
 CHEMBL60143

 80 83  0  0  0  0  0  0  0  0999 V2000
    1.1392    4.8518   -2.9161 C   0  0  0  0  0
    2.3341    3.9163   -2.7068 C   0  0  0  0  0
    1.8527    2.6638   -1.9563 C   0  0  0  0  0
    2.9649    3.4835   -4.0322 C   0  0  0  0  0
    3.3066    4.5215   -1.8182 O   0  0  0  0  0
    3.9710    5.6491   -2.1277 C   0  0  0  0  0
    3.9040    6.2524   -3.1907 O   0  0  0  0  0
    4.7390    6.1238   -1.1031 N   0  0  0  0  0
    5.1154    5.4340    0.1453 C   0  0  0  0  0
    3.9612    4.7186    0.8697 C   0  0  0  0  0
    4.3269    4.2273    2.2527 C   0  0  0  0  0
    4.2610    5.0686    3.3683 C   0  0  0  0  0
    4.5893    4.5809    4.6349 C   0  0  0  0  0
    4.9856    3.2543    4.7937 C   0  0  0  0  0
    5.0639    2.4101    3.6891 C   0  0  0  0  0
    4.7345    2.8956    2.4248 C   0  0  0  0  0
    6.2980    4.4932   -0.1787 C   0  0  0  0  0
    6.0889    3.3182   -0.4994 O   0  0  0  0  0
    7.5829    5.0285   -0.2236 N   0  0  0  0  0
    8.7080    4.1118   -0.4352 C   0  0  0  0  0
    9.8137    4.7454   -1.3015 C   0  0  0  0  0
   10.2871    6.0728   -0.8459 N   0  0  0  0  0
    9.1177    6.9533   -0.6452 C   0  0  0  0  0
    7.9814    6.3693    0.2218 C   0  0  0  0  0
   11.1335    6.0104    0.3555 C   0  0  0  0  0
   12.5297    5.4486    0.0444 C   0  0  0  0  0
   13.4514    5.5555    1.2581 C   0  0  0  0  0
   12.9289    4.7179    2.2903 O   0  0  0  0  0
   13.6822    4.6114    3.4245 C   0  0  0  0  0
   13.4622    3.4517    4.1705 C   0  0  0  0  0
   14.1599    3.2228    5.3608 C   0  0  0  0  0
   15.0830    4.1661    5.8195 C   0  0  0  0  0
   15.2757    5.3458    5.0871 C   0  0  0  0  0
   14.5824    5.5665    3.8920 C   0  0  0  0  0
   15.8698    3.9853    7.0695 C   0  0  0  0  0
   16.3292    4.9666    7.6454 O   0  0  0  0  0
   16.1653    2.6091    7.5754 C   0  0  0  0  0
   17.5951    2.2486    7.9136 C   0  0  0  0  0
   16.5841    2.3989    9.0126 C   0  0  0  0  0
    1.4250    5.7623   -3.4504 H   0  0  0  0  0
    0.7244    5.1717   -1.9533 H   0  0  0  0  0
    0.3449    4.3624   -3.4902 H   0  0  0  0  0
    1.4325    2.9322   -0.9795 H   0  0  0  0  0
    2.6908    1.9858   -1.7534 H   0  0  0  0  0
    1.0919    2.1161   -2.5203 H   0  0  0  0  0
    3.2224    4.3421   -4.6593 H   0  0  0  0  0
    2.2806    2.8512   -4.6088 H   0  0  0  0  0
    3.8918    2.9257   -3.8593 H   0  0  0  0  0
    5.3172    6.8944   -1.4070 H   0  0  0  0  0
    5.4559    6.2242    0.8217 H   0  0  0  0  0
    3.6006    3.8499    0.3130 H   0  0  0  0  0
    3.1009    5.3988    0.9540 H   0  0  0  0  0
    3.9386    6.1021    3.2637 H   0  0  0  0  0
    4.5252    5.2324    5.5012 H   0  0  0  0  0
    5.2358    2.8719    5.7816 H   0  0  0  0  0
    5.3701    1.3760    3.8055 H   0  0  0  0  0
    4.7937    2.2250    1.5677 H   0  0  0  0  0
    8.3732    3.1836   -0.9090 H   0  0  0  0  0
    9.0958    3.8431    0.5550 H   0  0  0  0  0
   10.6456    4.0428   -1.4070 H   0  0  0  0  0
    9.4153    4.8743   -2.3166 H   0  0  0  0  0
    9.4324    7.9217   -0.2361 H   0  0  0  0  0
    8.7041    7.1784   -1.6372 H   0  0  0  0  0
    8.2982    6.2820    1.2679 H   0  0  0  0  0
    7.1436    7.0656    0.1885 H   0  0  0  0  0
   10.6569    5.4410    1.1613 H   0  0  0  0  0
   11.2778    7.0298    0.7369 H   0  0  0  0  0
   12.9763    5.9994   -0.7920 H   0  0  0  0  0
   12.4553    4.3953   -0.2474 H   0  0  0  0  0
   13.4952    6.6000    1.5858 H   0  0  0  0  0
   14.4562    5.2157    0.9778 H   0  0  0  0  0
   12.7422    2.7163    3.8182 H   0  0  0  0  0
   13.9428    2.3148    5.9132 H   0  0  0  0  0
   15.9717    6.1028    5.4458 H   0  0  0  0  0
   14.7554    6.4993    3.3661 H   0  0  0  0  0
   15.5856    1.8024    7.1417 H   0  0  0  0  0
   18.3561    3.0167    7.8212 H   0  0  0  0  0
   17.9389    1.2513    7.6673 H   0  0  0  0  0
   16.2427    1.5026    9.5169 H   0  0  0  0  0
   16.6675    3.2659    9.6596 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 10 52  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 53  1  0  0  0
 13 14  2  0  0  0
 13 54  1  0  0  0
 14 15  1  0  0  0
 14 55  1  0  0  0
 15 16  2  0  0  0
 15 56  1  0  0  0
 16 57  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 58  1  0  0  0
 20 59  1  0  0  0
 21 22  1  0  0  0
 21 60  1  0  0  0
 21 61  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 23 62  1  0  0  0
 23 63  1  0  0  0
 24 64  1  0  0  0
 24 65  1  0  0  0
 25 26  1  0  0  0
 25 66  1  0  0  0
 25 67  1  0  0  0
 26 27  1  0  0  0
 26 68  1  0  0  0
 26 69  1  0  0  0
 27 28  1  0  0  0
 27 70  1  0  0  0
 27 71  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 72  1  0  0  0
 31 32  2  0  0  0
 31 73  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 74  1  0  0  0
 34 75  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 39  1  0  0  0
 37 38  1  0  0  0
 37 76  1  0  0  0
 38 39  1  0  0  0
 38 77  1  0  0  0
 38 78  1  0  0  0
 39 79  1  0  0  0
 39 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL60143

>  <PubChem CID>
44304327

>  <Formula>
C31H41N3O5

>  <Molecular Weight>
535.685000

>  <IUPAC Name>
tert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(=O)N2CCN(CC2)CCCOC3=CC=C(C=C3)C(=O)C4CC4

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N2CCN(CC2)CCCOC3=CC=C(C=C3)C(=O)C4CC4

>  <InChI Std. ID>
InChI=1S/C31H41N3O5/c1-31(2,3)39-30(37)32-27(22-23-8-5-4-6-9-23)29(36)34-19-17-33(18-20-34)16-7-21-38-26-14-12-25(13-15-26)28(35)24-10-11-24/h4-6,8-9,12-15,24,27H,7,10-11,16-22H2,1-3H3,(H,32,37)/t27-/m1/s1

>  <InChI Key>
ALQYYBXQKWSMNS-HHHXNRCGSA-N

