
 CHEMBL383511

 55 57  0  0  0  0  0  0  0  0999 V2000
    2.6065    1.6293   -0.7636 C   0  0  0  0  0
    2.1797    0.4281    0.0883 C   0  0  0  0  0
    2.5659   -0.8675   -0.6732 C   0  0  0  0  0
    2.0908   -2.0791    0.0154 N   0  0  0  0  0
    2.2902   -3.3012   -0.6606 C   0  0  0  0  0
    1.5207   -4.4122   -0.3040 C   0  0  0  0  0
    1.7296   -5.6548   -0.9089 C   0  0  0  0  0
    2.7418   -5.8172   -1.8585 C   0  0  0  0  0
    3.5695   -4.7450   -2.2155 C   0  0  0  0  0
    3.3232   -3.5040   -1.5902 C   0  0  0  0  0
    4.6591   -4.8803   -3.2112 C   0  0  0  0  0
    4.5064   -5.6585   -4.3726 C   0  0  0  0  0
    5.5187   -5.7309   -5.3392 C   0  0  0  0  0
    6.7088   -5.0173   -5.1698 C   0  0  0  0  0
    6.8909   -4.2555   -4.0150 C   0  0  0  0  0
    5.8808   -4.1982   -3.0482 C   0  0  0  0  0
    7.7364   -5.0861   -6.2358 C   0  0  0  0  0
    7.6699   -5.7564   -7.2495 O   0  0  0  0  0
    8.7957   -4.2921   -5.9932 O   0  0  0  0  0
    2.8093    0.4436    1.4283 N   0  0  0  0  0
    2.3618    1.5850    2.2461 C   0  0  0  0  0
    2.9827    1.6029    3.6668 C   0  0  0  0  0
    2.7485    2.8931    4.4333 C   0  0  0  0  0
    3.6951    3.3034    5.3889 C   0  0  0  0  0
    3.5264    4.4990    6.0901 C   0  0  0  0  0
    2.4135    5.3029    5.8608 C   0  0  0  0  0
    1.4531    4.8987    4.9366 C   0  0  0  0  0
    1.6144    3.6993    4.2370 C   0  0  0  0  0
    4.7075    4.9892    7.2423 Cl  0  0  0  0  0
    2.4494    0.5298    4.4424 O   0  0  0  0  0
    2.2200    2.5716   -0.3646 H   0  0  0  0  0
    2.2194    1.5368   -1.7845 H   0  0  0  0  0
    3.6979    1.7036   -0.8261 H   0  0  0  0  0
    1.0881    0.4396    0.2049 H   0  0  0  0  0
    3.6586   -0.8905   -0.7671 H   0  0  0  0  0
    2.1295   -0.8310   -1.6797 H   0  0  0  0  0
    1.1251   -1.9980    0.3272 H   0  0  0  0  0
    0.7419   -4.3217    0.4489 H   0  0  0  0  0
    1.1083   -6.5026   -0.6314 H   0  0  0  0  0
    2.8902   -6.8014   -2.2973 H   0  0  0  0  0
    3.9614   -2.6694   -1.8621 H   0  0  0  0  0
    3.5807   -6.2004   -4.5548 H   0  0  0  0  0
    5.3645   -6.3352   -6.2313 H   0  0  0  0  0
    7.8086   -3.6941   -3.8560 H   0  0  0  0  0
    6.0630   -3.6022   -2.1555 H   0  0  0  0  0
    9.3727   -4.4232   -6.7750 H   0  0  0  0  0
    2.5698   -0.4419    1.8823 H   0  0  0  0  0
    1.2688    1.5437    2.3240 H   0  0  0  0  0
    2.6456    2.5191    1.7508 H   0  0  0  0  0
    4.0668    1.4501    3.5770 H   0  0  0  0  0
    4.5691    2.6863    5.5857 H   0  0  0  0  0
    2.2845    6.2359    6.4017 H   0  0  0  0  0
    0.5751    5.5151    4.7606 H   0  0  0  0  0
    0.8358    3.4085    3.5363 H   0  0  0  0  0
    2.8328   -0.2828    4.0714 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 20  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 45  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 30  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
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 24 25  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 53  1  0  0  0
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 30 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL383511

>  <PubChem CID>
11546349

>  <Formula>
C24H25ClN2O3

>  <Molecular Weight>
424.925000

>  <IUPAC Name>
4-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(CNC1=CC=CC(=C1)C2=CC=C(C=C2)C(=O)O)NCC(C3=CC(=CC=C3)Cl)O

>  <Isomeric SMILES>
C[C@H](CNC1=CC=CC(=C1)C2=CC=C(C=C2)C(=O)O)NC[C@@H](C3=CC(=CC=C3)Cl)O

>  <InChI Std. ID>
InChI=1S/C24H25ClN2O3/c1-16(26-15-23(28)20-5-2-6-21(25)12-20)14-27-22-7-3-4-19(13-22)17-8-10-18(11-9-17)24(29)30/h2-13,16,23,26-28H,14-15H2,1H3,(H,29,30)/t16-,23+/m1/s1

>  <InChI Key>
BGFUXHUMITWARX-MWTRTKDXSA-N

