
 CHEMBL417137

 52 53  0  0  0  0  0  0  0  0999 V2000
    1.1050    0.1378   -0.3469 C   0  0  0  0  0
    2.4414    0.1162    0.4105 C   0  0  0  0  0
    3.2102   -1.2177    0.1024 C   0  0  0  0  0
    3.8657   -1.3108   -1.2676 C   0  0  0  0  0
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    5.7439   -0.8914   -2.7617 C   0  0  0  0  0
    5.0453   -1.4804   -3.8050 C   0  0  0  0  0
    3.7666   -1.9894   -3.6066 C   0  0  0  0  0
    3.1805   -1.9055   -2.3396 C   0  0  0  0  0
    5.6535   -1.5387   -5.0244 O   0  0  0  0  0
    4.1637   -1.4920    1.1392 O   0  0  0  0  0
    3.1481    1.3763    0.0838 N   0  0  0  0  0
    4.2249    1.6854    1.0283 C   0  0  0  0  0
    5.0502    2.8702    0.5013 C   0  0  0  0  0
    6.2584    3.1496    1.3631 C   0  0  0  0  0
    6.3316    4.3001    2.1519 C   0  0  0  0  0
    7.4479    4.5426    2.9683 C   0  0  0  0  0
    8.5221    3.6257    3.0412 C   0  0  0  0  0
    8.4389    2.4847    2.2111 C   0  0  0  0  0
    7.3321    2.2531    1.3862 C   0  0  0  0  0
    9.7088    1.3029    2.1747 Cl  0  0  0  0  0
    9.6519    3.7864    3.8678 N   0  0  0  0  0
   10.6403    4.7330    3.3684 C   0  0  0  0  0
    9.3977    3.7879    5.3193 C   0  0  0  0  0
    9.6675    2.4146    5.9167 C   0  0  0  0  0
    8.8486    1.5275    6.1047 O   0  0  0  0  0
   10.9660    2.2194    6.2379 O   0  0  0  0  0
    7.4361    6.0355    3.8543 Cl  0  0  0  0  0
    0.4940    0.9931   -0.0369 H   0  0  0  0  0
    0.5243   -0.7671   -0.1367 H   0  0  0  0  0
    1.2490    0.2058   -1.4305 H   0  0  0  0  0
    2.1990    0.1267    1.4814 H   0  0  0  0  0
    2.4919   -2.0442    0.1815 H   0  0  0  0  0
    5.7110   -0.3295   -0.6955 H   0  0  0  0  0
    6.7405   -0.4932   -2.9290 H   0  0  0  0  0
    3.2120   -2.4494   -4.4186 H   0  0  0  0  0
    2.1780   -2.3037   -2.1972 H   0  0  0  0  0
    5.0391   -1.9448   -5.6571 H   0  0  0  0  0
    4.7980   -2.1344    0.7768 H   0  0  0  0  0
    2.4842    2.1498    0.0825 H   0  0  0  0  0
    4.8856    0.8267    1.1654 H   0  0  0  0  0
    3.8053    1.9308    2.0117 H   0  0  0  0  0
    4.4173    3.7648    0.4395 H   0  0  0  0  0
    5.3969    2.6700   -0.5212 H   0  0  0  0  0
    5.5159    5.0199    2.1336 H   0  0  0  0  0
    7.3057    1.3600    0.7645 H   0  0  0  0  0
   10.8390    4.5765    2.3018 H   0  0  0  0  0
   11.5898    4.5875    3.8949 H   0  0  0  0  0
   10.3276    5.7707    3.5180 H   0  0  0  0  0
    8.3686    4.0521    5.5856 H   0  0  0  0  0
   10.0395    4.5136    5.8341 H   0  0  0  0  0
   10.9881    1.2825    6.5256 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 37  1  0  0  0
 10 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
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 15 16  2  0  0  0
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 19 20  2  0  0  0
 19 21  1  0  0  0
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 22 24  1  0  0  0
 22 23  1  0  0  0
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 23 48  1  0  0  0
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 24 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL417137

>  <PubChem CID>
10741134

>  <Formula>
C20H24Cl2N2O4

>  <Molecular Weight>
427.322000

>  <IUPAC Name>
2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-N-methylanilino]acetic acid

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C(C1=CC=C(C=C1)O)O)NCCC2=CC(=C(C(=C2)Cl)N(C)CC(=O)O)Cl

>  <Isomeric SMILES>
C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=CC(=C(C(=C2)Cl)N(C)CC(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C20H24Cl2N2O4/c1-12(20(28)14-3-5-15(25)6-4-14)23-8-7-13-9-16(21)19(17(22)10-13)24(2)11-18(26)27/h3-6,9-10,12,20,23,25,28H,7-8,11H2,1-2H3,(H,26,27)/t12-,20-/m0/s1

>  <InChI Key>
OJEJPISOZCCDJR-YUNKPMOVSA-N

