
 CHEMBL208410

 61 64  0  0  0  0  0  0  0  0999 V2000
   -2.4291   -2.6261    0.5790 C   0  0  0  0  0
   -3.4365   -2.0264    1.5555 C   0  0  0  0  0
   -2.5515   -1.4704    2.6426 C   0  0  0  0  0
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    2.5312   -2.7754   -2.6853 C   0  0  0  0  0
    2.2492    0.7777   -0.3026 O   0  0  0  0  0
   -0.1269   -0.9086    2.9130 C   0  0  0  0  0
    0.2738   -1.8270    4.0713 C   0  0  0  0  0
    0.8027   -3.2003    3.6449 C   0  0  0  0  0
    2.0458   -3.1526    2.7992 C   0  0  0  0  0
    2.2265   -3.6645    1.5300 C   0  0  0  0  0
    3.5343   -3.4117    1.0263 C   0  0  0  0  0
    4.3281   -2.7301    1.9296 C   0  0  0  0  0
    3.4893   -2.4443    3.3922 S   0  0  0  0  0
    5.6872   -2.2668    1.7827 C   0  0  0  0  0
    6.4037   -1.7055    2.6003 O   0  0  0  0  0
    6.1480   -2.5028    0.5346 O   0  0  0  0  0
   -2.1845   -3.6477    0.8991 H   0  0  0  0  0
   -2.8131   -2.6831   -0.4435 H   0  0  0  0  0
   -4.1133   -2.7869    1.9515 H   0  0  0  0  0
   -4.0059   -1.2089    1.1046 H   0  0  0  0  0
   -0.2966   -2.3220    0.5216 H   0  0  0  0  0
   -2.1747    0.0909    0.0751 H   0  0  0  0  0
   -1.4810   -0.8551   -1.2241 H   0  0  0  0  0
    0.0023    0.9096    0.7739 H   0  0  0  0  0
   -0.2898    1.2522   -0.8990 H   0  0  0  0  0
    1.4669   -1.0692    0.0667 H   0  0  0  0  0
    1.2670    0.2489   -2.7129 H   0  0  0  0  0
    0.4519   -1.2582   -2.3130 H   0  0  0  0  0
    3.8481    0.3327   -2.3094 H   0  0  0  0  0
    6.2942    0.2921   -2.5579 H   0  0  0  0  0
    8.3690   -0.9533   -3.0280 H   0  0  0  0  0
    8.2818   -3.3873   -3.5037 H   0  0  0  0  0
    6.1222   -4.5761   -3.5008 H   0  0  0  0  0
    3.6411   -4.5392   -3.2041 H   0  0  0  0  0
    1.5872   -3.3142   -2.6658 H   0  0  0  0  0
    3.0769    0.3001   -0.1133 H   0  0  0  0  0
   -0.4220    0.0642    3.3237 H   0  0  0  0  0
    0.7240   -0.7409    2.2500 H   0  0  0  0  0
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    1.0283   -1.3094    4.6761 H   0  0  0  0  0
    0.0161   -3.7416    3.1044 H   0  0  0  0  0
    1.0146   -3.7935    4.5439 H   0  0  0  0  0
    1.4526   -4.1854    0.9792 H   0  0  0  0  0
    3.8814   -3.7090    0.0431 H   0  0  0  0  0
    7.0467   -2.1172    0.5294 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 21  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
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 30 32  1  0  0  0
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 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL208410

>  <PubChem CID>
44409737

>  <Formula>
C26H29NO4S

>  <Molecular Weight>
451.581000

>  <IUPAC Name>
5-[3-[(2S)-2-(3-hydroxy-4-naphthalen-2-ylbutyl)-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(=O)N(C1CCC(CC2=CC3=CC=CC=C3C=C2)O)CCCC4=CC=C(S4)C(=O)O

>  <Isomeric SMILES>
C1CC(=O)N([C@H]1CCC(CC2=CC3=CC=CC=C3C=C2)O)CCCC4=CC=C(S4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H29NO4S/c28-22(17-18-7-8-19-4-1-2-5-20(19)16-18)11-9-21-10-14-25(29)27(21)15-3-6-23-12-13-24(32-23)26(30)31/h1-2,4-5,7-8,12-13,16,21-22,28H,3,6,9-11,14-15,17H2,(H,30,31)/t21-,22?/m0/s1

>  <InChI Key>
XMZZINOBVHKJPS-HMTLIYDFSA-N

