
 CHEMBL130322

 64 67  0  0  0  0  0  0  0  0999 V2000
    0.8252    0.3328    0.7686 C   0  0  0  0  0
    2.3301    0.4549    0.9584 C   0  0  0  0  0
    3.0140    0.8865   -0.3362 C   0  0  0  0  0
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    5.2885   -0.0966   -0.1446 N   0  0  0  0  0
    6.5738    0.3831   -0.1014 C   0  0  0  0  0
    7.7930   -0.3217   -0.0222 C   0  0  0  0  0
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    8.9763    1.8359   -0.0844 C   0  0  0  0  0
    7.7557    2.5226   -0.1747 C   0  0  0  0  0
    6.5760    1.7712   -0.1486 C   0  0  0  0  0
    5.2392    2.1207   -0.0924 N   0  0  0  0  0
    4.7427    3.4775    0.1163 C   0  0  0  0  0
    4.6529    3.8104    1.5900 C   0  0  0  0  0
    5.8100    3.8832    2.3750 C   0  0  0  0  0
    5.7352    4.0439    3.7574 C   0  0  0  0  0
    4.5014    4.1772    4.4079 C   0  0  0  0  0
    3.3471    4.2047    3.6094 C   0  0  0  0  0
    3.4184    4.0105    2.2204 C   0  0  0  0  0
    4.4644    4.2431    5.8840 C   0  0  0  0  0
    5.2998    5.1726    6.5422 C   0  0  0  0  0
    5.3702    5.2448    7.9368 C   0  0  0  0  0
    4.5862    4.4003    8.7158 C   0  0  0  0  0
    3.7383    3.4861    8.0995 C   0  0  0  0  0
    3.6822    3.3912    6.6955 C   0  0  0  0  0
    2.7768    2.3499    6.1698 C   0  0  0  0  0
    1.6496    2.1243    6.5682 O   0  0  0  0  0
    3.3705    1.5700    5.2550 O   0  0  0  0  0
   10.2726    2.6221   -0.0559 C   0  0  0  0  0
   10.9319    2.7489   -1.3671 N   0  0  0  0  0
   10.1146    3.4932   -2.3275 C   0  0  0  0  0
   12.2259    3.4183   -1.2008 C   0  0  0  0  0
    7.8442   -1.8145    0.1154 C   0  0  0  0  0
    0.3465    0.0310    1.7043 H   0  0  0  0  0
    0.5871   -0.4187    0.0074 H   0  0  0  0  0
    0.3904    1.2870    0.4544 H   0  0  0  0  0
    2.7280   -0.5106    1.2936 H   0  0  0  0  0
    2.5361    1.1759    1.7564 H   0  0  0  0  0
    2.5963    1.8343   -0.6874 H   0  0  0  0  0
    2.7930    0.1525   -1.1229 H   0  0  0  0  0
    9.9406   -0.0827    0.0641 H   0  0  0  0  0
    7.7359    3.6061   -0.2345 H   0  0  0  0  0
    3.7732    3.5758   -0.3791 H   0  0  0  0  0
    5.4199    4.1746   -0.3899 H   0  0  0  0  0
    6.7962    3.7628    1.9408 H   0  0  0  0  0
    6.6606    4.0171    4.3291 H   0  0  0  0  0
    2.3679    4.3366    4.0676 H   0  0  0  0  0
    2.4939    3.9854    1.6476 H   0  0  0  0  0
    5.9197    5.8534    5.9613 H   0  0  0  0  0
    6.0398    5.9592    8.4094 H   0  0  0  0  0
    4.6449    4.4485    9.7996 H   0  0  0  0  0
    3.1289    2.8237    8.7132 H   0  0  0  0  0
    2.6948    0.9145    4.9924 H   0  0  0  0  0
   10.9468    2.1080    0.6436 H   0  0  0  0  0
   10.0883    3.6105    0.3884 H   0  0  0  0  0
    9.2067    2.9402   -2.5900 H   0  0  0  0  0
   10.6561    3.6361   -3.2686 H   0  0  0  0  0
    9.8256    4.4810   -1.9476 H   0  0  0  0  0
   12.8730    2.8492   -0.5288 H   0  0  0  0  0
   12.1130    4.4339   -0.7969 H   0  0  0  0  0
   12.7490    3.4882   -2.1601 H   0  0  0  0  0
    8.8181   -2.2103   -0.1879 H   0  0  0  0  0
    7.0822   -2.2865   -0.5110 H   0  0  0  0  0
    7.6647   -2.0942    1.1599 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  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4 12  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
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 16 17  2  0  0  0
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 17 20  1  0  0  0
 18 19  2  0  0  0
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 19 48  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL130322

>  <PubChem CID>
10094859

>  <Formula>
C28H31N3O2

>  <Molecular Weight>
441.575000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

>  <Isomeric SMILES>
CCCC1=NC2=C(C=C(C=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)CN(C)C)C

>  <InChI Std. ID>
InChI=1S/C28H31N3O2/c1-5-8-26-29-27-19(2)15-21(17-30(3)4)16-25(27)31(26)18-20-11-13-22(14-12-20)23-9-6-7-10-24(23)28(32)33/h6-7,9-16H,5,8,17-18H2,1-4H3,(H,32,33)

>  <InChI Key>
CAQRHLOFHNXARY-UHFFFAOYSA-N

