
 CHEMBL487507

 51 52  0  0  0  0  0  0  0  0999 V2000
    1.1744    0.5268   -0.3963 C   0  0  0  0  0
    2.6433    0.1124   -0.1096 C   0  0  0  0  0
    2.6366   -0.5745    1.2707 C   0  0  0  0  0
    3.0513   -0.8542   -1.2781 C   0  0  0  0  0
    4.3642   -1.6084   -1.2291 C   0  0  0  0  0
    4.5904   -2.6289   -0.3000 C   0  0  0  0  0
    5.8157   -3.3001   -0.2627 C   0  0  0  0  0
    6.8303   -2.9867   -1.1670 C   0  0  0  0  0
    6.5967   -2.0111   -2.1334 C   0  0  0  0  0
    5.3711   -1.3348   -2.1679 C   0  0  0  0  0
    7.9820   -3.7062   -1.0076 O   0  0  0  0  0
    9.0801   -3.3501   -1.8387 C   0  0  0  0  0
    3.3720    1.4079   -0.0518 N   0  0  0  0  0
    4.8277    1.3114    0.1355 C   0  0  0  0  0
    5.4913    2.6935    0.3095 C   0  0  0  0  0
    5.3343    3.5847   -0.9379 C   0  0  0  0  0
    6.3094    4.6372   -0.8563 O   0  0  0  0  0
    6.4470    5.4077   -1.9840 C   0  0  0  0  0
    7.7424    5.8003   -2.3674 C   0  0  0  0  0
    7.9087    6.6599   -3.4643 C   0  0  0  0  0
    6.7937    7.1299   -4.1657 C   0  0  0  0  0
    5.5130    6.7434   -3.7801 C   0  0  0  0  0
    5.3395    5.8900   -2.6926 C   0  0  0  0  0
    9.4648    7.1907   -4.0074 Cl  0  0  0  0  0
    9.1127    5.1980   -1.4917 Cl  0  0  0  0  0
    4.9444    3.3320    1.4775 O   0  0  0  0  0
    1.0849    1.0449   -1.3583 H   0  0  0  0  0
    0.7806    1.1954    0.3799 H   0  0  0  0  0
    0.5157   -0.3499   -0.4304 H   0  0  0  0  0
    2.2113    0.0814    2.0395 H   0  0  0  0  0
    3.6378   -0.8520    1.6102 H   0  0  0  0  0
    2.0245   -1.4840    1.2512 H   0  0  0  0  0
    3.0142   -0.2817   -2.2167 H   0  0  0  0  0
    2.2687   -1.6182   -1.3935 H   0  0  0  0  0
    3.8200   -2.9213    0.4074 H   0  0  0  0  0
    5.9807   -4.0760    0.4817 H   0  0  0  0  0
    7.3444   -1.7505   -2.8749 H   0  0  0  0  0
    5.2146   -0.5753   -2.9313 H   0  0  0  0  0
    9.9375   -3.9604   -1.5378 H   0  0  0  0  0
    9.3575   -2.2993   -1.7046 H   0  0  0  0  0
    8.8637   -3.5721   -2.8881 H   0  0  0  0  0
    3.0061    1.9251    0.7511 H   0  0  0  0  0
    5.2954    0.8413   -0.7270 H   0  0  0  0  0
    5.0519    0.7202    1.0291 H   0  0  0  0  0
    6.5578    2.5437    0.5161 H   0  0  0  0  0
    4.3283    4.0188   -0.9498 H   0  0  0  0  0
    5.5055    3.0001   -1.8479 H   0  0  0  0  0
    6.9183    7.8052   -5.0086 H   0  0  0  0  0
    4.6465    7.1220   -4.3179 H   0  0  0  0  0
    4.3257    5.6381   -2.3891 H   0  0  0  0  0
    4.1203    3.7707    1.2121 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 13  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
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 14 44  1  0  0  0
 15 26  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
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 16 47  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 26 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL487507

>  <PubChem CID>
9802994

>  <Formula>
C20H25Cl2NO3

>  <Molecular Weight>
398.324000

>  <IUPAC Name>
(2R)-1-(2,3-dichlorophenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(CC1=CC=C(C=C1)OC)NCC(COC2=C(C(=CC=C2)Cl)Cl)O

>  <Isomeric SMILES>
CC(C)(CC1=CC=C(C=C1)OC)NC[C@H](COC2=C(C(=CC=C2)Cl)Cl)O

>  <InChI Std. ID>
InChI=1S/C20H25Cl2NO3/c1-20(2,11-14-7-9-16(25-3)10-8-14)23-12-15(24)13-26-18-6-4-5-17(21)19(18)22/h4-10,15,23-24H,11-13H2,1-3H3/t15-/m1/s1

>  <InChI Key>
DWAKJSOEJNKPME-OAHLLOKOSA-N

