
 CHEMBL570593

 63 65  0  0  0  0  0  0  0  0999 V2000
    1.1661    0.5742   -0.1891 C   0  0  0  0  0
    2.6569    0.2386    0.0779 C   0  0  0  0  0
    2.7299   -0.3537    1.4968 C   0  0  0  0  0
    3.0810   -0.7881   -1.0329 C   0  0  0  0  0
    4.4014   -1.5093   -0.8798 C   0  0  0  0  0
    5.5484   -1.0556   -1.5479 C   0  0  0  0  0
    6.8035   -1.6488   -1.3308 C   0  0  0  0  0
    7.9673   -1.1369   -1.9268 C   0  0  0  0  0
    9.2118   -1.7162   -1.6747 C   0  0  0  0  0
    9.3072   -2.8202   -0.8326 C   0  0  0  0  0
    8.1586   -3.3455   -0.2386 C   0  0  0  0  0
    6.9012   -2.7660   -0.4728 C   0  0  0  0  0
    5.7403   -3.2636    0.1361 C   0  0  0  0  0
    4.5060   -2.6410   -0.0636 C   0  0  0  0  0
    3.3297    1.5570   -0.0117 N   0  0  0  0  0
    4.7134    1.6333    0.4630 C   0  0  0  0  0
    5.2868    3.0551    0.2814 C   0  0  0  0  0
    4.8939    3.9733    1.4515 C   0  0  0  0  0
    5.2072    5.3480    1.1822 O   0  0  0  0  0
    4.4192    5.9913    0.2644 C   0  0  0  0  0
    5.0411    6.9380   -0.5656 C   0  0  0  0  0
    4.2816    7.6349   -1.5206 C   0  0  0  0  0
    2.9034    7.4124   -1.6407 C   0  0  0  0  0
    2.2914    6.4795   -0.7975 C   0  0  0  0  0
    3.0411    5.7808    0.1530 C   0  0  0  0  0
    2.0922    8.1453   -2.6792 C   0  0  0  0  0
    2.0078    7.3587   -3.9788 C   0  0  0  0  0
    1.1518    8.0985   -4.9600 C   0  0  0  0  0
   -0.0610    8.0213   -5.0570 O   0  0  0  0  0
    1.8567    8.9408   -5.7369 O   0  0  0  0  0
    6.4527    7.2066   -0.4723 C   0  0  0  0  0
    7.5798    7.4632   -0.4357 N   0  0  0  0  0
    6.7140    2.9822    0.1505 O   0  0  0  0  0
    1.0212    0.9956   -1.1915 H   0  0  0  0  0
    0.7799    1.3006    0.5367 H   0  0  0  0  0
    0.5391   -0.3225   -0.1161 H   0  0  0  0  0
    2.3522    0.3567    2.2420 H   0  0  0  0  0
    3.7497   -0.6202    1.7896 H   0  0  0  0  0
    2.1172   -1.2595    1.5741 H   0  0  0  0  0
    3.0658   -0.2855   -2.0108 H   0  0  0  0  0
    2.3045   -1.5628   -1.1162 H   0  0  0  0  0
    5.4749   -0.1918   -2.2069 H   0  0  0  0  0
    7.9148   -0.2681   -2.5796 H   0  0  0  0  0
   10.1059   -1.3004   -2.1319 H   0  0  0  0  0
   10.2762   -3.2700   -0.6331 H   0  0  0  0  0
    8.2535   -4.2054    0.4204 H   0  0  0  0  0
    5.7915   -4.1314    0.7897 H   0  0  0  0  0
    3.6285   -3.0409    0.4394 H   0  0  0  0  0
    3.2969    1.8729   -0.9830 H   0  0  0  0  0
    5.3549    0.9474   -0.0829 H   0  0  0  0  0
    4.7873    1.3590    1.5209 H   0  0  0  0  0
    4.9400    3.4722   -0.6704 H   0  0  0  0  0
    5.4975    3.7063    2.3274 H   0  0  0  0  0
    3.8510    3.8496    1.7569 H   0  0  0  0  0
    4.7706    8.3584   -2.1718 H   0  0  0  0  0
    1.2200    6.2952   -0.8651 H   0  0  0  0  0
    2.5121    5.0930    0.8058 H   0  0  0  0  0
    2.5306    9.1353   -2.8595 H   0  0  0  0  0
    1.0864    8.3412   -2.2842 H   0  0  0  0  0
    1.5664    6.3669   -3.8243 H   0  0  0  0  0
    2.9989    7.1883   -4.4159 H   0  0  0  0  0
    1.1828    9.3649   -6.3093 H   0  0  0  0  0
    7.0896    2.7150    1.0067 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2 15  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5 14  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 33  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 31  1  0  0  0
 22 23  2  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 56  1  0  0  0
 25 57  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 27 61  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 62  1  0  0  0
 31 32  3  0  0  0
 33 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL570593

>  <PubChem CID>
24769038

>  <Formula>
C27H30N2O4

>  <Molecular Weight>
446.547000

>  <IUPAC Name>
3-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(CC1=CC2=CC=CC=C2C=C1)NCC(COC3=C(C=C(C=C3)CCC(=O)O)C#N)O

>  <Isomeric SMILES>
CC(C)(CC1=CC2=CC=CC=C2C=C1)NC[C@H](COC3=C(C=C(C=C3)CCC(=O)O)C#N)O

>  <InChI Std. ID>
InChI=1S/C27H30N2O4/c1-27(2,15-20-7-10-21-5-3-4-6-22(21)14-20)29-17-24(30)18-33-25-11-8-19(9-12-26(31)32)13-23(25)16-28/h3-8,10-11,13-14,24,29-30H,9,12,15,17-18H2,1-2H3,(H,31,32)/t24-/m1/s1

>  <InChI Key>
BKMZXLKUUMOTKA-XMMPIXPASA-N

