
 CHEMBL3735831

 76 80  0  0  0  0  0  0  0  0999 V2000
    0.8564    0.5025    1.3192 C   0  0  0  0  0
    2.3770    0.4766    1.2914 C   0  0  0  0  0
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    6.1272    4.2301    3.5974 C   0  0  0  0  0
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    2.2815    2.4985    6.9392 O   0  0  0  0  0
    3.8859    1.7709    5.5567 O   0  0  0  0  0
   10.2205    2.3351   -0.8001 C   0  0  0  0  0
   11.4449    1.6487   -1.7287 S   0  0  0  0  0
   10.3145    3.5915   -0.2105 N   0  0  0  0  0
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   11.2995    5.3327   -1.7445 C   0  0  0  0  0
    9.9297    5.9946   -1.9509 C   0  0  0  0  0
   12.4576    6.3139   -1.8668 C   0  0  0  0  0
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   13.4784    8.4941   -1.5109 C   0  0  0  0  0
   12.3919    7.6262   -1.3750 C   0  0  0  0  0
    7.6023   -1.9320   -0.0591 C   0  0  0  0  0
    0.4867    0.1072    2.2702 H   0  0  0  0  0
    0.4391   -0.1082    0.5119 H   0  0  0  0  0
    0.4796    1.5242    1.2060 H   0  0  0  0  0
    2.7208   -0.5541    1.4415 H   0  0  0  0  0
    2.7643    1.0648    2.1312 H   0  0  0  0  0
    2.5043    2.0190   -0.2141 H   0  0  0  0  0
    2.5552    0.3918   -0.8549 H   0  0  0  0  0
    9.7679   -0.3454   -0.3949 H   0  0  0  0  0
    7.7362    3.4639   -0.6890 H   0  0  0  0  0
    3.8090    3.6698   -0.3370 H   0  0  0  0  0
    5.4792    4.1739   -0.4769 H   0  0  0  0  0
    7.0082    3.9571    1.6742 H   0  0  0  0  0
    7.1071    4.2794    4.0693 H   0  0  0  0  0
    2.7978    4.3309    4.2501 H   0  0  0  0  0
    2.6968    3.9062    1.8466 H   0  0  0  0  0
    6.5350    6.0717    5.6789 H   0  0  0  0  0
    6.8739    6.3597    8.0870 H   0  0  0  0  0
    5.5931    4.9860    9.7092 H   0  0  0  0  0
    3.9709    3.3098    8.8897 H   0  0  0  0  0
    3.1766    1.1086    5.4272 H   0  0  0  0  0
    9.5802    3.8711    0.4271 H   0  0  0  0  0
   12.3484    4.0817   -0.2831 H   0  0  0  0  0
   11.2894    5.2903    0.4371 H   0  0  0  0  0
   11.3993    4.6093   -2.5634 H   0  0  0  0  0
    9.6573    6.6453   -1.1135 H   0  0  0  0  0
    9.1434    5.2387   -2.0485 H   0  0  0  0  0
    9.9188    6.5959   -2.8670 H   0  0  0  0  0
   13.7404    4.8709   -2.8536 H   0  0  0  0  0
   15.6505    6.4104   -3.0826 H   0  0  0  0  0
   15.4927    8.7362   -2.2342 H   0  0  0  0  0
   13.4099    9.5119   -1.1355 H   0  0  0  0  0
   11.4963    7.9960   -0.8833 H   0  0  0  0  0
    8.5810   -2.3234    0.2367 H   0  0  0  0  0
    7.3176   -2.3863   -1.0130 H   0  0  0  0  0
    6.8812   -2.2350    0.7072 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3735831

>  <PubChem CID>
127034904

>  <Formula>
C35H35N3O2S

>  <Molecular Weight>
561.744000

>  <IUPAC Name>
2-[4-[[4-methyl-6-[[(2S)-2-phenylpropyl]carbamothioyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

>  <XlogP>
7.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC1=NC2=C(C=C(C=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C(=S)NCC(C)C5=CC=CC=C5)C

>  <Isomeric SMILES>
CCCC1=NC2=C(C=C(C=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C(=S)NC[C@@H](C)C5=CC=CC=C5)C

>  <InChI Std. ID>
InChI=1S/C35H35N3O2S/c1-4-10-32-37-33-23(2)19-28(34(41)36-21-24(3)26-11-6-5-7-12-26)20-31(33)38(32)22-25-15-17-27(18-16-25)29-13-8-9-14-30(29)35(39)40/h5-9,11-20,24H,4,10,21-22H2,1-3H3,(H,36,41)(H,39,40)/t24-/m1/s1

>  <InChI Key>
APMKQRTVQCWVSW-XMMPIXPASA-N

