
 CHEMBL557932

 84 88  0  0  0  0  0  0  0  0999 V2000
    0.5103    0.3553    0.4786 C   0  0  0  0  0
    1.9958   -0.0436    0.2969 C   0  0  0  0  0
    2.0861   -1.4375   -0.3756 C   0  0  0  0  0
    1.5987   -1.4611   -1.8343 C   0  0  0  0  0
    2.3713   -0.4258   -2.6631 C   0  0  0  0  0
    2.3462    0.9722   -2.0543 C   0  0  0  0  0
    2.7131    1.0448   -0.5599 C   0  0  0  0  0
    4.2510    1.0425   -0.3647 C   0  0  0  0  0
    4.9397    0.1913   -0.9322 O   0  0  0  0  0
    4.8152    1.9595    0.5456 N   0  0  0  0  0
    4.1755    3.2377    0.8255 C   0  0  0  0  0
    4.7487    3.9994    2.0161 C   0  0  0  0  0
    6.2982    4.0651    2.1062 C   0  0  0  0  0
    6.8054    2.6127    1.9148 C   0  0  0  0  0
    6.2772    1.9527    0.6356 C   0  0  0  0  0
    6.5987    4.6802    3.4925 C   0  0  0  0  0
    6.1939    6.0063    3.7621 C   0  0  0  0  0
    6.4752    6.6162    4.9860 C   0  0  0  0  0
    7.1585    5.9129    5.9713 C   0  0  0  0  0
    7.5535    4.5989    5.7361 C   0  0  0  0  0
    7.2742    3.9853    4.5107 C   0  0  0  0  0
    6.8870    4.9398    0.9484 C   0  0  0  0  0
    6.1709    5.2410   -0.0188 O   0  0  0  0  0
    8.2270    5.2834    0.9201 N   0  0  0  0  0
    9.1624    5.4175    2.0332 C   0  0  0  0  0
   10.2865    6.3014    1.5016 C   0  0  0  0  0
   10.2795    6.0074    0.0131 C   0  0  0  0  0
    8.7942    5.8750   -0.2835 C   0  0  0  0  0
    1.7800   -2.7592   -2.4956 N   0  0  0  0  0
    1.0821   -3.8725   -1.8621 C   0  0  0  0  0
    1.3178   -5.1469   -2.6399 C   0  0  0  0  0
    2.4458   -5.9370   -2.3792 C   0  0  0  0  0
    2.6828   -7.0973   -3.1185 C   0  0  0  0  0
    1.8131   -7.4757   -4.1417 C   0  0  0  0  0
    0.6837   -6.6998   -4.4033 C   0  0  0  0  0
    0.4419   -5.5378   -3.6610 C   0  0  0  0  0
    2.1545   -8.6273   -4.7969 O   0  0  0  0  0
    1.6422   -8.7608   -6.1176 C   0  0  0  0  0
    2.5959   -0.1567    1.7158 C   0  0  0  0  0
   -0.0053    0.4978   -0.4753 H   0  0  0  0  0
    0.4251    1.2950    1.0368 H   0  0  0  0  0
   -0.0387   -0.4100    1.0388 H   0  0  0  0  0
    1.4996   -2.1455    0.2234 H   0  0  0  0  0
    3.1243   -1.7942   -0.3400 H   0  0  0  0  0
    0.5324   -1.2078   -1.8714 H   0  0  0  0  0
    3.4142   -0.7425   -2.7875 H   0  0  0  0  0
    1.9471   -0.3727   -3.6748 H   0  0  0  0  0
    3.0111    1.6246   -2.6343 H   0  0  0  0  0
    1.3359    1.3815   -2.1865 H   0  0  0  0  0
    2.3236    2.0157   -0.2541 H   0  0  0  0  0
    3.1216    3.0814    1.0638 H   0  0  0  0  0
    4.2062    3.8304   -0.0946 H   0  0  0  0  0
    4.3086    5.0046    2.0034 H   0  0  0  0  0
    4.3654    3.5136    2.9262 H   0  0  0  0  0
    7.9013    2.5765    1.9054 H   0  0  0  0  0
    6.4735    1.9890    2.7560 H   0  0  0  0  0
    6.6720    2.4486   -0.2594 H   0  0  0  0  0
    6.6331    0.9173    0.6096 H   0  0  0  0  0
    5.6755    6.5911    3.0037 H   0  0  0  0  0
    6.1665    7.6433    5.1633 H   0  0  0  0  0
    7.3842    6.3883    6.9228 H   0  0  0  0  0
    8.0856    4.0481    6.5078 H   0  0  0  0  0
    7.6139    2.9620    4.3747 H   0  0  0  0  0
    9.5226    4.4225    2.3103 H   0  0  0  0  0
    8.7104    5.9091    2.8909 H   0  0  0  0  0
   10.0390    7.3582    1.6681 H   0  0  0  0  0
   11.2474    6.1011    1.9841 H   0  0  0  0  0
   10.7613    6.7897   -0.5801 H   0  0  0  0  0
   10.7947    5.0590   -0.1778 H   0  0  0  0  0
    8.3286    6.8554   -0.4384 H   0  0  0  0  0
    8.5941    5.2428   -1.1542 H   0  0  0  0  0
    2.7738   -2.9805   -2.5563 H   0  0  0  0  0
    0.0049   -3.6737   -1.8055 H   0  0  0  0  0
    1.4306   -4.0368   -0.8364 H   0  0  0  0  0
    3.1512   -5.6487   -1.6032 H   0  0  0  0  0
    3.5619   -7.7010   -2.9080 H   0  0  0  0  0
   -0.0299   -6.9745   -5.1722 H   0  0  0  0  0
   -0.4326   -4.9321   -3.8879 H   0  0  0  0  0
    2.1293   -9.6262   -6.5774 H   0  0  0  0  0
    1.8791   -7.8817   -6.7269 H   0  0  0  0  0
    0.5652   -8.9544   -6.1057 H   0  0  0  0  0
    3.6272   -0.5253    1.6944 H   0  0  0  0  0
    2.0212   -0.8607    2.3292 H   0  0  0  0  0
    2.5888    0.8101    2.2302 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  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  1  0  0  0
 13 22  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 55  1  0  0  0
 14 56  1  0  0  0
 15 57  1  0  0  0
 15 58  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 59  1  0  0  0
 18 19  2  0  0  0
 18 60  1  0  0  0
 19 20  1  0  0  0
 19 61  1  0  0  0
 20 21  2  0  0  0
 20 62  1  0  0  0
 21 63  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 28  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 64  1  0  0  0
 25 65  1  0  0  0
 26 27  1  0  0  0
 26 66  1  0  0  0
 26 67  1  0  0  0
 27 28  1  0  0  0
 27 68  1  0  0  0
 27 69  1  0  0  0
 28 70  1  0  0  0
 28 71  1  0  0  0
 29 30  1  0  0  0
 29 72  1  0  0  0
 30 31  1  0  0  0
 30 73  1  0  0  0
 30 74  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 75  1  0  0  0
 33 34  2  0  0  0
 33 76  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35 77  1  0  0  0
 36 78  1  0  0  0
 37 38  1  0  0  0
 38 79  1  0  0  0
 38 80  1  0  0  0
 38 81  1  0  0  0
 39 82  1  0  0  0
 39 83  1  0  0  0
 39 84  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL557932

>  <PubChem CID>
45273649

>  <Formula>
C33H45N3O3

>  <Molecular Weight>
531.741000

>  <IUPAC Name>
[(1R,4R)-4-[(4-methoxyphenyl)methylamino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1(CC(CCC1C(=O)N2CCC(CC2)(C3=CC=CC=C3)C(=O)N4CCCC4)NCC5=CC=C(C=C5)OC)C

>  <Isomeric SMILES>
CC1(C[C@@H](CC[C@H]1C(=O)N2CCC(CC2)(C3=CC=CC=C3)C(=O)N4CCCC4)NCC5=CC=C(C=C5)OC)C

>  <InChI Std. ID>
InChI=1S/C33H45N3O3/c1-32(2)23-27(34-24-25-11-14-28(39-3)15-12-25)13-16-29(32)30(37)35-21-17-33(18-22-35,26-9-5-4-6-10-26)31(38)36-19-7-8-20-36/h4-6,9-12,14-15,27,29,34H,7-8,13,16-24H2,1-3H3/t27-,29+/m1/s1

>  <InChI Key>
AISACCGWYLBAMP-PXJZQJOASA-N

