
 CHEMBL3735333

 74 78  0  0  0  0  0  0  0  0999 V2000
    0.4018   -0.4850    1.3350 C   0  0  0  0  0
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    5.7543    0.1238   -0.6952 C   0  0  0  0  0
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    8.1238    0.2980   -1.0973 C   0  0  0  0  0
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    6.8063    2.3317   -0.8179 C   0  0  0  0  0
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    5.0764    4.8402    2.9657 C   0  0  0  0  0
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    4.8963    6.4143    7.0622 C   0  0  0  0  0
    5.0655    5.4767    8.0715 C   0  0  0  0  0
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    9.2670    2.4831   -1.2901 C   0  0  0  0  0
   10.0308    2.1428   -2.1897 O   0  0  0  0  0
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    9.2020    3.8109    0.8670 C   0  0  0  0  0
   10.0103    2.9512    1.8602 C   0  0  0  0  0
   11.4546    3.3986    1.9779 C   0  0  0  0  0
   11.8214    4.4575    2.8250 C   0  0  0  0  0
   13.1537    4.8613    2.9255 C   0  0  0  0  0
   14.1343    4.2208    2.1718 C   0  0  0  0  0
   13.7832    3.1798    1.3147 C   0  0  0  0  0
   12.4515    2.7708    1.2162 C   0  0  0  0  0
    9.3793    3.0097    3.1422 O   0  0  0  0  0
    7.1133   -2.0111   -1.0103 C   0  0  0  0  0
    0.1902   -1.1846    2.1495 H   0  0  0  0  0
   -0.2238   -0.7558    0.4789 H   0  0  0  0  0
    0.1137    0.5175    1.6684 H   0  0  0  0  0
    2.1570   -1.5580    0.7119 H   0  0  0  0  0
    2.4685   -0.2555    1.8546 H   0  0  0  0  0
    1.6930    1.3624   -0.0445 H   0  0  0  0  0
    1.7797   -0.0145   -1.1225 H   0  0  0  0  0
    9.0876   -0.1647   -1.3073 H   0  0  0  0  0
    6.7287    3.4125   -0.8197 H   0  0  0  0  0
    2.7384    3.1120   -0.4915 H   0  0  0  0  0
    4.3050    3.7926   -0.8516 H   0  0  0  0  0
    5.5237    4.9518    0.8717 H   0  0  0  0  0
    5.8672    5.5482    3.2087 H   0  0  0  0  0
    2.6423    2.9291    4.3649 H   0  0  0  0  0
    2.3340    2.2893    2.0403 H   0  0  0  0  0
    4.4906    6.7587    4.9913 H   0  0  0  0  0
    4.9632    7.4766    7.2877 H   0  0  0  0  0
    5.2709    5.7973    9.0893 H   0  0  0  0  0
    5.0969    3.3883    8.5683 H   0  0  0  0  0
    5.2701    0.8220    5.2228 H   0  0  0  0  0
   10.4468    4.0019   -0.8197 H   0  0  0  0  0
    8.1366    3.6191    1.0100 H   0  0  0  0  0
    9.3510    4.8786    1.0674 H   0  0  0  0  0
    9.9789    1.8989    1.5536 H   0  0  0  0  0
   11.0670    4.9731    3.4171 H   0  0  0  0  0
   13.4258    5.6760    3.5918 H   0  0  0  0  0
   15.1720    4.5350    2.2498 H   0  0  0  0  0
   14.5479    2.6851    0.7205 H   0  0  0  0  0
   12.1986    1.9595    0.5352 H   0  0  0  0  0
    9.9877    2.5843    3.7718 H   0  0  0  0  0
    8.1055   -2.3463   -0.6909 H   0  0  0  0  0
    6.9470   -2.3316   -2.0432 H   0  0  0  0  0
    6.3779   -2.5038   -0.3657 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
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 41 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3735333

>  <PubChem CID>
127034874

>  <Formula>
C34H33N3O4

>  <Molecular Weight>
547.655000

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

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C34H33N3O4/c1-3-9-31-36-32-22(2)18-26(33(39)35-20-30(38)25-10-5-4-6-11-25)19-29(32)37(31)21-23-14-16-24(17-15-23)27-12-7-8-13-28(27)34(40)41/h4-8,10-19,30,38H,3,9,20-21H2,1-2H3,(H,35,39)(H,40,41)/t30-/m1/s1

>  <InChI Key>
BJQUTRCQUKHTLD-SSEXGKCCSA-N

