
 CHEMBL2037290

 65 69  0  0  0  0  0  0  0  0999 V2000
   11.6735    5.6971   -2.5296 C   0  0  0  0  0
   11.3604    5.7321   -1.0644 C   0  0  0  0  0
   10.0503    5.8126   -0.5575 C   0  0  0  0  0
    9.8525    5.8635    0.8130 C   0  0  0  0  0
   10.8604    5.8121    1.7666 C   0  0  0  0  0
   12.1601    5.7068    1.2630 C   0  0  0  0  0
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    8.5126    5.9717    1.0395 O   0  0  0  0  0
    7.9621    5.9636   -0.2181 C   0  0  0  0  0
    8.8357    5.8519   -1.2016 N   0  0  0  0  0
    6.5075    6.0271   -0.2765 C   0  0  0  0  0
    5.7752    6.7210    0.6973 C   0  0  0  0  0
    4.3709    6.7467    0.6764 C   0  0  0  0  0
    3.6991    6.0748   -0.3506 C   0  0  0  0  0
    4.4176    5.4062   -1.3437 C   0  0  0  0  0
    5.8139    5.3860   -1.3089 C   0  0  0  0  0
    3.6083    7.4723    1.7609 C   0  0  0  0  0
    3.2279    6.5972    2.9737 C   0  0  0  0  0
    4.4045    6.0529    3.7334 C   0  0  0  0  0
    4.3397    5.1595    4.7376 C   0  0  0  0  0
    5.5339    4.5814    5.4385 C   0  0  0  0  0
    6.4505    3.7973    4.5001 C   0  0  0  0  0
    7.8255    3.9245    5.1339 C   0  0  0  0  0
    7.7403    5.2069    5.9213 C   0  0  0  0  0
    8.6924    5.7489    6.4608 O   0  0  0  0  0
    6.4043    5.5959    5.9986 N   0  0  0  0  0
    5.9630    6.5745    6.9922 C   0  0  0  0  0
    5.3906    7.8821    6.4360 C   0  0  0  0  0
    6.5719    8.7657    5.3685 S   0  0  0  0  0
    5.6162   10.1703    4.9654 C   0  0  0  0  0
    4.3917   10.0662    4.4975 N   0  0  0  0  0
    3.8773   11.3448    4.2404 C   0  0  0  0  0
    4.7432   12.3796    4.5497 C   0  0  0  0  0
    6.2251   11.7607    5.1390 S   0  0  0  0  0
    2.5420   11.5598    3.6952 C   0  0  0  0  0
    2.0426   12.6499    3.4423 O   0  0  0  0  0
    1.8469   10.4224    3.4727 O   0  0  0  0  0
    2.4427    7.3645    3.8864 O   0  0  0  0  0
   12.4348    6.4456   -2.7725 H   0  0  0  0  0
   10.7858    5.9191   -3.1304 H   0  0  0  0  0
   12.0422    4.7066   -2.8123 H   0  0  0  0  0
   10.6485    5.8499    2.8281 H   0  0  0  0  0
   12.9977    5.6577    1.9569 H   0  0  0  0  0
   13.4370    5.5963   -0.4628 H   0  0  0  0  0
    6.3107    7.2506    1.4846 H   0  0  0  0  0
    2.6118    6.0736   -0.3901 H   0  0  0  0  0
    3.8903    4.8948   -2.1454 H   0  0  0  0  0
    6.3625    4.8543   -2.0846 H   0  0  0  0  0
    2.6938    7.9036    1.3312 H   0  0  0  0  0
    4.1868    8.3451    2.0929 H   0  0  0  0  0
    2.6062    5.7607    2.6318 H   0  0  0  0  0
    5.3872    6.4072    3.4362 H   0  0  0  0  0
    3.3644    4.8018    5.0617 H   0  0  0  0  0
    5.2095    3.9382    6.2661 H   0  0  0  0  0
    6.4849    4.2306    3.4926 H   0  0  0  0  0
    6.1396    2.7531    4.3912 H   0  0  0  0  0
    8.0243    3.0996    5.8246 H   0  0  0  0  0
    8.6145    3.9834    4.3797 H   0  0  0  0  0
    6.8061    6.8143    7.6520 H   0  0  0  0  0
    5.2135    6.0856    7.6262 H   0  0  0  0  0
    5.1351    8.5362    7.2773 H   0  0  0  0  0
    4.4650    7.6973    5.8888 H   0  0  0  0  0
    4.5755   13.4434    4.4492 H   0  0  0  0  0
    0.9824   10.7308    3.1345 H   0  0  0  0  0
    2.9152    8.2072    4.0418 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 10  1  0  0  0
  3  4  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 42  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
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
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 16 48  1  0  0  0
 17 18  1  0  0  0
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 18 38  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 19 20  2  0  0  0
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 20 21  1  0  0  0
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 22 23  1  0  0  0
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 22 56  1  0  0  0
 23 24  1  0  0  0
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 23 58  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 27 60  1  0  0  0
 28 29  1  0  0  0
 28 61  1  0  0  0
 28 62  1  0  0  0
 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
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 64  1  0  0  0
 38 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2037290

>  <PubChem CID>
58932678

>  <Formula>
C28H27N3O5S2

>  <Molecular Weight>
549.660000

>  <IUPAC Name>
2-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(4-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=C2C(=CC=C1)OC(=N2)C3=CC(=CC=C3)CC(C=CC4CCC(=O)N4CCSC5=NC(=CS5)C(=O)O)O

>  <Isomeric SMILES>
CC1=C2C(=CC=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/c1-17-4-2-7-23-25(17)30-26(36-23)19-6-3-5-18(14-19)15-21(32)10-8-20-9-11-24(33)31(20)12-13-37-28-29-22(16-38-28)27(34)35/h2-8,10,14,16,20-21,32H,9,11-13,15H2,1H3,(H,34,35)/b10-8+/t20-,21+/m0/s1

>  <InChI Key>
LBKVVYLADFVUQO-BPFVEMAFSA-N

