
 CHEMBL334741

 60 63  0  0  0  0  0  0  0  0999 V2000
    1.5220    2.7589   -3.3245 C   0  0  0  0  0
    2.0806    2.7125   -1.9117 C   0  0  0  0  0
    3.2138    1.6886   -1.7728 C   0  0  0  0  0
    3.8120    1.6142   -0.3585 C   0  0  0  0  0
    4.4555    2.9059    0.0361 C   0  0  0  0  0
    5.6616    3.2913   -0.3408 N   0  0  0  0  0
    5.7456    4.6275   -0.0122 C   0  0  0  0  0
    4.5810    5.0507    0.6223 C   0  0  0  0  0
    3.8324    3.9005    0.7657 N   0  0  0  0  0
    2.5818    3.7946    1.5097 C   0  0  0  0  0
    2.8224    3.2770    2.9080 C   0  0  0  0  0
    3.4404    4.0824    3.8690 C   0  0  0  0  0
    3.7548    3.5714    5.1327 C   0  0  0  0  0
    3.4917    2.2325    5.4802 C   0  0  0  0  0
    2.8226    1.4523    4.5243 C   0  0  0  0  0
    2.4778    1.9685    3.2657 C   0  0  0  0  0
    4.0143    1.6678    6.7540 C   0  0  0  0  0
    5.3390    2.0046    7.1278 C   0  0  0  0  0
    5.9469    1.5031    8.2822 C   0  0  0  0  0
    5.2532    0.6280    9.1029 C   0  0  0  0  0
    3.9520    0.2646    8.7691 C   0  0  0  0  0
    3.3307    0.7735    7.6081 C   0  0  0  0  0
    1.9282    0.3631    7.3831 C   0  0  0  0  0
    1.0061    1.0600    7.0012 O   0  0  0  0  0
    1.7461   -0.9465    7.6451 O   0  0  0  0  0
    4.3649    6.3843    0.9854 C   0  0  0  0  0
    5.3835    7.2950    0.6960 C   0  0  0  0  0
    6.5766    6.8876    0.0933 C   0  0  0  0  0
    6.7873    5.5501   -0.2674 C   0  0  0  0  0
    7.9798    5.0630   -0.8459 N   0  0  0  0  0
    9.0494    5.8086   -1.2951 C   0  0  0  0  0
    9.0990    7.0315   -1.3887 O   0  0  0  0  0
   10.2544    4.9741   -1.6467 C   0  0  0  0  0
    1.0844    1.7970   -3.6068 H   0  0  0  0  0
    2.3041    3.0118   -4.0472 H   0  0  0  0  0
    0.7400    3.5224   -3.3930 H   0  0  0  0  0
    1.2708    2.4681   -1.2155 H   0  0  0  0  0
    2.4385    3.7164   -1.6605 H   0  0  0  0  0
    4.0065    1.9259   -2.4937 H   0  0  0  0  0
    2.8306    0.6958   -2.0395 H   0  0  0  0  0
    4.5776    0.8284   -0.3450 H   0  0  0  0  0
    3.0457    1.3025    0.3561 H   0  0  0  0  0
    1.8996    3.1441    0.9561 H   0  0  0  0  0
    2.1061    4.7805    1.5432 H   0  0  0  0  0
    3.7197    5.1081    3.6387 H   0  0  0  0  0
    4.2521    4.2344    5.8390 H   0  0  0  0  0
    2.5827    0.4116    4.7294 H   0  0  0  0  0
    1.9642    1.3177    2.5616 H   0  0  0  0  0
    5.9331    2.6643    6.4956 H   0  0  0  0  0
    6.9654    1.7943    8.5274 H   0  0  0  0  0
    5.7211    0.2290    9.9989 H   0  0  0  0  0
    3.4148   -0.4199    9.4231 H   0  0  0  0  0
    0.7941   -1.0921    7.4632 H   0  0  0  0  0
    3.4471    6.7151    1.4583 H   0  0  0  0  0
    5.2526    8.3449    0.9506 H   0  0  0  0  0
    7.3391    7.6411   -0.0797 H   0  0  0  0  0
    7.9956    4.0532   -0.9599 H   0  0  0  0  0
    9.9850    3.9407   -1.8772 H   0  0  0  0  0
   10.9473    4.9866   -0.8002 H   0  0  0  0  0
   10.7472    5.4052   -2.5232 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  1  0  0  0
  4 41  1  0  0  0
  4 42  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 43  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL334741

>  <PubChem CID>
10072002

>  <Formula>
C27H27N3O3

>  <Molecular Weight>
441.531000

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

>  <XlogP>
5.1

>  <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=CC=C2NC(=O)C

>  <Isomeric SMILES>
CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=CC=C2NC(=O)C

>  <InChI Std. ID>
InChI=1S/C27H27N3O3/c1-3-4-12-25-29-26-23(28-18(2)31)10-7-11-24(26)30(25)17-19-13-15-20(16-14-19)21-8-5-6-9-22(21)27(32)33/h5-11,13-16H,3-4,12,17H2,1-2H3,(H,28,31)(H,32,33)

>  <InChI Key>
GGORSLNOZHLIQM-UHFFFAOYSA-N

