
 CHEMBL130828

 55 58  0  0  0  0  0  0  0  0999 V2000
    2.8868   -1.3389   -1.8680 C   0  0  0  0  0
    1.9982   -0.1658   -1.4836 C   0  0  0  0  0
    2.7587    1.1546   -1.3430 C   0  0  0  0  0
    3.7733    1.1494   -0.1967 C   0  0  0  0  0
    4.4483    2.4769   -0.0708 C   0  0  0  0  0
    5.5444    2.8050   -0.7257 N   0  0  0  0  0
    5.7938    4.1123   -0.4123 C   0  0  0  0  0
    4.8241    4.6139    0.4481 C   0  0  0  0  0
    4.0158    3.5264    0.7183 N   0  0  0  0  0
    2.8801    3.5220    1.6316 C   0  0  0  0  0
    3.2867    3.1521    3.0400 C   0  0  0  0  0
    3.8306    4.1122    3.9022 C   0  0  0  0  0
    4.2596    3.7629    5.1866 C   0  0  0  0  0
    4.1561    2.4446    5.6549 C   0  0  0  0  0
    3.5793    1.4929    4.8017 C   0  0  0  0  0
    3.1534    1.8399    3.5130 C   0  0  0  0  0
    4.6314    2.0886    7.0063 C   0  0  0  0  0
    4.0905    2.7713    8.1166 C   0  0  0  0  0
    4.4802    2.4703    9.4251 C   0  0  0  0  0
    5.4152    1.4687    9.6602 C   0  0  0  0  0
    5.9651    0.7727    8.5859 C   0  0  0  0  0
    5.5909    1.0855    7.2672 C   0  0  0  0  0
    6.2629    0.2990    6.2076 C   0  0  0  0  0
    6.4486   -0.9024    6.2259 O   0  0  0  0  0
    6.7616    1.0886    5.2418 O   0  0  0  0  0
    4.8277    5.9519    0.8735 C   0  0  0  0  0
    5.8404    6.7968    0.3938 C   0  0  0  0  0
    6.8657    6.2725   -0.3983 C   0  0  0  0  0
    6.8416    4.9410   -0.8335 C   0  0  0  0  0
    5.9474    8.1035    0.8952 N   0  0  0  0  0
    2.2757   -2.2275   -2.0561 H   0  0  0  0  0
    3.5919   -1.5866   -1.0692 H   0  0  0  0  0
    3.4557   -1.1202   -2.7772 H   0  0  0  0  0
    1.4736   -0.3959   -0.5490 H   0  0  0  0  0
    1.2300   -0.0432   -2.2565 H   0  0  0  0  0
    2.0267    1.9560   -1.1797 H   0  0  0  0  0
    3.2640    1.3889   -2.2888 H   0  0  0  0  0
    4.5469    0.3962   -0.3856 H   0  0  0  0  0
    3.2854    0.8604    0.7360 H   0  0  0  0  0
    2.1232    2.8320    1.2441 H   0  0  0  0  0
    2.4210    4.5174    1.6129 H   0  0  0  0  0
    3.9470    5.1449    3.5849 H   0  0  0  0  0
    4.7024    4.5328    5.8161 H   0  0  0  0  0
    3.4641    0.4614    5.1302 H   0  0  0  0  0
    2.7220    1.0629    2.8877 H   0  0  0  0  0
    3.3407    3.5469    7.9648 H   0  0  0  0  0
    4.0460    3.0168   10.2590 H   0  0  0  0  0
    5.7174    1.2301   10.6768 H   0  0  0  0  0
    6.6980   -0.0101    8.7730 H   0  0  0  0  0
    7.1962    0.4794    4.6112 H   0  0  0  0  0
    4.0715    6.3305    1.5502 H   0  0  0  0  0
    7.6988    6.9016   -0.7009 H   0  0  0  0  0
    7.6201    4.5462   -1.4762 H   0  0  0  0  0
    6.4915    8.7203    0.2991 H   0  0  0  0  0
    5.0567    8.5140    1.1555 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7 29  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 52  1  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL130828

>  <PubChem CID>
10363552

>  <Formula>
C25H25N3O2

>  <Molecular Weight>
399.494000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2)N

>  <Isomeric SMILES>
CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2)N

>  <InChI Std. ID>
InChI=1S/C25H25N3O2/c1-2-3-8-24-27-22-14-13-19(26)15-23(22)28(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25(29)30/h4-7,9-15H,2-3,8,16,26H2,1H3,(H,29,30)

>  <InChI Key>
DJQPXPQWGMZSJC-UHFFFAOYSA-N

