
 CHEMBL542777

 57 58  0  0  0  0  0  0  0  0999 V2000
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    1.2400    7.5867   -1.3219 C   0  0  0  0  0
    1.3898    8.6698   -0.2502 C   0  0  0  0  0
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    1.5415    5.0349    2.4826 O   0  0  0  0  0
    0.6270    4.9192    3.4911 C   0  0  0  0  0
   -0.0824    3.7635    3.8160 C   0  0  0  0  0
   -0.9561    3.7578    4.9097 C   0  0  0  0  0
   -1.1333    4.9059    5.6940 C   0  0  0  0  0
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    0.4545    6.0640    4.2701 C   0  0  0  0  0
   -2.0213    4.8639    6.9130 C   0  0  0  0  0
   -3.2181    5.8029    6.8243 C   0  0  0  0  0
   -4.1782    5.7092    8.3275 S   0  0  0  0  0
   -4.8310    4.4150    8.3625 O   0  0  0  0  0
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   -5.4262    6.9506    8.0903 C   0  0  0  0  0
   -6.3654    7.0513    9.2791 C   0  0  0  0  0
   -5.7345    7.5760   10.5612 C   0  0  0  0  0
   -6.9132    8.2069   11.2574 C   0  0  0  0  0
   -7.6706    8.8146   10.0995 C   0  0  0  0  0
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    2.2666    3.5513   -0.7927 O   0  0  0  0  0
   -0.1800    7.0639   -2.8897 H   0  0  0  0  0
   -0.1182    8.7914   -2.5193 H   0  0  0  0  0
   -0.9419    7.6828   -1.4123 H   0  0  0  0  0
    2.0585    7.6800   -2.0457 H   0  0  0  0  0
    0.6488    8.5480    0.5490 H   0  0  0  0  0
    1.2537    9.6666   -0.6833 H   0  0  0  0  0
    2.3857    8.6509    0.2033 H   0  0  0  0  0
    0.4819    6.1690   -0.0667 H   0  0  0  0  0
    2.7145    6.5155    0.7436 H   0  0  0  0  0
    3.3117    5.9927   -0.8441 H   0  0  0  0  0
    3.4975    4.1586    0.7309 H   0  0  0  0  0
    1.6781    3.0647    1.8101 H   0  0  0  0  0
    0.4541    4.0598    0.9981 H   0  0  0  0  0
    0.0421    2.8397    3.2607 H   0  0  0  0  0
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   -0.5121    6.9646    5.9605 H   0  0  0  0  0
    1.0156    6.9649    4.0319 H   0  0  0  0  0
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   -2.3764    3.8389    7.0795 H   0  0  0  0  0
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   -2.9025    6.8446    6.7108 H   0  0  0  0  0
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   -4.9283    7.9069    7.8996 H   0  0  0  0  0
   -6.8489    6.0850    9.4701 H   0  0  0  0  0
   -4.9826    8.3440   10.3432 H   0  0  0  0  0
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   -7.5202    7.4306   11.7382 H   0  0  0  0  0
   -6.6322    8.9408   12.0172 H   0  0  0  0  0
   -8.7470    8.8728   10.2850 H   0  0  0  0  0
   -7.3012    9.8197    9.8695 H   0  0  0  0  0
    1.6786    4.0733   -1.3771 H   0  0  0  0  0
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  1 28  1  0  0  0
  1 29  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
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  5 36  1  0  0  0
  6 26  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL542777

>  <PubChem CID>
44264144

>  <Formula>
C19H31NO5S

>  <Molecular Weight>
385.519000

>  <IUPAC Name>
1-[4-[2-(oxolan-2-ylmethylsulfonyl)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)NCC(COC1=CC=C(C=C1)CCS(=O)(=O)CC2CCCO2)O

>  <Isomeric SMILES>
CC(C)NCC(COC1=CC=C(C=C1)CCS(=O)(=O)CC2CCCO2)O

>  <InChI Std. ID>
InChI=1S/C19H31NO5S/c1-15(2)20-12-17(21)13-25-18-7-5-16(6-8-18)9-11-26(22,23)14-19-4-3-10-24-19/h5-8,15,17,19-21H,3-4,9-14H2,1-2H3

>  <InChI Key>
GEXUWPRQQVEBAJ-UHFFFAOYSA-N

