
 timolol

 45 46  0  0  0  0  0  0  0  0999 V2000
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    3.0815    2.7335   -4.5191 C   0  0  0  0  0
    1.5853    2.8582   -4.1858 C   0  0  0  0  0
    3.2393    1.7103   -5.6603 C   0  0  0  0  0
    3.8737    2.2248   -3.3869 N   0  0  0  0  0
    3.8161    3.0101   -2.1476 C   0  0  0  0  0
    4.5944    2.2872   -1.0258 C   0  0  0  0  0
    4.5956    3.0999    0.2768 C   0  0  0  0  0
    3.2372    3.3141    0.6875 O   0  0  0  0  0
    3.1094    4.2090    1.7026 C   0  0  0  0  0
    4.0983    4.3117    2.5950 N   0  0  0  0  0
    3.5806    5.5038    3.6439 S   0  0  0  0  0
    2.1034    5.8855    2.9687 N   0  0  0  0  0
    1.9500    5.0658    1.9222 C   0  0  0  0  0
    0.8456    5.0633    1.0994 N   0  0  0  0  0
    0.0444    3.8209    1.0410 C   0  0  0  0  0
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   -0.0266    6.2599    1.1102 C   0  0  0  0  0
    3.9937    1.0011   -0.7855 O   0  0  0  0  0
    4.6975    4.0275   -5.2286 H   0  0  0  0  0
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    5.6298    2.1097   -1.3412 H   0  0  0  0  0
    5.1040    4.0577    0.1070 H   0  0  0  0  0
    5.1201    2.5261    1.0516 H   0  0  0  0  0
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    3.1589    1.1745   -0.3136 H   0  0  0  0  0
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M  END

>  <Chemical Name>
timolol

>  <PubChem CID>
33624

>  <Formula>
C13H24N4O3S

>  <Molecular Weight>
316.420000

>  <IUPAC Name>
(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O

>  <Isomeric SMILES>
CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O

>  <InChI Std. ID>
InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1

>  <InChI Key>
BLJRIMJGRPQVNF-JTQLQIEISA-N

