
 CHEMBL2037289

 65 69  0  0  0  0  0  0  0  0999 V2000
    2.7310   -1.4504   -6.4026 C   0  0  0  0  0
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   14.7388   -1.4476    4.1380 C   0  0  0  0  0
   15.9670   -2.6641    3.5723 S   0  0  0  0  0
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   17.3805   -2.6351    5.8416 N   0  0  0  0  0
   18.5114   -2.1000    6.4625 C   0  0  0  0  0
   19.2405   -1.2374    5.6606 C   0  0  0  0  0
   18.5274   -1.1193    4.1075 S   0  0  0  0  0
   18.8853   -2.4213    7.8358 C   0  0  0  0  0
   19.8266   -1.9252    8.4440 O   0  0  0  0  0
   18.1077   -3.3506    8.4351 O   0  0  0  0  0
   12.5979    0.6320   -1.2222 O   0  0  0  0  0
    1.6829   -1.1334   -6.3940 H   0  0  0  0  0
    2.8028   -2.4041   -6.9347 H   0  0  0  0  0
    3.2978   -0.6908   -6.9508 H   0  0  0  0  0
    5.3669   -1.4435   -5.5958 H   0  0  0  0  0
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    1.3059   -1.8383   -4.1086 H   0  0  0  0  0
    8.7229   -1.1869   -2.3113 H   0  0  0  0  0
   10.6899   -2.7682    1.1862 H   0  0  0  0  0
    8.5343   -3.6364    2.0070 H   0  0  0  0  0
    6.4692   -3.2977    0.6951 H   0  0  0  0  0
   11.2097   -1.3554   -2.1835 H   0  0  0  0  0
   11.9961   -1.9481   -0.7555 H   0  0  0  0  0
   10.5809    0.7803   -0.9901 H   0  0  0  0  0
   10.5495    0.0010    1.3851 H   0  0  0  0  0
   13.4332    0.9950    1.1374 H   0  0  0  0  0
   13.4502    1.2270    3.4671 H   0  0  0  0  0
   10.3939    1.3033    3.2199 H   0  0  0  0  0
   11.4786    2.5604    3.8156 H   0  0  0  0  0
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   10.1887    0.7811    5.4814 H   0  0  0  0  0
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   14.5880   -1.5534    5.2178 H   0  0  0  0  0
   15.1365   -0.4435    3.9559 H   0  0  0  0  0
   20.1422   -0.6960    5.9117 H   0  0  0  0  0
   18.4973   -3.4511    9.3255 H   0  0  0  0  0
   13.3042    0.0029   -0.9994 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  2  0  0  0
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  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
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 38 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2037289

>  <PubChem CID>
58932683

>  <Formula>
C28H27N3O5S2

>  <Molecular Weight>
549.660000

>  <IUPAC Name>
2-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(6-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)N=C(O2)C3=CC(=CC=C3)CC(C=CC4CCC(=O)N4CCSC5=NC(=CS5)C(=O)O)O

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)N=C(O2)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/c1-17-5-9-22-24(13-17)36-26(29-22)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>
JUFYXGLEONTECM-KSFASEQNSA-N

