0.2830    3.2720 H   0  0  0  0  0
    3.9408    0.1868    1.3842 H   0  0  0  0  0
    4.1861    0.9324    2.9608 H   0  0  0  0  0
    4.6495    3.3552    3.1674 H   0  0  0  0  0
    4.7380    4.4163    1.7758 H   0  0  0  0  0
    2.5823    4.4792    3.0822 H   0  0  0  0  0
    2.4002    4.2702    1.3409 H   0  0  0  0  0
    4.5209    3.4479   -0.5820 H   0  0  0  0  0
    3.0189    2.6418   -0.2080 H   0  0  0  0  0
    4.1756    0.4188   -0.7267 H   0  0  0  0  0
    5.5501    1.3179   -1.3368 H   0  0  0  0  0
    5.5016    2.5938   -3.1503 H   0  0  0  0  0
    3.9636    3.2477   -3.7153 H   0  0  0  0  0
    5.3814    0.7847   -4.7778 H   0  0  0  0  0
    2.8696   -0.1764   -3.3795 H   0  0  0  0  0
    4.5391   -0.4359   -2.8836 H   0  0  0  0  0
    4.2891    3.2436   -6.0385 H   0  0  0  0  0
    3.0660    2.6442   -7.1239 H   0  0  0  0  0
    5.1490    2.4124   -8.2646 H   0  0  0  0  0
    5.9435    1.6360   -6.8825 H   0  0  0  0  0
    3.4997   -1.3917   -7.4919 H   0  0  0  0  0
    4.7566   -0.9798   -6.3098 H   0  0  0  0  0
    2.0790    0.4391   -6.7905 H   0  0  0  0  0
    2.4709   -0.5246   -5.4038 H   0  0  0  0  0
    6.0961    0.0079    2.0661 H   0  0  0  0  0
    9.0052    3.6338    0.3531 H   0  0  0  0  0
    6.5938    4.0009    0.4591 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  7 48  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 11 52  1  0  0  0
 12 13  1  0  0  0
 12 53  1  0  0  0
 12 54  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 55  1  0  0  0
 15 56  1  0  0  0
 16 17  1  0  0  0
 16 57  1  0  0  0
 16 58  1  0  0  0
 17 20  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 59  1  0  0  0
 18 60  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 61  1  0  0  0
 20 62  1  0  0  0
 20 63  1  0  0  0
 21 27  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 64  1  0  0  0
 22 65  1  0  0  0
 23 24  1  0  0  0
 23 66  1  0  0  0
 23 67  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 68  1  0  0  0
 26 69  1  0  0  0
 27 70  1  0  0  0
 27 71  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 72  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 73  1  0  0  0
 33 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL367815

>  <PubChem CID>
44392392

>  <Formula>
C28H37Cl2F2N3O2

>  <Molecular Weight>
556.520000

>  <IUPAC Name>
(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-[2-[3-(4-oxopiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(CCC1CN2CC(CCC2=O)(CCN3CC(C3)N4CCC(=O)CC4)C5=CC(=C(C=C5)Cl)Cl)(F)F

>  <Isomeric SMILES>
C1CC(CCC1CN2C[C@@](CCC2=O)(CCN3CC(C3)N4CCC(=O)CC4)C5=CC(=C(C=C5)Cl)Cl)(F)F

>  <InChI Std. ID>
InChI=1S/C28H37Cl2F2N3O2/c29-24-2-1-21(15-25(24)30)27(11-14-33-17-22(18-33)34-12-6-23(36)7-13-34)8-5-26(37)35(19-27)16-20-3-9-28(31,32)10-4-20/h1-2,15,20,22H,3-14,16-19H2/t27-/m1/s1

>  <InChI Key>
HFWUHIICTJEDKT-HHHXNRCGSA-N

