
 CHEMBL2036326

 65 69  0  0  0  0  0  0  0  0999 V2000
    0.8600   -0.6461   -4.2269 C   0  0  0  0  0
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   14.3021   -1.6447    4.1113 C   0  0  0  0  0
   15.3292   -3.0251    3.5216 S   0  0  0  0  0
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   16.7434   -3.2658    5.7788 N   0  0  0  0  0
   17.9379   -2.9074    6.4084 C   0  0  0  0  0
   18.7746   -2.1275    5.6277 C   0  0  0  0  0
   18.0811   -1.8671    4.0829 S   0  0  0  0  0
   18.2696   -3.3165    7.7695 C   0  0  0  0  0
   19.2645   -2.9620    8.3892 O   0  0  0  0  0
   17.3811   -4.1598    8.3416 O   0  0  0  0  0
   12.2753    0.9753   -1.1805 O   0  0  0  0  0
   -0.1173   -0.3375   -3.8414 H   0  0  0  0  0
    0.7328   -1.5694   -4.8009 H   0  0  0  0  0
    1.2126    0.1458   -4.8957 H   0  0  0  0  0
    3.6011   -0.6527   -4.3793 H   0  0  0  0  0
    1.9161   -1.6422    0.2466 H   0  0  0  0  0
    0.3066   -1.1765   -1.6100 H   0  0  0  0  0
    8.1566   -0.6704   -1.9449 H   0  0  0  0  0
   10.5283   -2.4526    1.1900 H   0  0  0  0  0
    8.4800   -3.3208    2.2458 H   0  0  0  0  0
    6.2746   -2.8858    1.2388 H   0  0  0  0  0
   10.6468   -0.8704   -2.1428 H   0  0  0  0  0
   11.5886   -1.5719   -0.8670 H   0  0  0  0  0
   10.2851    1.2168   -0.8271 H   0  0  0  0  0
   10.3285    0.3777    1.5076 H   0  0  0  0  0
   13.2766    1.1190    1.1546 H   0  0  0  0  0
   13.4255    1.2012    3.4949 H   0  0  0  0  0
   10.4145    1.7623    3.3367 H   0  0  0  0  0
   11.6957    2.8099    3.9470 H   0  0  0  0  0
   11.8935    1.5153    5.9586 H   0  0  0  0  0
   10.1680    1.1967    5.5831 H   0  0  0  0  0
   13.1003   -1.6223    2.2863 H   0  0  0  0  0
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   14.1387   -1.7461    5.1897 H   0  0  0  0  0
   14.8485   -0.7099    3.9461 H   0  0  0  0  0
   19.7420   -1.7208    5.8888 H   0  0  0  0  0
   17.7550   -4.3370    9.2267 H   0  0  0  0  0
   12.9547    0.2958   -1.0369 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
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 29 30  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 35  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
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 37 64  1  0  0  0
 38 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2036326

>  <PubChem CID>
58932681

>  <Formula>
C28H27N3O5S2

>  <Molecular Weight>
549.660000

>  <IUPAC Name>
2-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)CC(C=CC4CCC(=O)N4CCSC5=NC(=CS5)C(=O)O)O

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)C[C@@H](/C=C/[C@H]4CCC(=O)N4CCSC5=NC(=CS5)C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C28H27N3O5S2/c1-17-5-9-24-22(13-17)29-26(36-24)19-4-2-3-18(14-19)15-21(32)8-6-20-7-10-25(33)31(20)11-12-37-28-30-23(16-38-28)27(34)35/h2-6,8-9,13-14,16,20-21,32H,7,10-12,15H2,1H3,(H,34,35)/b8-6+/t20-,21+/m0/s1

>  <InChI Key>
JCIWYGNAXZWKCG-KSFASEQNSA-N

