
 CHEMBL491645

 67 69  0  0  0  0  0  0  0  0999 V2000
    0.7131   -0.5753   -5.1045 C   0  0  0  0  0
    2.1874   -0.1362   -5.0484 C   0  0  0  0  0
    2.9821   -1.1743   -4.2455 C   0  0  0  0  0
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    2.2688    1.2424   -4.3591 C   0  0  0  0  0
    1.2501    1.8603   -4.0547 O   0  0  0  0  0
    3.5541    1.7284   -4.1835 N   0  0  0  0  0
    3.8684    3.0103   -3.6620 C   0  0  0  0  0
    5.0301    3.6893   -4.0911 C   0  0  0  0  0
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    4.3128    5.6694   -2.8779 C   0  0  0  0  0
    3.2663    4.9453   -2.3172 C   0  0  0  0  0
    3.0273    3.6348   -2.7348 C   0  0  0  0  0
    4.5542    6.9906   -2.5952 O   0  0  0  0  0
    3.5291    7.9170   -2.6307 C   0  0  0  0  0
    2.2563    7.7246   -3.1722 C   0  0  0  0  0
    1.3019    8.7381   -3.0951 C   0  0  0  0  0
    1.6320    9.9714   -2.5388 C   0  0  0  0  0
    2.9256   10.2167   -2.0612 C   0  0  0  0  0
    3.8571    9.1672   -2.0907 C   0  0  0  0  0
    3.2319   11.5610   -1.4354 C   0  0  0  0  0
    4.6657   12.0900   -1.6357 C   0  0  0  0  0
    4.9135   13.4215   -1.0600 N   0  0  0  0  0
    4.6329   13.5314    0.3851 C   0  0  0  0  0
    5.5438   12.7260    1.3514 C   0  0  0  0  0
    5.2022   13.0302    2.7993 C   0  0  0  0  0
    5.8666   14.0648    3.4755 C   0  0  0  0  0
    5.5385   14.3635    4.7985 C   0  0  0  0  0
    4.5522   13.6414    5.4663 C   0  0  0  0  0
    3.8795   12.6169    4.8025 C   0  0  0  0  0
    4.1957   12.3195    3.4755 C   0  0  0  0  0
    6.3573   15.6413    5.6108 Cl  0  0  0  0  0
    5.4351   11.3182    1.1307 O   0  0  0  0  0
    6.0034    3.0131   -4.9872 C   0  0  0  0  0
    5.9815    1.8263   -5.2877 O   0  0  0  0  0
    6.9443    3.8358   -5.4746 O   0  0  0  0  0
    0.1122    0.1249   -5.6998 H   0  0  0  0  0
    0.2711   -0.6116   -4.1020 H   0  0  0  0  0
    0.6056   -1.5686   -5.5545 H   0  0  0  0  0
    2.6629   -1.1871   -3.1974 H   0  0  0  0  0
    4.0568   -0.9648   -4.2574 H   0  0  0  0  0
    2.8403   -2.1820   -4.6540 H   0  0  0  0  0
    2.1942    0.7189   -7.0578 H   0  0  0  0  0
    2.6047   -1.0039   -7.0089 H   0  0  0  0  0
    3.7904    0.2051   -6.5126 H   0  0  0  0  0
    4.3027    1.2733   -4.7083 H   0  0  0  0  0
    6.0868    5.5877   -4.0790 H   0  0  0  0  0
    2.5986    5.4004   -1.5901 H   0  0  0  0  0
    2.1674    3.1162   -2.3179 H   0  0  0  0  0
    1.9688    6.7901   -3.6463 H   0  0  0  0  0
    0.2934    8.5652   -3.4719 H   0  0  0  0  0
    0.8683   10.7480   -2.4807 H   0  0  0  0  0
    4.8556    9.3028   -1.6811 H   0  0  0  0  0
    3.0004   11.4622   -0.3705 H   0  0  0  0  0
    2.5438   12.3075   -1.8500 H   0  0  0  0  0
    4.8556   12.1657   -2.7148 H   0  0  0  0  0
    5.4131   11.3860   -1.2619 H   0  0  0  0  0
    5.8900   13.6613   -1.2282 H   0  0  0  0  0
    3.5777   13.3024    0.5746 H   0  0  0  0  0
    4.7371   14.5963    0.6321 H   0  0  0  0  0
    6.5922   12.9877    1.1634 H   0  0  0  0  0
    6.6353   14.6448    2.9699 H   0  0  0  0  0
    4.2993   13.8744    6.4969 H   0  0  0  0  0
    3.1031   12.0529    5.3159 H   0  0  0  0  0
    3.6479   11.5264    2.9676 H   0  0  0  0  0
    5.8846   10.8782    1.8730 H   0  0  0  0  0
    7.4956    3.2704   -6.0558 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
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 27 28  1  0  0  0
 27 62  1  0  0  0
 28 29  2  0  0  0
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 29 30  1  0  0  0
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 34 35  2  0  0  0
 36 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL491645

>  <PubChem CID>
44580040

>  <Formula>
C28H31ClN2O5

>  <Molecular Weight>
511.015000

>  <IUPAC Name>
5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]-2-(2,2-dimethylpropanoylamino)benzoic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)C(=O)NC1=C(C=C(C=C1)OC2=CC=CC(=C2)CCNCC(C3=CC(=CC=C3)Cl)O)C(=O)O

>  <Isomeric SMILES>
CC(C)(C)C(=O)NC1=C(C=C(C=C1)OC2=CC=CC(=C2)CCNC[C@@H](C3=CC(=CC=C3)Cl)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C28H31ClN2O5/c1-28(2,3)27(35)31-24-11-10-22(16-23(24)26(33)34)36-21-9-4-6-18(14-21)12-13-30-17-25(32)19-7-5-8-20(29)15-19/h4-11,14-16,25,30,32H,12-13,17H2,1-3H3,(H,31,35)(H,33,34)/t25-/m0/s1

>  <InChI Key>
KSUHGFRCLCFQDZ-VWLOTQADSA-N

