
 CHEMBL2375994

 51 52  0  0  0  0  0  0  0  0999 V2000
    6.8368    5.2518   -0.6237 C   0  0  0  0  0
    7.0804    4.1078    0.3499 C   0  0  0  0  0
    5.7760    3.6825    1.0236 C   0  0  0  0  0
    4.8720    4.4626    1.3127 O   0  0  0  0  0
    5.6781    2.2531    1.4046 C   0  0  0  0  0
    6.7362    1.3872    1.1021 C   0  0  0  0  0
    7.9772    1.9216    0.4456 C   0  0  0  0  0
    7.6744    3.0422   -0.3851 O   0  0  0  0  0
    6.6350    0.0438    1.4973 C   0  0  0  0  0
    5.5328   -0.4127    2.2457 C   0  0  0  0  0
    4.4749    0.4615    2.5040 C   0  0  0  0  0
    4.5438    1.7900    2.0796 C   0  0  0  0  0
    5.5664   -1.7158    2.6687 O   0  0  0  0  0
    4.8266   -2.0175    3.8457 C   0  0  0  0  0
    7.6975   -0.7838    1.2193 O   0  0  0  0  0
    7.3446   -1.7766    0.2423 C   0  0  0  0  0
    8.5597   -2.6626   -0.0435 C   0  0  0  0  0
    9.1221   -3.3057    1.2428 C   0  0  0  0  0
   10.2102   -4.2348    0.8767 N   0  0  0  0  0
   10.8232   -4.9668    2.0047 C   0  0  0  0  0
   11.4117   -4.0206    3.0650 C   0  0  0  0  0
    9.8209   -5.9313    2.6588 C   0  0  0  0  0
   11.9741   -5.7981    1.4045 C   0  0  0  0  0
    8.1972   -3.6967   -0.9678 O   0  0  0  0  0
    7.7767    5.5620   -1.0928 H   0  0  0  0  0
    6.3930    6.1197   -0.1260 H   0  0  0  0  0
    6.1655    4.9398   -1.4319 H   0  0  0  0  0
    7.7733    4.4431    1.1320 H   0  0  0  0  0
    8.7147    2.2111    1.2039 H   0  0  0  0  0
    8.4329    1.1693   -0.2052 H   0  0  0  0  0
    3.5832    0.1379    3.0311 H   0  0  0  0  0
    3.7183    2.4668    2.2941 H   0  0  0  0  0
    5.0922   -1.3414    4.6654 H   0  0  0  0  0
    5.0906   -3.0345    4.1516 H   0  0  0  0  0
    3.7499   -2.0008    3.6519 H   0  0  0  0  0
    7.0265   -1.2900   -0.6894 H   0  0  0  0  0
    6.5147   -2.4096    0.5761 H   0  0  0  0  0
    9.3456   -2.0586   -0.5133 H   0  0  0  0  0
    8.3158   -3.8560    1.7381 H   0  0  0  0  0
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   10.9396   -3.7008    0.3988 H   0  0  0  0  0
   12.0944   -3.2916    2.6134 H   0  0  0  0  0
   11.9795   -4.5805    3.8173 H   0  0  0  0  0
   10.6318   -3.4679    3.5997 H   0  0  0  0  0
    9.3567   -6.5883    1.9141 H   0  0  0  0  0
    9.0215   -5.3999    3.1856 H   0  0  0  0  0
   10.3193   -6.5718    3.3960 H   0  0  0  0  0
   11.6089   -6.4967    0.6424 H   0  0  0  0  0
   12.4796   -6.3890    2.1774 H   0  0  0  0  0
   12.7307   -5.1572    0.9359 H   0  0  0  0  0
    8.8219   -4.4278   -0.7766 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  9 10  2  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
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 11 31  1  0  0  0
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 13 14  1  0  0  0
 14 33  1  0  0  0
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 14 35  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
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 17 24  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2375994

>  <PubChem CID>
53339617

>  <Formula>
C18H27NO5

>  <Molecular Weight>
337.416000

>  <IUPAC Name>
8-[3-(tert-butylamino)-2-hydroxypropoxy]-7-methoxy-3-methyl-1H-isochromen-4-one

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1C(=O)C2=C(CO1)C(=C(C=C2)OC)OCC(CNC(C)(C)C)O

>  <Isomeric SMILES>
CC1C(=O)C2=C(CO1)C(=C(C=C2)OC)OCC(CNC(C)(C)C)O

>  <InChI Std. ID>
InChI=1S/C18H27NO5/c1-11-16(21)13-6-7-15(22-5)17(14(13)10-23-11)24-9-12(20)8-19-18(2,3)4/h6-7,11-12,19-20H,8-10H2,1-5H3

>  <InChI Key>
GAHLUZGNAVVXLH-UHFFFAOYSA-N

