
 CHEMBL491251

 51 52  0  0  0  0  0  0  0  0999 V2000
    1.5953    0.4342    1.4215 C   0  0  0  0  0
    2.6763   -0.6569    1.2653 C   0  0  0  0  0
    2.7567   -1.4346    2.5922 C   0  0  0  0  0
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    1.0094   -3.6482    0.6511 C   0  0  0  0  0
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   -1.3516   -3.8329    0.1241 C   0  0  0  0  0
   -1.3207   -2.5467   -0.4137 C   0  0  0  0  0
   -0.1271   -1.8166   -0.4253 C   0  0  0  0  0
   -2.4428   -4.6551    0.1839 O   0  0  0  0  0
   -3.6473   -4.1636   -0.3893 C   0  0  0  0  0
    3.9376    0.0931    1.0124 N   0  0  0  0  0
    5.1569   -0.7206    0.9296 C   0  0  0  0  0
    6.4210    0.1334    0.6916 C   0  0  0  0  0
    6.6906    1.1423    1.8161 C   0  0  0  0  0
    6.8920    0.4220    3.0387 O   0  0  0  0  0
    7.2694    1.1595    4.1320 C   0  0  0  0  0
    7.9975    0.4944    5.1367 C   0  0  0  0  0
    8.3923    1.1914    6.2872 C   0  0  0  0  0
    8.0529    2.5385    6.4429 C   0  0  0  0  0
    7.3167    3.1915    5.4573 C   0  0  0  0  0
    6.9234    2.5049    4.3082 C   0  0  0  0  0
    9.3031    0.4530    7.5592 Cl  0  0  0  0  0
    8.4107   -1.1801    4.9213 Cl  0  0  0  0  0
    7.5507   -0.7403    0.5552 O   0  0  0  0  0
    1.4499    0.9936    0.4900 H   0  0  0  0  0
    1.8680    1.1556    2.2022 H   0  0  0  0  0
    0.6287    0.0084    1.7117 H   0  0  0  0  0
    3.1190   -0.7941    3.4056 H   0  0  0  0  0
    3.4239   -2.2999    2.5218 H   0  0  0  0  0
    1.7721   -1.8067    2.8974 H   0  0  0  0  0
    3.1497   -2.3285   -0.0709 H   0  0  0  0  0
    2.3586   -0.9993   -0.8696 H   0  0  0  0  0
    1.9074   -4.1024    1.0640 H   0  0  0  0  0
   -0.1968   -5.3789    1.0776 H   0  0  0  0  0
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   -3.5224   -3.9548   -1.4572 H   0  0  0  0  0
   -4.0054   -3.2792    0.1479 H   0  0  0  0  0
    3.8335    0.6271    0.1484 H   0  0  0  0  0
    5.0898   -1.4374    0.1040 H   0  0  0  0  0
    5.3037   -1.3122    1.8395 H   0  0  0  0  0
    6.3212    0.6726   -0.2574 H   0  0  0  0  0
    5.8421    1.8281    1.8993 H   0  0  0  0  0
    7.6043    1.7021    1.5819 H   0  0  0  0  0
    8.3540    3.0827    7.3343 H   0  0  0  0  0
    7.0404    4.2359    5.5867 H   0  0  0  0  0
    6.3271    3.0421    3.5773 H   0  0  0  0  0
    7.7418   -1.0801    1.4517 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
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 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL491251

>  <PubChem CID>
19360455

>  <Formula>
C20H25Cl2NO3

>  <Molecular Weight>
398.324000

>  <IUPAC Name>
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)NCC(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

>  <InChI Key>
DWAKJSOEJNKPME-UHFFFAOYSA-N

