
 CHEMBL104481

 79 82  0  0  0  0  0  0  0  0999 V2000
   -2.4454    2.6270    2.1070 C   0  0  0  0  0
   -1.3970    2.4720    3.2016 C   0  0  0  0  0
   -1.9585    2.8632    4.5657 C   0  0  0  0  0
   -3.2656    2.1418    4.9182 C   0  0  0  0  0
   -4.2873    2.1829    3.7740 C   0  0  0  0  0
   -3.6888    1.8021    2.4200 C   0  0  0  0  0
   -2.9967    0.7703    5.3396 N   0  0  0  0  0
   -3.6605    0.2088    6.4020 C   0  0  0  0  0
   -4.5209    0.8217    7.0278 O   0  0  0  0  0
   -3.2336   -1.0615    6.7584 N   0  0  0  0  0
   -3.7375   -1.6327    8.0052 C   0  0  0  0  0
   -2.5871   -1.7936    8.9912 C   0  0  0  0  0
   -1.4441   -2.6480    8.4111 C   0  0  0  0  0
   -1.6484   -2.9841    6.9249 C   0  0  0  0  0
   -2.1216   -1.7708    6.1257 C   0  0  0  0  0
   -0.1862   -1.9229    8.5814 N   0  0  0  0  0
    0.9865   -2.4214    9.1155 C   0  0  0  0  0
    2.1552   -1.6596    8.9812 C   0  0  0  0  0
    3.3770   -2.0854    9.5138 C   0  0  0  0  0
    3.4673   -3.2842   10.2232 C   0  0  0  0  0
    2.3027   -4.0370   10.3930 C   0  0  0  0  0
    1.0832   -3.6090    9.8441 C   0  0  0  0  0
    4.7907   -3.7576   10.7790 C   0  0  0  0  0
    5.1643   -3.1915   12.1617 C   0  0  0  0  0
    5.3416   -1.7402   12.2363 N   0  0  0  0  0
    6.5045   -1.2354   11.4936 C   0  0  0  0  0
    6.6250    0.2956   11.6470 C   0  0  0  0  0
    5.3294    1.0112   11.2355 C   0  0  0  0  0
    5.5407    2.4287   11.3051 O   0  0  0  0  0
    4.4334    3.2043   11.0736 C   0  0  0  0  0
    4.5997    4.5664   11.3372 C   0  0  0  0  0
    3.5419    5.4587   11.1491 C   0  0  0  0  0
    2.3185    4.9871   10.6914 C   0  0  0  0  0
    2.1373    3.6372   10.4138 C   0  0  0  0  0
    3.1975    2.7452   10.6052 C   0  0  0  0  0
    1.3077    5.8866   10.5268 O   0  0  0  0  0
    6.9476    0.6076   13.0119 O   0  0  0  0  0
   -2.7208    3.6849    2.0088 H   0  0  0  0  0
   -2.0250    2.3162    1.1440 H   0  0  0  0  0
   -0.5290    3.1003    2.9709 H   0  0  0  0  0
   -1.0412    1.4353    3.2276 H   0  0  0  0  0
   -1.2013    2.6766    5.3375 H   0  0  0  0  0
   -2.1467    3.9445    4.5647 H   0  0  0  0  0
   -3.7033    2.6692    5.7748 H   0  0  0  0  0
   -5.1374    1.5259    3.9929 H   0  0  0  0  0
   -4.6871    3.2024    3.6997 H   0  0  0  0  0
   -3.4333    0.7359    2.4126 H   0  0  0  0  0
   -4.4368    1.9553    1.6340 H   0  0  0  0  0
   -2.6139    0.1416    4.6536 H   0  0  0  0  0
   -4.2012   -2.5986    7.7755 H   0  0  0  0  0
   -4.5162   -1.0063    8.4518 H   0  0  0  0  0
   -2.2220   -0.7974    9.2769 H   0  0  0  0  0
   -2.9579   -2.2570    9.9134 H   0  0  0  0  0
   -1.4339   -3.5953    8.9577 H   0  0  0  0  0
   -0.7317   -3.3891    6.4805 H   0  0  0  0  0
   -2.4047   -3.7765    6.8452 H   0  0  0  0  0
   -1.2904   -1.0700    5.9909 H   0  0  0  0  0
   -2.4524   -2.0855    5.1295 H   0  0  0  0  0
   -0.0932   -1.0768    8.0290 H   0  0  0  0  0
    2.1292   -0.7131    8.4471 H   0  0  0  0  0
    4.2575   -1.4673    9.3694 H   0  0  0  0  0
    2.3271   -4.9688   10.9532 H   0  0  0  0  0
    0.2134   -4.2313   10.0225 H   0  0  0  0  0
    5.5826   -3.5516   10.0493 H   0  0  0  0  0
    4.7605   -4.8528   10.8588 H   0  0  0  0  0
    6.0745   -3.6884   12.5189 H   0  0  0  0  0
    4.3704   -3.4601   12.8698 H   0  0  0  0  0
    5.4661   -1.4640   13.2153 H   0  0  0  0  0
    6.4167   -1.4716   10.4289 H   0  0  0  0  0
    7.4157   -1.7080   11.8792 H   0  0  0  0  0
    7.4605    0.6595   11.0380 H   0  0  0  0  0
    4.5234    0.7445   11.9296 H   0  0  0  0  0
    5.0716    0.7295   10.2085 H   0  0  0  0  0
    5.5548    4.9365   11.6999 H   0  0  0  0  0
    3.6718    6.5153   11.3640 H   0  0  0  0  0
    1.1862    3.2583   10.0527 H   0  0  0  0  0
    3.0215    1.6978   10.3817 H   0  0  0  0  0
    0.5073    5.4071   10.2561 H   0  0  0  0  0
    6.8496    1.5760   13.0895 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 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6 47  1  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  7 49  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 50  1  0  0  0
 11 51  1  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 12 53  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 13 54  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  1  0  0  0
 16 59  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 60  1  0  0  0
 19 20  2  0  0  0
 19 61  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 62  1  0  0  0
 22 63  1  0  0  0
 23 24  1  0  0  0
 23 64  1  0  0  0
 23 65  1  0  0  0
 24 25  1  0  0  0
 24 66  1  0  0  0
 24 67  1  0  0  0
 25 26  1  0  0  0
 25 68  1  0  0  0
 26 27  1  0  0  0
 26 69  1  0  0  0
 26 70  1  0  0  0
 27 37  1  0  0  0
 27 28  1  0  0  0
 27 71  1  0  0  0
 28 29  1  0  0  0
 28 72  1  0  0  0
 28 73  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 74  1  0  0  0
 32 33  2  0  0  0
 32 75  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 76  1  0  0  0
 35 77  1  0  0  0
 36 78  1  0  0  0
 37 79  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL104481

>  <PubChem CID>
10142284

>  <Formula>
C29H42N4O4

>  <Molecular Weight>
510.679000

>  <IUPAC Name>
N-cyclohexyl-4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]piperidine-1-carboxamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC(CC1)NC(=O)N2CCC(CC2)NC3=CC=C(C=C3)CCNCC(COC4=CC=C(C=C4)O)O

>  <Isomeric SMILES>
C1CCC(CC1)NC(=O)N2CCC(CC2)NC3=CC=C(C=C3)CCNC[C@@H](COC4=CC=C(C=C4)O)O

>  <InChI Std. ID>
InChI=1S/C29H42N4O4/c34-26-10-12-28(13-11-26)37-21-27(35)20-30-17-14-22-6-8-24(9-7-22)31-25-15-18-33(19-16-25)29(36)32-23-4-2-1-3-5-23/h6-13,23,25,27,30-31,34-35H,1-5,14-21H2,(H,32,36)/t27-/m0/s1

>  <InChI Key>
AGOJNUPIGRPSJZ-MHZLTWQESA-N

