
 CHEMBL486051

 63 65  0  0  0  0  0  0  0  0999 V2000
    6.6208    3.2304    4.1377 C   0  0  0  0  0
    6.0528    1.8930    3.6778 C   0  0  0  0  0
    5.4294    1.1285    4.8392 C   0  0  0  0  0
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    7.1245   -1.4039   -0.6359 C   0  0  0  0  0
   10.0012   -3.4031   -2.1099 C   0  0  0  0  0
    9.3861   -4.0039   -3.4017 C   0  0  0  0  0
    9.4673   -2.9948   -4.5572 C   0  0  0  0  0
   10.0810   -5.2647   -3.7349 N   0  0  0  0  0
    9.3925   -6.0159   -4.7988 C   0  0  0  0  0
   10.0229   -7.3981   -5.1183 C   0  0  0  0  0
    9.8314   -8.4083   -4.0060 C   0  0  0  0  0
    8.6436   -9.1493   -3.8928 C   0  0  0  0  0
    8.4782  -10.0792   -2.8658 C   0  0  0  0  0
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   10.6739   -9.5392   -2.0254 C   0  0  0  0  0
   10.8426   -8.6115   -3.0551 C   0  0  0  0  0
    9.4686   -7.9458   -6.3229 O   0  0  0  0  0
    4.1622    4.2849    0.8975 C   0  0  0  0  0
    3.4966    4.9284    0.1089 O   0  0  0  0  0
    4.1954    4.6141    2.1958 O   0  0  0  0  0
    7.0551    3.7742    3.2917 H   0  0  0  0  0
    7.4034    3.0858    4.8892 H   0  0  0  0  0
    5.8382    3.8681    4.5603 H   0  0  0  0  0
    6.8809    1.2865    3.2959 H   0  0  0  0  0
    4.6059    1.6938    5.2876 H   0  0  0  0  0
    6.1715    0.9102    5.6133 H   0  0  0  0  0
    5.0084    0.1806    4.4856 H   0  0  0  0  0
    5.2029    3.9093   -1.4978 H   0  0  0  0  0
    6.6530    2.0916   -2.2982 H   0  0  0  0  0
    6.4402    0.2306    1.5638 H   0  0  0  0  0
    9.1494    1.1638   -1.5752 H   0  0  0  0  0
   10.5768   -0.7163   -2.2450 H   0  0  0  0  0
    7.5886   -3.4897   -0.8351 H   0  0  0  0  0
    6.1526   -1.6169   -0.1937 H   0  0  0  0  0
   10.0435   -4.1631   -1.3175 H   0  0  0  0  0
   11.0393   -3.0917   -2.2850 H   0  0  0  0  0
    8.3294   -4.2303   -3.2086 H   0  0  0  0  0
   10.5072   -2.7505   -4.7990 H   0  0  0  0  0
    8.9508   -2.0622   -4.3095 H   0  0  0  0  0
    8.9826   -3.3690   -5.4631 H   0  0  0  0  0
   10.1080   -5.8550   -2.8998 H   0  0  0  0  0
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    8.3343   -6.1542   -4.5411 H   0  0  0  0  0
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    7.5609  -10.6587   -2.8028 H   0  0  0  0  0
    9.3678  -11.0053   -1.1388 H   0  0  0  0  0
   11.4683   -9.6953   -1.3003 H   0  0  0  0  0
   11.7740   -8.0524   -3.1180 H   0  0  0  0  0
    8.7670   -7.3548   -6.6367 H   0  0  0  0  0
    3.5603    5.3541    2.2714 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
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M  END

>  <Chemical Name>
CHEMBL486051

>  <PubChem CID>
24895361

>  <Formula>
C27H31NO4

>  <Molecular Weight>
433.548000

>  <IUPAC Name>
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]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)CC(C)NCC(C3=CC=CC=C3)O)C(=O)O

>  <Isomeric SMILES>
C[C@H](CC1=CC=C(C=C1)C2=CC(=C(C=C2)C(=O)O)OC(C)C)NC[C@@H](C3=CC=CC=C3)O

>  <InChI Std. ID>
InChI=1S/C27H31NO4/c1-18(2)32-26-16-23(13-14-24(26)27(30)31)21-11-9-20(10-12-21)15-19(3)28-17-25(29)22-7-5-4-6-8-22/h4-14,16,18-19,25,28-29H,15,17H2,1-3H3,(H,30,31)/t19-,25+/m1/s1

>  <InChI Key>
KCTBUMIGOBQWOE-CLOONOSVSA-N

