
 CHEMBL2036319

 64 67  0  0  0  0  0  0  0  0999 V2000
   -2.6099    2.2052   -3.3127 C   0  0  0  0  0
   -2.1743    3.4660   -3.8073 O   0  0  0  0  0
   -1.0712    4.0055   -3.2054 C   0  0  0  0  0
   -0.8648    5.3600   -3.4602 C   0  0  0  0  0
    0.2245    6.0345   -2.8976 C   0  0  0  0  0
    1.1403    5.3663   -2.0725 C   0  0  0  0  0
    0.9281    3.9963   -1.8401 C   0  0  0  0  0
   -0.1640    3.3204   -2.4017 C   0  0  0  0  0
    2.2886    6.0724   -1.4732 C   0  0  0  0  0
    2.1199    7.3000   -0.8050 C   0  0  0  0  0
    3.2077    7.9732   -0.2261 C   0  0  0  0  0
    4.4853    7.4072   -0.3170 C   0  0  0  0  0
    4.6725    6.1931   -0.9703 C   0  0  0  0  0
    3.5840    5.5348   -1.5445 C   0  0  0  0  0
    3.0040    9.2592    0.5394 C   0  0  0  0  0
    2.4633    9.0733    1.9738 C   0  0  0  0  0
    3.2921    8.1232    2.8020 C   0  0  0  0  0
    4.0215    8.3867    3.9013 C   0  0  0  0  0
    4.8467    7.3906    4.6667 C   0  0  0  0  0
    4.2420    5.9970    4.8383 C   0  0  0  0  0
    5.4582    5.0976    5.0052 C   0  0  0  0  0
    6.5381    5.8276    4.2472 C   0  0  0  0  0
    7.6438    5.3747    3.9959 O   0  0  0  0  0
    6.0986    7.1246    3.9847 N   0  0  0  0  0
    7.0602    8.1679    3.6266 C   0  0  0  0  0
    7.9240    8.5951    4.8159 C   0  0  0  0  0
    8.9676   10.0206    4.3847 S   0  0  0  0  0
    9.8984   10.1114    5.8641 C   0  0  0  0  0
   10.9457    9.3470    6.0525 N   0  0  0  0  0
   11.4925    9.5852    7.3148 C   0  0  0  0  0
   10.8079   10.5346    8.0548 C   0  0  0  0  0
    9.4890   11.1575    7.1548 S   0  0  0  0  0
   12.6779    8.8892    7.8083 C   0  0  0  0  0
   13.1401    9.0014    8.9356 O   0  0  0  0  0
   13.2774    8.0806    6.9079 O   0  0  0  0  0
    2.3854   10.3461    2.6145 O   0  0  0  0  0
   -3.5630    1.9686   -3.7951 H   0  0  0  0  0
   -2.7835    2.2419   -2.2313 H   0  0  0  0  0
   -1.9003    1.4132   -3.5723 H   0  0  0  0  0
   -1.5591    5.9005   -4.0991 H   0  0  0  0  0
    0.3570    7.0908   -3.1234 H   0  0  0  0  0
    1.6137    3.4382   -1.2053 H   0  0  0  0  0
   -0.2687    2.2613   -2.1954 H   0  0  0  0  0
    1.1227    7.7291   -0.7180 H   0  0  0  0  0
    5.3429    7.8999    0.1383 H   0  0  0  0  0
    5.6660    5.7559   -1.0315 H   0  0  0  0  0
    3.7588    4.5931   -2.0617 H   0  0  0  0  0
    2.3189    9.9089   -0.0224 H   0  0  0  0  0
    3.9465    9.8230    0.5690 H   0  0  0  0  0
    1.4418    8.6781    1.9305 H   0  0  0  0  0
    3.2820    7.1034    2.4184 H   0  0  0  0  0
    4.0398    9.4001    4.2951 H   0  0  0  0  0
    5.0845    7.7984    5.6574 H   0  0  0  0  0
    3.6849    5.6620    3.9579 H   0  0  0  0  0
    3.5632    5.9405    5.6936 H   0  0  0  0  0
    5.7556    5.0215    6.0553 H   0  0  0  0  0
    5.2899    4.1037    4.5851 H   0  0  0  0  0
    6.5121    9.0140    3.1987 H   0  0  0  0  0
    7.7051    7.7611    2.8376 H   0  0  0  0  0
    8.5570    7.7621    5.1403 H   0  0  0  0  0
    7.2881    8.8756    5.6624 H   0  0  0  0  0
   11.0270   10.8874    9.0540 H   0  0  0  0  0
   14.0410    7.7095    7.3909 H   0  0  0  0  0
    3.2640   10.7553    2.5479 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
 13 46  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 36  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 17 18  2  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
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 20 55  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 26 61  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 33  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 63  1  0  0  0
 36 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2036319

>  <PubChem CID>
57894063

>  <Formula>
C27H28N2O5S2

>  <Molecular Weight>
524.650000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2=CC(=CC=C2)CC(C=CC3CCC(=O)N3CCSC4=NC(=CS4)C(=O)O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2=CC(=CC=C2)C[C@@H](/C=C/[C@H]3CCC(=O)N3CCSC4=NC(=CS4)C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C27H28N2O5S2/c1-34-23-10-5-19(6-11-23)20-4-2-3-18(15-20)16-22(30)9-7-21-8-12-25(31)29(21)13-14-35-27-28-24(17-36-27)26(32)33/h2-7,9-11,15,17,21-22,30H,8,12-14,16H2,1H3,(H,32,33)/b9-7+/t21-,22+/m0/s1

>  <InChI Key>
DWLBFFMLIQEQIV-ORMBLBCUSA-N

