
 CHEMBL2036325

 62 66  0  0  0  0  0  0  0  0999 V2000
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   -0.6324   -7.1183    2.9888 N   0  0  0  0  0
   -0.5169   -8.2577    3.7905 C   0  0  0  0  0
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    2.3183   -0.5333    3.1999 H   0  0  0  0  0
   -0.3252   -0.5227    0.3831 H   0  0  0  0  0
    0.2603   -1.5725   -1.6408 H   0  0  0  0  0
    2.2653   -3.2551   -0.0502 H   0  0  0  0  0
    1.3641   -3.2582   -3.0228 H   0  0  0  0  0
    4.1610   -3.7294   -1.8139 H   0  0  0  0  0
    3.6977   -2.3149   -2.7396 H   0  0  0  0  0
    3.3617   -2.4890   -5.2274 H   0  0  0  0  0
    4.0165   -3.7142   -7.2703 H   0  0  0  0  0
    4.8960   -6.0156   -7.1262 H   0  0  0  0  0
    4.4950   -5.8762   -2.8384 H   0  0  0  0  0
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    2.6012   -8.7740    3.8643 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 27  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2036325

>  <PubChem CID>
10348321

>  <Formula>
C27H24ClN3O4S3

>  <Molecular Weight>
586.136000

>  <IUPAC Name>
2-[2-[(2R)-2-[(E,3S)-4-[3-(5-chloro-1,3-benzothiazol-2-yl)phenyl]-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC(=O)N(C1C=CC(CC2=CC=CC(=C2)C3=NC4=C(S3)C=CC(=C4)Cl)O)CCSC5=NC(=CS5)C(=O)O

>  <Isomeric SMILES>
C1CC(=O)N([C@H]1/C=C/[C@H](CC2=CC=CC(=C2)C3=NC4=C(S3)C=CC(=C4)Cl)O)CCSC5=NC(=CS5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H24ClN3O4S3/c28-18-4-8-23-21(14-18)29-25(38-23)17-3-1-2-16(12-17)13-20(32)7-5-19-6-9-24(33)31(19)10-11-36-27-30-22(15-37-27)26(34)35/h1-5,7-8,12,14-15,19-20,32H,6,9-11,13H2,(H,34,35)/b7-5+/t19-,20+/m0/s1

>  <InChI Key>
COBKGDMIGLRUQR-CNIPWFDFSA-N

