
 CHEMBL453047

 63 65  0  0  0  0  0  0  0  0999 V2000
    0.5337    0.8853   -3.3423 C   0  0  0  0  0
    2.0296    0.5892   -3.4212 C   0  0  0  0  0
    2.4016    0.1864   -4.8460 C   0  0  0  0  0
    2.7255    1.7949   -3.0503 O   0  0  0  0  0
    3.8694    1.6658   -2.2965 C   0  0  0  0  0
    4.2744    2.7489   -1.5021 C   0  0  0  0  0
    5.4348    2.6200   -0.7203 C   0  0  0  0  0
    6.1940    1.4443   -0.7415 C   0  0  0  0  0
    5.8373    0.3682   -1.5579 C   0  0  0  0  0
    4.6716    0.5152   -2.3350 C   0  0  0  0  0
    6.6513   -0.8676   -1.6621 C   0  0  0  0  0
    8.0514   -0.8335   -1.5878 C   0  0  0  0  0
    8.8194   -1.9874   -1.7902 C   0  0  0  0  0
    8.2067   -3.2128   -2.0765 C   0  0  0  0  0
    6.8145   -3.2721   -2.1172 C   0  0  0  0  0
    6.0531   -2.1194   -1.9022 C   0  0  0  0  0
    9.0416   -4.4314   -2.3975 C   0  0  0  0  0
    9.8450   -4.9396   -1.1931 C   0  0  0  0  0
   10.7553   -6.0541   -1.4999 N   0  0  0  0  0
   11.8082   -5.7490   -2.5039 C   0  0  0  0  0
   12.6420   -4.5079   -2.1799 C   0  0  0  0  0
   12.6942   -7.0174   -2.7550 C   0  0  0  0  0
   13.6187   -7.4155   -1.6200 C   0  0  0  0  0
   14.9167   -6.8827   -1.5539 C   0  0  0  0  0
   15.7792   -7.2255   -0.5107 C   0  0  0  0  0
   15.3600   -8.1116    0.4785 C   0  0  0  0  0
   14.0789   -8.6549    0.4252 C   0  0  0  0  0
   13.2142   -8.3088   -0.6153 C   0  0  0  0  0
   11.8237   -8.1154   -3.0744 O   0  0  0  0  0
    3.5575    4.0586   -1.4115 C   0  0  0  0  0
    3.9227    4.9541   -0.6655 O   0  0  0  0  0
    2.4847    4.1991   -2.2176 O   0  0  0  0  0
    0.2615    1.2238   -2.3376 H   0  0  0  0  0
   -0.0570   -0.0048   -3.5835 H   0  0  0  0  0
    0.2555    1.6883   -4.0338 H   0  0  0  0  0
    2.2307   -0.2290   -2.7151 H   0  0  0  0  0
    2.1303    0.9739   -5.5562 H   0  0  0  0  0
    1.8931   -0.7384   -5.1361 H   0  0  0  0  0
    3.4776    0.0336   -4.9582 H   0  0  0  0  0
    5.7612    3.4451   -0.0863 H   0  0  0  0  0
    7.0791    1.3915   -0.1054 H   0  0  0  0  0
    4.4166   -0.2937   -3.0103 H   0  0  0  0  0
    8.5766    0.1026   -1.4117 H   0  0  0  0  0
    9.9038   -1.9090   -1.7542 H   0  0  0  0  0
    6.3071   -4.2085   -2.3425 H   0  0  0  0  0
    4.9700   -2.2177   -1.9454 H   0  0  0  0  0
    9.6939   -4.1522   -3.2309 H   0  0  0  0  0
    8.3986   -5.2403   -2.7713 H   0  0  0  0  0
    9.1363   -5.2956   -0.4338 H   0  0  0  0  0
   10.4013   -4.1277   -0.7119 H   0  0  0  0  0
   11.2219   -6.3211   -0.6274 H   0  0  0  0  0
   11.2948   -5.5742   -3.4578 H   0  0  0  0  0
   13.0761   -4.5577   -1.1768 H   0  0  0  0  0
   12.0368   -3.5962   -2.2355 H   0  0  0  0  0
   13.4549   -4.3888   -2.9037 H   0  0  0  0  0
   13.3004   -6.8505   -3.6540 H   0  0  0  0  0
   15.2690   -6.1957   -2.3204 H   0  0  0  0  0
   16.7815   -6.8063   -0.4745 H   0  0  0  0  0
   16.0344   -8.3863    1.2849 H   0  0  0  0  0
   13.7540   -9.3574    1.1880 H   0  0  0  0  0
   12.2238   -8.7577   -0.6467 H   0  0  0  0  0
   10.9739   -7.8841   -2.6490 H   0  0  0  0  0
    2.3174    3.4058   -2.7698 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  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
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
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 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 29  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 27 28  2  0  0  0
 27 60  1  0  0  0
 28 61  1  0  0  0
 29 62  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL453047

>  <PubChem CID>
11476004

>  <Formula>
C27H31NO4

>  <Molecular Weight>
433.548000

>  <IUPAC Name>
4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)OC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNC(C)C(C3=CC=CC=C3)O)C(=O)O

>  <Isomeric SMILES>
C[C@@H]([C@@H](C1=CC=CC=C1)O)NCCC2=CC=C(C=C2)C3=CC(=C(C=C3)C(=O)O)OC(C)C

>  <InChI Std. ID>
InChI=1S/C27H31NO4/c1-18(2)32-25-17-23(13-14-24(25)27(30)31)21-11-9-20(10-12-21)15-16-28-19(3)26(29)22-7-5-4-6-8-22/h4-14,17-19,26,28-29H,15-16H2,1-3H3,(H,30,31)/t19-,26-/m0/s1

>  <InChI Key>
WVYCDLWTGGHFDH-SIBVEZHUSA-N

