
 CHEMBL524348

 67 71  0  0  0  0  0  0  0  0999 V2000
    2.1430    0.7982    3.5543 C   0  0  0  0  0
    2.8948    0.5624    2.3695 O   0  0  0  0  0
    3.3093    1.6701    1.6838 C   0  0  0  0  0
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    3.3502    2.9699    2.1834 C   0  0  0  0  0
    4.6710    4.9140   -0.8729 C   0  0  0  0  0
    4.1602    6.2382   -0.5384 N   0  0  0  0  0
    5.0695    7.0573    0.1570 C   0  0  0  0  0
    4.8299    8.1543    0.6452 O   0  0  0  0  0
    6.4307    6.3935    0.3586 C   0  0  0  0  0
    6.4765    5.0297   -0.8281 S   0  0  0  0  0
    7.5916    7.3476    0.1127 C   0  0  0  0  0
    7.9046    8.1788    1.3376 C   0  0  0  0  0
    7.6937    9.3904    1.3686 O   0  0  0  0  0
    8.4542    7.5841    2.4355 N   0  0  0  0  0
    9.1018    6.2846    2.5345 C   0  0  0  0  0
   10.5698    6.3394    2.1026 C   0  0  0  0  0
   11.2135    4.9976    2.1832 C   0  0  0  0  0
   11.4186    4.1187    1.1849 C   0  0  0  0  0
   12.1036    2.8559    1.6442 C   0  0  0  0  0
   12.2883    3.1461    3.1011 C   0  0  0  0  0
   12.8794    2.3532    4.0711 C   0  0  0  0  0
   12.9477    2.8499    5.3737 C   0  0  0  0  0
   12.4301    4.1180    5.6837 C   0  0  0  0  0
   11.8333    4.9084    4.6957 C   0  0  0  0  0
   11.7653    4.4116    3.4044 C   0  0  0  0  0
    2.8062    6.6116   -0.8669 C   0  0  0  0  0
    2.3054    7.9045   -0.6457 C   0  0  0  0  0
    0.9761    8.2615   -0.9504 C   0  0  0  0  0
    0.1055    7.3217   -1.5049 C   0  0  0  0  0
    0.5898    6.0282   -1.7328 C   0  0  0  0  0
    1.9141    5.6841   -1.4274 C   0  0  0  0  0
   -1.3163    7.5595   -1.8742 C   0  0  0  0  0
   -2.1260    6.6391   -1.8880 O   0  0  0  0  0
   -1.6931    8.8137   -2.2526 N   0  0  0  0  0
    0.5077    9.8817   -0.5578 Cl  0  0  0  0  0
    1.7725   -0.1672    3.9122 H   0  0  0  0  0
    1.2745    1.4350    3.3532 H   0  0  0  0  0
    2.7724    1.2256    4.3412 H   0  0  0  0  0
    3.7233    0.4134   -0.0116 H   0  0  0  0  0
    4.4983    2.2524   -1.4482 H   0  0  0  0  0
    3.7997    5.0246    1.8008 H   0  0  0  0  0
    3.0516    3.1988    3.2014 H   0  0  0  0  0
    4.4009    4.6891   -1.9113 H   0  0  0  0  0
    6.4332    5.9747    1.3695 H   0  0  0  0  0
    7.3698    8.0372   -0.7122 H   0  0  0  0  0
    8.5113    6.8175   -0.1618 H   0  0  0  0  0
    8.6398    8.2532    3.1751 H   0  0  0  0  0
    8.5590    5.5562    1.9268 H   0  0  0  0  0
    9.0165    5.9748    3.5817 H   0  0  0  0  0
   11.1188    7.0656    2.7148 H   0  0  0  0  0
   10.6342    6.7163    1.0740 H   0  0  0  0  0
   11.1248    4.2759    0.1561 H   0  0  0  0  0
   13.0640    2.7263    1.1377 H   0  0  0  0  0
   11.4608    1.9847    1.4892 H   0  0  0  0  0
   13.2823    1.3753    3.8289 H   0  0  0  0  0
   13.4092    2.2517    6.1561 H   0  0  0  0  0
   12.4980    4.4894    6.7037 H   0  0  0  0  0
   11.4426    5.8881    4.9474 H   0  0  0  0  0
    2.9321    8.6872   -0.2291 H   0  0  0  0  0
   -0.0681    5.2678   -2.1545 H   0  0  0  0  0
    2.1949    4.6552   -1.6323 H   0  0  0  0  0
   -1.0830    9.6182   -2.1854 H   0  0  0  0  0
   -2.6700    8.9668   -2.4656 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
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  3  8  1  0  0  0
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  4 43  1  0  0  0
  5  6  2  0  0  0
  5 44  1  0  0  0
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  6  9  1  0  0  0
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  9 14  1  0  0  0
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 30 31  2  0  0  0
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 31 32  1  0  0  0
 31 63  1  0  0  0
 32 33  2  0  0  0
 32 39  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
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 38 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL524348

>  <PubChem CID>
44580873

>  <Formula>
C30H28ClN3O4S

>  <Molecular Weight>
562.081000

>  <IUPAC Name>
2-chloro-4-[5-[2-[2-(3H-inden-1-yl)ethylamino]-2-oxoethyl]-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2N(C(=O)C(S2)CC(=O)NCCC3=CCC4=CC=CC=C43)C5=CC(=C(C=C5)C(=O)N)Cl

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2N(C(=O)C(S2)CC(=O)NCCC3=CCC4=CC=CC=C43)C5=CC(=C(C=C5)C(=O)N)Cl

>  <InChI Std. ID>
InChI=1S/C30H28ClN3O4S/c1-38-22-11-8-20(9-12-22)30-34(21-10-13-24(28(32)36)25(31)16-21)29(37)26(39-30)17-27(35)33-15-14-19-7-6-18-4-2-3-5-23(18)19/h2-5,7-13,16,26,30H,6,14-15,17H2,1H3,(H2,32,36)(H,33,35)

>  <InChI Key>
SUERYCQVOKCEDW-UHFFFAOYSA-N

