
 CHEMBL514743

 60 65  0  0  0  0  0  0  0  0999 V2000
    1.6773    0.6585   -0.0458 C   0  0  0  0  0
    3.0167    0.2009   -0.4800 C   0  0  0  0  0
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    5.1587   -0.1410   -0.8000 N   0  0  0  0  0
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    5.7821   -1.7741   -3.4985 C   0  0  0  0  0
    6.0054   -3.0422   -4.6144 S   0  0  0  0  0
    4.6635   -3.9220   -3.9909 C   0  0  0  0  0
    4.1635   -5.1466   -4.4778 C   0  0  0  0  0
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    6.5250   -0.2060   -0.2577 C   0  0  0  0  0
    6.5230   -0.3618    1.2897 C   0  0  0  0  0
    6.3361   -1.8071    1.7607 C   0  0  0  0  0
    7.3697   -2.7555    1.1563 C   0  0  0  0  0
    7.3682   -2.6427   -0.3696 C   0  0  0  0  0
    7.5513   -1.1979   -0.8345 C   0  0  0  0  0
    7.0613   -4.1006    1.5415 O   0  0  0  0  0
    8.3324   -4.7095    1.7538 C   0  0  0  0  0
    9.1599   -3.5824    2.3087 C   0  0  0  0  0
    8.6859   -2.4168    1.6288 O   0  0  0  0  0
    4.5797    2.2034    0.1152 C   0  0  0  0  0
    4.5450    3.2801   -0.9493 C   0  0  0  0  0
    3.3348    3.8974   -1.3028 C   0  0  0  0  0
    3.3055    4.9191   -2.2557 C   0  0  0  0  0
    4.4881    5.3320   -2.8635 C   0  0  0  0  0
    5.6967    4.7227   -2.5354 C   0  0  0  0  0
    5.7244    3.6965   -1.5861 C   0  0  0  0  0
    4.4580    6.6073   -4.0175 Cl  0  0  0  0  0
    0.9548   -0.1625   -0.0843 H   0  0  0  0  0
    1.3134    1.4569   -0.6982 H   0  0  0  0  0
    1.7093    1.0303    0.9823 H   0  0  0  0  0
    6.3866   -0.8854   -3.5902 H   0  0  0  0  0
    4.6378   -5.6414   -5.3207 H   0  0  0  0  0
    2.6340   -6.6460   -4.2544 H   0  0  0  0  0
    1.5421   -5.5121   -2.3439 H   0  0  0  0  0
    2.4460   -3.3921   -1.4703 H   0  0  0  0  0
    6.9285    0.7891   -0.4892 H   0  0  0  0  0
    5.7529    0.2553    1.7658 H   0  0  0  0  0
    7.4817    0.0101    1.6741 H   0  0  0  0  0
    6.4133   -1.8310    2.8549 H   0  0  0  0  0
    5.3230   -2.1516    1.5188 H   0  0  0  0  0
    8.1848   -3.2447   -0.7890 H   0  0  0  0  0
    6.4461   -3.0796   -0.7596 H   0  0  0  0  0
    8.5466   -0.8691   -0.4998 H   0  0  0  0  0
    7.6121   -1.1405   -1.9183 H   0  0  0  0  0
    8.2482   -5.5607    2.4346 H   0  0  0  0  0
    8.7157   -5.0605    0.7895 H   0  0  0  0  0
    8.9790   -3.4427    3.3780 H   0  0  0  0  0
   10.2316   -3.7142    2.1408 H   0  0  0  0  0
    5.5600    2.2236    0.6019 H   0  0  0  0  0
    3.8729    2.4769    0.9103 H   0  0  0  0  0
    2.4044    3.5949   -0.8299 H   0  0  0  0  0
    2.3602    5.3908   -2.5132 H   0  0  0  0  0
    6.6198    5.0451   -3.0092 H   0  0  0  0  0
    6.6781    3.2369   -1.3356 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7 15  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
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 10 11  2  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
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 14 41  1  0  0  0
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 17 18  1  0  0  0
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 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
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 30 33  1  0  0  0
 31 32  2  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL514743

>  <PubChem CID>
25110776

>  <Formula>
C27H27ClN2O2S

>  <Molecular Weight>
479.035000

>  <IUPAC Name>
2-(1-benzothiophen-3-yl)-5-[(4-chlorophenyl)methyl]-1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-methylimidazole

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(N(C(=N1)C2=CSC3=CC=CC=C32)C4CCC5(CC4)OCCO5)CC6=CC=C(C=C6)Cl

>  <Isomeric SMILES>
CC1=C(N(C(=N1)C2=CSC3=CC=CC=C32)C4CCC5(CC4)OCCO5)CC6=CC=C(C=C6)Cl

>  <InChI Std. ID>
InChI=1S/C27H27ClN2O2S/c1-18-24(16-19-6-8-20(28)9-7-19)30(21-10-12-27(13-11-21)31-14-15-32-27)26(29-18)23-17-33-25-5-3-2-4-22(23)25/h2-9,17,21H,10-16H2,1H3

>  <InChI Key>
CIWRQMNFWFPMGA-UHFFFAOYSA-N

