
 CHEMBL488224

 66 69  0  0  0  0  0  0  0  0999 V2000
   -0.4147    0.0131   -2.0848 C   0  0  0  0  0
   -0.8640    0.7367   -0.8199 C   0  0  0  0  0
   -1.7950   -0.1281    0.0315 C   0  0  0  0  0
   -1.2003   -1.5077    0.3600 C   0  0  0  0  0
   -0.7321   -2.1969   -0.9362 C   0  0  0  0  0
    0.2201   -1.3300   -1.7537 C   0  0  0  0  0
   -0.1269   -1.3075    1.2947 O   0  0  0  0  0
    0.3717   -2.3604    2.0171 C   0  0  0  0  0
    1.4285   -2.1378    2.9162 C   0  0  0  0  0
    2.0043   -3.2384    3.5813 C   0  0  0  0  0
    1.5657   -4.5466    3.3417 C   0  0  0  0  0
    0.5095   -4.7918    2.4612 C   0  0  0  0  0
   -0.1010   -3.6734    1.8614 C   0  0  0  0  0
    0.0559   -6.1568    2.1082 C   0  0  0  0  0
   -0.0314   -7.1909    3.0515 C   0  0  0  0  0
   -0.5030   -8.4627    2.6931 C   0  0  0  0  0
   -0.9008   -8.7346    1.3790 C   0  0  0  0  0
   -0.8043   -7.7205    0.4257 C   0  0  0  0  0
   -0.3217   -6.4604    0.7847 C   0  0  0  0  0
   -1.4514  -10.0850    0.9907 C   0  0  0  0  0
   -2.9779  -10.1512    1.1463 C   0  0  0  0  0
   -3.4739  -11.4649    0.7173 N   0  0  0  0  0
   -4.9339  -11.5620    0.8886 C   0  0  0  0  0
   -5.5234  -12.8959    0.3646 C   0  0  0  0  0
   -4.9979  -14.1096    1.0921 C   0  0  0  0  0
   -5.4976  -14.4959    2.3326 C   0  0  0  0  0
   -5.0545  -15.5663    3.0311 N   0  0  0  0  0
   -4.0561  -16.2848    2.4757 C   0  0  0  0  0
   -3.4770  -15.9797    1.2561 C   0  0  0  0  0
   -3.9567  -14.8761    0.5570 C   0  0  0  0  0
   -6.9499  -12.8508    0.4740 O   0  0  0  0  0
    2.0214   -0.8090    3.2496 C   0  0  0  0  0
    2.9176   -0.6319    4.0577 O   0  0  0  0  0
    1.4975    0.2378    2.5943 O   0  0  0  0  0
   -1.2775   -0.1444   -2.7442 H   0  0  0  0  0
    0.2996    0.6340   -2.6364 H   0  0  0  0  0
   -1.3784    1.6644   -1.0952 H   0  0  0  0  0
    0.0156    1.0219   -0.2309 H   0  0  0  0  0
   -2.0208    0.4102    0.9596 H   0  0  0  0  0
   -2.7417   -0.2655   -0.5061 H   0  0  0  0  0
   -2.0010   -2.0837    0.8400 H   0  0  0  0  0
   -0.2212   -3.1419   -0.7331 H   0  0  0  0  0
   -1.6115   -2.4402   -1.5460 H   0  0  0  0  0
    1.1526   -1.1753   -1.1979 H   0  0  0  0  0
    0.4838   -1.8519   -2.6808 H   0  0  0  0  0
    2.8258   -3.0827    4.2803 H   0  0  0  0  0
    2.0782   -5.3669    3.8391 H   0  0  0  0  0
   -0.9622   -3.8692    1.2314 H   0  0  0  0  0
    0.2489   -7.0160    4.0879 H   0  0  0  0  0
   -0.5630   -9.2374    3.4545 H   0  0  0  0  0
   -1.1029   -7.8998   -0.6051 H   0  0  0  0  0
   -0.2414   -5.7082    0.0021 H   0  0  0  0  0
   -0.9712  -10.8614    1.5998 H   0  0  0  0  0
   -1.1701  -10.3012   -0.0489 H   0  0  0  0  0
   -3.4434   -9.3651    0.5385 H   0  0  0  0  0
   -3.2498   -9.9668    2.1930 H   0  0  0  0  0
   -3.0298  -12.1894    1.2850 H   0  0  0  0  0
   -5.4249  -10.7431    0.3468 H   0  0  0  0  0
   -5.1990  -11.4344    1.9463 H   0  0  0  0  0
   -5.3045  -12.9874   -0.7066 H   0  0  0  0  0
   -6.2995  -13.9410    2.8148 H   0  0  0  0  0
   -3.7207  -17.1389    3.0572 H   0  0  0  0  0
   -2.6698  -16.5857    0.8601 H   0  0  0  0  0
   -3.5103  -14.6109   -0.3990 H   0  0  0  0  0
   -7.2805  -13.7339    0.2315 H   0  0  0  0  0
    1.9942    1.0095    2.9325 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 48  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 23 59  1  0  0  0
 24 31  1  0  0  0
 24 25  1  0  0  0
 24 60  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 61  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 62  1  0  0  0
 29 30  2  0  0  0
 29 63  1  0  0  0
 30 64  1  0  0  0
 31 65  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL488224

>  <PubChem CID>
24893964

>  <Formula>
C28H32N2O4

>  <Molecular Weight>
460.574000

>  <IUPAC Name>
2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoic acid

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC(CC1)OC2=C(C=CC(=C2)C3=CC=C(C=C3)CCNCC(C4=CN=CC=C4)O)C(=O)O

>  <Isomeric SMILES>
C1CCC(CC1)OC2=C(C=CC(=C2)C3=CC=C(C=C3)CCNC[C@@H](C4=CN=CC=C4)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C28H32N2O4/c31-26(23-5-4-15-29-18-23)19-30-16-14-20-8-10-21(11-9-20)22-12-13-25(28(32)33)27(17-22)34-24-6-2-1-3-7-24/h4-5,8-13,15,17-18,24,26,30-31H,1-3,6-7,14,16,19H2,(H,32,33)/t26-/m0/s1

>  <InChI Key>
WHYGWEJJAHPBQA-SANMLTNESA-N

