
 CHEMBL208352

 55 57  0  0  0  0  0  0  0  0999 V2000
   16.0477    4.7466   -3.2955 C   0  0  0  0  0
   14.6391    4.9753   -3.2224 O   0  0  0  0  0
   13.9363    4.0020   -2.5915 C   0  0  0  0  0
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    9.7579    4.9073   -2.3942 C   0  0  0  0  0
   10.2009    3.6336   -1.9943 C   0  0  0  0  0
   11.5830    3.3740   -2.0957 C   0  0  0  0  0
    9.2550    2.6075   -1.4867 C   0  0  0  0  0
    9.6365    1.6973   -0.4755 C   0  0  0  0  0
    8.7917    0.6829    0.0042 C   0  0  0  0  0
    7.5141    0.5947   -0.5579 C   0  0  0  0  0
    7.0907    1.4921   -1.5393 C   0  0  0  0  0
    7.9574    2.4814   -2.0046 C   0  0  0  0  0
    9.2111   -0.3258    0.8676 N   0  0  0  0  0
   10.4305   -0.2191    1.6584 C   0  0  0  0  0
   10.8807   -1.6102    2.1526 C   0  0  0  0  0
    9.9145   -2.2809    3.0452 N   0  0  0  0  0
   10.5264   -3.5229    3.5750 C   0  0  0  0  0
    9.5693   -4.2808    4.5306 C   0  0  0  0  0
    9.3366   -3.5747    5.8557 C   0  0  0  0  0
    8.0554   -3.1635    6.2588 C   0  0  0  0  0
    7.8677   -2.5218    7.4835 C   0  0  0  0  0
    8.9475   -2.2797    8.3282 C   0  0  0  0  0
   10.2240   -2.6896    7.9491 C   0  0  0  0  0
   10.4158   -3.3365    6.7255 C   0  0  0  0  0
    6.2888   -2.0255    7.9554 Cl  0  0  0  0  0
    8.3343   -4.5148    3.8448 O   0  0  0  0  0
   16.5115    5.0054   -2.3393 H   0  0  0  0  0
   16.4549    5.4030   -4.0698 H   0  0  0  0  0
   16.2787    3.7124   -3.5698 H   0  0  0  0  0
   12.6835    6.3660   -3.3222 H   0  0  0  0  0
   10.2717    6.8487   -3.1811 H   0  0  0  0  0
    8.7044    5.1711   -2.3220 H   0  0  0  0  0
   11.9728    2.3951   -1.8185 H   0  0  0  0  0
   10.6348    1.7922   -0.0622 H   0  0  0  0  0
    6.8353   -0.1949   -0.2448 H   0  0  0  0  0
    6.0937    1.4009   -1.9623 H   0  0  0  0  0
    7.6110    3.1352   -2.8016 H   0  0  0  0  0
    8.4614   -0.8058    1.3606 H   0  0  0  0  0
   10.2651    0.4523    2.5090 H   0  0  0  0  0
   11.2609    0.1769    1.0658 H   0  0  0  0  0
   11.8368   -1.4802    2.6742 H   0  0  0  0  0
   11.0590   -2.2503    1.2796 H   0  0  0  0  0
    9.6990   -1.6612    3.8303 H   0  0  0  0  0
   11.4756   -3.3026    4.0764 H   0  0  0  0  0
   10.7375   -4.1815    2.7230 H   0  0  0  0  0
    9.9940   -5.2676    4.7507 H   0  0  0  0  0
    7.1951   -3.3516    5.6199 H   0  0  0  0  0
    8.7995   -1.7815    9.2823 H   0  0  0  0  0
   11.0692   -2.5118    8.6098 H   0  0  0  0  0
   11.4204   -3.6615    6.4608 H   0  0  0  0  0
    8.3041   -3.8362    3.1408 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL208352

>  <PubChem CID>
9845280

>  <Formula>
C24H25ClN2O3

>  <Molecular Weight>
424.925000

>  <IUPAC Name>
methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC(=O)C1=CC=CC(=C1)C2=CC(=CC=C2)NCCNCC(C3=CC(=CC=C3)Cl)O

>  <Isomeric SMILES>
COC(=O)C1=CC=CC(=C1)C2=CC(=CC=C2)NCCNC[C@@H](C3=CC(=CC=C3)Cl)O

>  <InChI Std. ID>
InChI=1S/C24H25ClN2O3/c1-30-24(29)20-8-2-5-17(13-20)18-6-4-10-22(15-18)27-12-11-26-16-23(28)19-7-3-9-21(25)14-19/h2-10,13-15,23,26-28H,11-12,16H2,1H3/t23-/m0/s1

>  <InChI Key>
AFXVNMWMSXRKBE-QHCPKHFHSA-N

