
 CHEMBL490222

 65 68  0  0  0  0  0  0  0  0999 V2000
   11.3441   -5.2377   -8.5914 C   0  0  0  0  0
   11.9064   -5.5364   -7.3545 C   0  0  0  0  0
   11.5832   -4.7603   -6.2402 C   0  0  0  0  0
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   10.7553   -3.4153   -4.0233 O   0  0  0  0  0
    9.6905   -1.7293   -5.2130 N   0  0  0  0  0
    9.3688   -0.8122   -4.1727 C   0  0  0  0  0
    8.9429    0.4974   -4.4937 C   0  0  0  0  0
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    8.8261    1.9807   -1.0907 O   0  0  0  0  0
    9.1832    3.3042   -1.2310 C   0  0  0  0  0
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    9.7125    6.0508   -1.3507 C   0  0  0  0  0
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   12.6657    5.9364   -3.0311 C   0  0  0  0  0
   13.3312    4.6610   -2.7568 N   0  0  0  0  0
   14.7856    4.8283   -2.6180 C   0  0  0  0  0
   15.5156    3.5092   -2.2642 C   0  0  0  0  0
   15.4522    2.4713   -3.3691 C   0  0  0  0  0
   14.3954    1.5474   -3.3940 C   0  0  0  0  0
   14.3093    0.6025   -4.4151 C   0  0  0  0  0
   15.2710    0.5542   -5.4200 C   0  0  0  0  0
   16.3213    1.4698   -5.4124 C   0  0  0  0  0
   16.4063    2.4281   -4.3993 C   0  0  0  0  0
   12.9999   -0.5072   -4.4399 Cl  0  0  0  0  0
   16.8775    3.8008   -1.9320 O   0  0  0  0  0
    8.8175    0.9271   -5.9087 C   0  0  0  0  0
    8.8305    0.1832   -6.8772 O   0  0  0  0  0
    8.7578    2.2625   -6.0587 O   0  0  0  0  0
   11.5868   -5.8463   -9.4589 H   0  0  0  0  0
   12.5904   -6.3748   -7.2499 H   0  0  0  0  0
   12.0308   -5.0088   -5.2788 H   0  0  0  0  0
    9.4282   -2.5735   -7.7400 H   0  0  0  0  0
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    9.5249   -1.3739   -6.1515 H   0  0  0  0  0
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    9.4400   -0.4813   -0.7768 H   0  0  0  0  0
    9.7657   -2.1535   -2.5051 H   0  0  0  0  0
    7.9002    3.7899    0.4295 H   0  0  0  0  0
    8.3824    6.2168    0.3379 H   0  0  0  0  0
    9.8848    7.1234   -1.4027 H   0  0  0  0  0
   10.6213    3.1413   -2.8440 H   0  0  0  0  0
   10.7665    6.6965   -3.7065 H   0  0  0  0  0
   11.0991    5.0776   -4.2611 H   0  0  0  0  0
   12.7601    6.6055   -2.1678 H   0  0  0  0  0
   13.1469    6.4245   -3.8876 H   0  0  0  0  0
   12.9466    4.2713   -1.8948 H   0  0  0  0  0
   15.0005    5.5642   -1.8324 H   0  0  0  0  0
   15.2063    5.2336   -3.5476 H   0  0  0  0  0
   15.0750    3.0883   -1.3517 H   0  0  0  0  0
   13.6266    1.5764   -2.6248 H   0  0  0  0  0
   15.2016   -0.1867   -6.2115 H   0  0  0  0  0
   17.0699    1.4422   -6.2000 H   0  0  0  0  0
   17.2224    3.1486   -4.4210 H   0  0  0  0  0
   17.3403    2.9459   -1.8892 H   0  0  0  0  0
    8.7518    2.4047   -7.0278 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  2  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6 43  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
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 28 29  2  0  0  0
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 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL490222

>  <PubChem CID>
44580039

>  <Formula>
C30H27ClN2O5

>  <Molecular Weight>
531.005000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)OC3=CC=CC(=C3)CCNCC(C4=CC(=CC=C4)Cl)O)C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)OC3=CC=CC(=C3)CCNC[C@@H](C4=CC(=CC=C4)Cl)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C30H27ClN2O5/c31-23-10-5-9-22(17-23)28(34)19-32-15-14-20-6-4-11-24(16-20)38-25-12-13-27(26(18-25)30(36)37)33-29(35)21-7-2-1-3-8-21/h1-13,16-18,28,32,34H,14-15,19H2,(H,33,35)(H,36,37)/t28-/m0/s1

>  <InChI Key>
AXWCBPMMNBRAME-NDEPHWFRSA-N

