
 CHEMBL552898

 53 53  0  0  0  0  0  0  0  0999 V2000
    5.4877    1.4177   -3.8984 C   0  0  0  0  0
    4.5249    2.1813   -2.9849 C   0  0  0  0  0
    3.1950    1.4102   -2.8785 C   0  0  0  0  0
    5.1680    2.3780   -1.6711 N   0  0  0  0  0
    4.4016    3.2585   -0.7786 C   0  0  0  0  0
    5.1846    3.5578    0.5140 C   0  0  0  0  0
    4.3623    4.4564    1.4456 C   0  0  0  0  0
    3.1833    3.8123    1.7714 O   0  0  0  0  0
    2.1972    4.2968    2.5659 C   0  0  0  0  0
    1.0566    3.5098    2.7575 C   0  0  0  0  0
    0.0128    3.9580    3.5680 C   0  0  0  0  0
    0.0960    5.2058    4.2025 C   0  0  0  0  0
    1.2364    6.0030    4.0110 C   0  0  0  0  0
    2.2825    5.5538    3.1980 C   0  0  0  0  0
   -1.0311    5.6706    5.0801 C   0  0  0  0  0
   -1.1848    4.7471    6.1360 O   0  0  0  0  0
   -2.3204    5.0820    6.9014 C   0  0  0  0  0
   -2.4702    4.0556    8.0229 C   0  0  0  0  0
   -3.7483    4.1000    8.8618 C   0  0  0  0  0
   -3.6764    2.5713    8.9124 C   0  0  0  0  0
   -2.8398    2.6233    7.6316 C   0  0  0  0  0
    5.4796    2.3618    1.1919 O   0  0  0  0  0
    1.2757   -1.7581    1.2319 Cl  0  0  0  0  0
    6.4372    1.9834   -4.0061 H   0  0  0  0  0
    5.0413    1.2870   -4.9075 H   0  0  0  0  0
    5.7152    0.4151   -3.4759 H   0  0  0  0  0
    4.3305    3.1702   -3.4574 H   0  0  0  0  0
    2.4422    1.9774   -2.2956 H   0  0  0  0  0
    2.7637    1.2530   -3.8898 H   0  0  0  0  0
    3.3528    0.4204   -2.3993 H   0  0  0  0  0
    5.3170    1.4487   -1.2116 H   0  0  0  0  0
    3.4421    2.7732   -0.5039 H   0  0  0  0  0
    4.1866    4.2214   -1.2940 H   0  0  0  0  0
    6.1251    4.1032    0.2599 H   0  0  0  0  0
    4.1402    5.4187    0.9335 H   0  0  0  0  0
    4.9490    4.6621    2.3679 H   0  0  0  0  0
    0.9809    2.5431    2.2744 H   0  0  0  0  0
   -0.8614    3.3329    3.7048 H   0  0  0  0  0
    1.3170    6.9693    4.4927 H   0  0  0  0  0
    3.1513    6.1846    3.0670 H   0  0  0  0  0
   -1.9469    5.7176    4.4467 H   0  0  0  0  0
   -0.8065    6.6827    5.4873 H   0  0  0  0  0
   -3.2410    5.0611    6.2740 H   0  0  0  0  0
   -2.1965    6.0834    7.3721 H   0  0  0  0  0
   -1.5863    4.0304    8.7051 H   0  0  0  0  0
   -4.6106    4.3835    8.2128 H   0  0  0  0  0
   -3.7437    4.6682    9.8158 H   0  0  0  0  0
   -3.0102    2.2764    9.7577 H   0  0  0  0  0
   -4.6214    1.9880    8.9130 H   0  0  0  0  0
   -2.0266    1.8798    7.4920 H   0  0  0  0  0
   -3.5385    2.6431    6.7618 H   0  0  0  0  0
    6.3883    2.0786    0.9094 H   0  0  0  0  0
    0.7425   -2.6386    0.3189 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6 22  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  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 37  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
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 15 16  1  0  0  0
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 18 21  1  0  0  0
 18 19  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
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 23 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL552898

>  <PubChem CID>
45259215

>  <Formula>
C18H30ClNO3

>  <Molecular Weight>
343.892000

>  <IUPAC Name>
1-[4-(cyclobutylmethoxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)NCC(COC1=CC=C(C=C1)COCC2CCC2)O.Cl

>  <Isomeric SMILES>
CC(C)NCC(COC1=CC=C(C=C1)COCC2CCC2)O.Cl

>  <InChI Std. ID>
InChI=1S/C18H29NO3.ClH/c1-14(2)19-10-17(20)13-22-18-8-6-16(7-9-18)12-21-11-15-4-3-5-15;/h6-9,14-15,17,19-20H,3-5,10-13H2,1-2H3;1H

>  <InChI Key>
GMPOWYCHHTVPQA-UHFFFAOYSA-N

