
 CHEMBL2036318

 63 66  0  0  0  0  0  0  0  0999 V2000
    1.6868   -3.4372   -2.7645 C   0  0  0  0  0
    2.9697   -2.8423   -2.2656 C   0  0  0  0  0
    4.0240   -2.5871   -3.1460 C   0  0  0  0  0
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    6.7326   -1.3116   -0.8058 C   0  0  0  0  0
    7.4154   -0.2737   -1.4668 C   0  0  0  0  0
    8.6579    0.1984   -1.0113 C   0  0  0  0  0
    9.2242   -0.3718    0.1337 C   0  0  0  0  0
    8.5626   -1.3933    0.8090 C   0  0  0  0  0
    7.3319   -1.8586    0.3414 C   0  0  0  0  0
    9.3486    1.3439   -1.7155 C   0  0  0  0  0
    8.7539    2.7154   -1.3585 C   0  0  0  0  0
    8.9749    3.0892    0.0822 C   0  0  0  0  0
    8.0172    3.0011    1.0223 C   0  0  0  0  0
    8.1267    3.2928    2.4915 C   0  0  0  0  0
    9.4958    3.7328    3.0086 C   0  0  0  0  0
    9.1640    4.5257    4.2624 C   0  0  0  0  0
    7.8112    5.1064    3.9440 C   0  0  0  0  0
    7.2571    5.9851    4.5850 O   0  0  0  0  0
    7.2718    4.4053    2.8653 N   0  0  0  0  0
    5.8363    4.4823    2.5875 C   0  0  0  0  0
    4.9320    3.8755    3.6689 C   0  0  0  0  0
    5.0163    2.0540    3.7269 S   0  0  0  0  0
    4.1171    1.7542    5.1979 C   0  0  0  0  0
    3.3350    2.6649    5.7267 N   0  0  0  0  0
    2.7542    2.1806    6.8986 C   0  0  0  0  0
    3.1215    0.8843    7.2172 C   0  0  0  0  0
    4.1992    0.2639    6.0376 S   0  0  0  0  0
    1.8419    2.9807    7.7084 C   0  0  0  0  0
    1.3179    2.6144    8.7537 O   0  0  0  0  0
    1.5856    4.2148    7.2177 O   0  0  0  0  0
    9.3889    3.7148   -2.1544 O   0  0  0  0  0
    1.4948   -3.1419   -3.8014 H   0  0  0  0  0
    0.8377   -3.0919   -2.1655 H   0  0  0  0  0
    1.7366   -4.5293   -2.7126 H   0  0  0  0  0
    3.9140   -2.7886   -4.2092 H   0  0  0  0  0
    6.0433   -1.9110   -3.3840 H   0  0  0  0  0
    4.4720   -1.8898    0.6336 H   0  0  0  0  0
    2.3564   -2.8015   -0.1937 H   0  0  0  0  0
    6.9677    0.1850   -2.3473 H   0  0  0  0  0
   10.1797   -0.0154    0.5118 H   0  0  0  0  0
    9.0054   -1.8335    1.6984 H   0  0  0  0  0
    6.8477   -2.6731    0.8764 H   0  0  0  0  0
    9.2839    1.1880   -2.8009 H   0  0  0  0  0
   10.4258    1.3288   -1.5000 H   0  0  0  0  0
    7.6863    2.7375   -1.6086 H   0  0  0  0  0
    9.9805    3.4149    0.3323 H   0  0  0  0  0
    7.0491    2.6077    0.7123 H   0  0  0  0  0
    7.8110    2.4095    3.0570 H   0  0  0  0  0
   10.0080    4.4014    2.3069 H   0  0  0  0  0
   10.1587    2.8859    3.2136 H   0  0  0  0  0
    9.0702    3.8750    5.1372 H   0  0  0  0  0
    9.8964    5.3137    4.4511 H   0  0  0  0  0
    5.6167    4.0674    1.5993 H   0  0  0  0  0
    5.5978    5.5521    2.5304 H   0  0  0  0  0
    3.8945    4.1560    3.4574 H   0  0  0  0  0
    5.1969    4.2796    4.6513 H   0  0  0  0  0
    2.8095    0.2913    8.0664 H   0  0  0  0  0
    0.9766    4.6095    7.8719 H   0  0  0  0  0
    9.0050    4.5688   -1.8892 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
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 25 26  1  0  0  0
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 26 27  1  0  0  0
 27 28  2  0  0  0
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 28 29  1  0  0  0
 29 30  2  0  0  0
 29 32  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 62  1  0  0  0
 35 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2036318

>  <PubChem CID>
57893982

>  <Formula>
C27H28N2O4S2

>  <Molecular Weight>
508.651000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=CC(=CC=C2)CC(C=CC3CCC(=O)N3CCSC4=NC(=CS4)C(=O)O)O

>  <Isomeric SMILES>
CC1=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/C27H28N2O4S2/c1-18-5-7-20(8-6-18)21-4-2-3-19(15-21)16-23(30)11-9-22-10-12-25(31)29(22)13-14-34-27-28-24(17-35-27)26(32)33/h2-9,11,15,17,22-23,30H,10,12-14,16H2,1H3,(H,32,33)/b11-9+/t22-,23+/m0/s1

>  <InChI Key>
PJFILWNETZMJRD-RBJONROZSA-N

