
 CHEMBL485131

 53 56  0  0  0  0  0  0  0  0999 V2000
    3.5630   -0.7591    2.1015 C   0  0  0  0  0
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    4.9815    1.4381    0.3971 C   0  0  0  0  0
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    5.9981    2.8434   -1.4996 C   0  0  0  0  0
    5.6836    4.1104   -2.3199 C   0  0  0  0  0
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    4.9138    3.8821    0.4838 C   0  0  0  0  0
    4.3958    3.8585    1.5962 O   0  0  0  0  0
    4.3335    4.0437   -3.0108 C   0  0  0  0  0
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    4.4462    4.0152   -4.3574 O   0  0  0  0  0
    6.0104    1.6083   -2.3813 C   0  0  0  0  0
    5.0850    1.3022   -3.2663 N   0  0  0  0  0
    5.4014    0.1197   -3.9125 C   0  0  0  0  0
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    7.3379    0.5093   -2.3122 S   0  0  0  0  0
    3.5170   -1.7818    2.4901 H   0  0  0  0  0
    2.6256   -0.2624    2.3659 H   0  0  0  0  0
    4.3831   -0.2526    2.6187 H   0  0  0  0  0
    3.0179   -1.4264    0.1396 H   0  0  0  0  0
    4.7407   -1.2878    0.3954 H   0  0  0  0  0
    3.9310    0.3879   -1.1672 H   0  0  0  0  0
    2.5279    2.3011   -0.5270 H   0  0  0  0  0
    2.2555    1.6218    1.0672 H   0  0  0  0  0
    1.4621    0.2645   -1.5699 H   0  0  0  0  0
    0.3795    1.2356   -0.5601 H   0  0  0  0  0
    1.0245   -0.2850    0.0621 H   0  0  0  0  0
    5.9195    0.8787    0.3150 H   0  0  0  0  0
    4.8559    1.6174    1.4700 H   0  0  0  0  0
    7.0172    2.9716   -1.1014 H   0  0  0  0  0
    6.4577    4.2160   -3.0936 H   0  0  0  0  0
    6.4723    6.6829   -2.9372 H   0  0  0  0  0
    6.5408    8.6365   -1.4287 H   0  0  0  0  0
    5.8396    8.4129    0.9405 H   0  0  0  0  0
    5.0729    6.2274    1.8078 H   0  0  0  0  0
    3.5201    3.8947   -4.6567 H   0  0  0  0  0
    3.7024   -0.0496   -5.2383 H   0  0  0  0  0
    4.4710   -2.1927   -6.2448 H   0  0  0  0  0
    6.5816   -3.2368   -5.4880 H   0  0  0  0  0
    7.9689   -2.1476   -3.7315 H   0  0  0  0  0
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  1 32  1  0  0  0
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  2 34  1  0  0  0
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  4  5  1  0  0  0
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  4 37  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
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  8 21  1  0  0  0
  8 43  1  0  0  0
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  9 18  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL485131

>  <PubChem CID>
44591719

>  <Formula>
C23H24N2O3S

>  <Molecular Weight>
408.516000

>  <IUPAC Name>
(3R,4R)-3-(1,3-benzothiazol-2-yl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(CC)CN1C(C(C2=CC=CC=C2C1=O)C(=O)O)C3=NC4=CC=CC=C4S3

>  <Isomeric SMILES>
CCC(CC)CN1[C@H]([C@@H](C2=CC=CC=C2C1=O)C(=O)O)C3=NC4=CC=CC=C4S3

>  <InChI Std. ID>
InChI=1S/C23H24N2O3S/c1-3-14(4-2)13-25-20(21-24-17-11-7-8-12-18(17)29-21)19(23(27)28)15-9-5-6-10-16(15)22(25)26/h5-12,14,19-20H,3-4,13H2,1-2H3,(H,27,28)/t19-,20-/m1/s1

>  <InChI Key>
AMECZIMRCNITSJ-WOJBJXKFSA-N

