
 CHEMBL41360

 58 59  0  0  0  0  0  0  0  0999 V2000
   10.4358    3.5525    4.2004 C   0  0  0  0  0
    9.6002    2.5028    3.4630 C   0  0  0  0  0
    9.2493    1.3668    4.4252 C   0  0  0  0  0
    8.4026    3.1634    2.9314 N   0  0  0  0  0
    7.5735    2.2977    2.0769 C   0  0  0  0  0
    6.3631    3.0674    1.5071 C   0  0  0  0  0
    5.5038    3.6701    2.6290 C   0  0  0  0  0
    4.3270    4.2620    2.0597 O   0  0  0  0  0
    3.5061    4.9081    2.9489 C   0  0  0  0  0
    2.4543    5.6311    2.3809 C   0  0  0  0  0
    1.5618    6.3497    3.1865 C   0  0  0  0  0
    1.6995    6.3237    4.5732 C   0  0  0  0  0
    2.7526    5.6112    5.1429 C   0  0  0  0  0
    3.6480    4.9006    4.3386 C   0  0  0  0  0
    0.9155    7.0200    5.4493 O   0  0  0  0  0
   -0.4884    7.0382    5.1603 C   0  0  0  0  0
   -1.2529    6.3937    6.3166 C   0  0  0  0  0
   -0.9636    4.9946    6.3362 O   0  0  0  0  0
   -1.8300    4.2635    7.2004 C   0  0  0  0  0
   -1.4047    2.7940    7.2222 C   0  0  0  0  0
   -1.5767    2.1144    5.8834 C   0  0  0  0  0
   -0.5162    2.0943    4.9648 C   0  0  0  0  0
   -0.6679    1.4847    3.7189 C   0  0  0  0  0
   -1.8826    0.8954    3.3761 C   0  0  0  0  0
   -2.9465    0.9184    4.2773 C   0  0  0  0  0
   -2.7957    1.5256    5.5254 C   0  0  0  0  0
    6.8288    4.1023    0.6262 O   0  0  0  0  0
   10.7329    4.3684    3.5299 H   0  0  0  0  0
   11.3542    3.1058    4.5999 H   0  0  0  0  0
    9.8844    3.9898    5.0421 H   0  0  0  0  0
   10.2050    2.1072    2.6395 H   0  0  0  0  0
    8.5347    1.6958    5.1903 H   0  0  0  0  0
   10.1443    1.0007    4.9405 H   0  0  0  0  0
    8.8117    0.5144    3.8961 H   0  0  0  0  0
    8.6785    3.9697    2.3601 H   0  0  0  0  0
    7.1958    1.4455    2.6492 H   0  0  0  0  0
    8.1805    1.9219    1.2463 H   0  0  0  0  0
    5.7550    2.3887    0.8966 H   0  0  0  0  0
    6.0728    4.4523    3.1443 H   0  0  0  0  0
    5.2152    2.8729    3.3230 H   0  0  0  0  0
    2.3357    5.6528    1.3011 H   0  0  0  0  0
    0.7836    6.9357    2.7105 H   0  0  0  0  0
    2.8741    5.6041    6.2228 H   0  0  0  0  0
    4.4458    4.3585    4.8366 H   0  0  0  0  0
   -0.7506    6.5183    4.2342 H   0  0  0  0  0
   -0.7842    8.0898    5.0667 H   0  0  0  0  0
   -2.3282    6.5478    6.1694 H   0  0  0  0  0
   -0.9474    6.8267    7.2763 H   0  0  0  0  0
   -2.8649    4.3637    6.8550 H   0  0  0  0  0
   -1.7541    4.6752    8.2137 H   0  0  0  0  0
   -1.9891    2.2534    7.9766 H   0  0  0  0  0
   -0.3538    2.7163    7.5279 H   0  0  0  0  0
    0.4309    2.5715    5.2130 H   0  0  0  0  0
    0.1613    1.4795    3.0165 H   0  0  0  0  0
   -2.0013    0.4243    2.4044 H   0  0  0  0  0
   -3.8956    0.4652    4.0052 H   0  0  0  0  0
   -3.6359    1.5390    6.2144 H   0  0  0  0  0
    6.0402    4.6313    0.4035 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6 27  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
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 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
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 16 46  1  0  0  0
 17 18  1  0  0  0
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 17 48  1  0  0  0
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 21 22  2  0  0  0
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 22 23  1  0  0  0
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 27 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL41360

>  <PubChem CID>
13210828

>  <Formula>
C22H31NO4

>  <Molecular Weight>
373.493000

>  <IUPAC Name>
1-[4-[2-(2-phenylethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol

>  <XlogP>
3.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)NCC(COC1=CC=C(C=C1)OCCOCCC2=CC=CC=C2)O

>  <Isomeric SMILES>
CC(C)NCC(COC1=CC=C(C=C1)OCCOCCC2=CC=CC=C2)O

>  <InChI Std. ID>
InChI=1S/C22H31NO4/c1-18(2)23-16-20(24)17-27-22-10-8-21(9-11-22)26-15-14-25-13-12-19-6-4-3-5-7-19/h3-11,18,20,23-24H,12-17H2,1-2H3

>  <InChI Key>
FKOFOQSLZJGJHP-UHFFFAOYSA-N

