
 CHEMBL2435834

 70 74  0  0  0  0  0  0  0  0999 V2000
    0.6801    0.3757   -1.8449 C   0  0  0  0  0
    2.1857    0.5547   -1.7366 C   0  0  0  0  0
    2.6346    0.6499   -0.2781 C   0  0  0  0  0
    4.1201    0.7684   -0.1859 C   0  0  0  0  0
    4.9331   -0.2671   -0.1483 N   0  0  0  0  0
    6.2017    0.2443   -0.1743 C   0  0  0  0  0
    7.4252   -0.4467   -0.1505 C   0  0  0  0  0
    8.6083    0.3151   -0.2478 C   0  0  0  0  0
    8.5910    1.7145   -0.3824 C   0  0  0  0  0
    7.3551    2.3936   -0.3646 C   0  0  0  0  0
    6.1792    1.6325   -0.2457 C   0  0  0  0  0
    4.8360    1.9506   -0.1431 N   0  0  0  0  0
    4.2891    3.2905    0.0439 C   0  0  0  0  0
    4.2408    3.6404    1.5151 C   0  0  0  0  0
    5.3803    4.1382    2.1564 C   0  0  0  0  0
    5.4084    4.2879    3.5453 C   0  0  0  0  0
    4.2970    3.9631    4.3411 C   0  0  0  0  0
    3.1275    3.5566    3.6821 C   0  0  0  0  0
    3.1016    3.3877    2.2910 C   0  0  0  0  0
    4.3952    4.0240    5.8162 C   0  0  0  0  0
    4.8979    5.1970    6.4187 C   0  0  0  0  0
    5.0623    5.3038    7.8030 C   0  0  0  0  0
    4.7120    4.2430    8.6300 C   0  0  0  0  0
    4.1921    3.0781    8.0723 C   0  0  0  0  0
    4.0450    2.9601    6.6788 C   0  0  0  0  0
    3.5206    1.6640    6.2062 C   0  0  0  0  0
    2.5400    1.1014    6.6560 O   0  0  0  0  0
    4.3009    1.1095    5.2679 O   0  0  0  0  0
    9.8434    2.5439   -0.5671 C   0  0  0  0  0
    9.7357    3.7668   -0.5956 O   0  0  0  0  0
   11.0262    1.8373   -0.7154 N   0  0  0  0  0
   12.3155    2.3260   -1.0163 C   0  0  0  0  0
   12.6286    3.6668   -1.2237 C   0  0  0  0  0
   13.9331    4.0404   -1.5782 C   0  0  0  0  0
   14.9436    3.0811   -1.7160 C   0  0  0  0  0
   14.6305    1.7383   -1.4982 C   0  0  0  0  0
   13.3311    1.3673   -1.1460 C   0  0  0  0  0
   16.3213    3.4687   -2.1642 C   0  0  0  0  0
    7.4864   -1.9408   -0.0286 C   0  0  0  0  0
    0.3812    0.3083   -2.8956 H   0  0  0  0  0
    0.1513    1.2214   -1.3941 H   0  0  0  0  0
    0.3572   -0.5408   -1.3407 H   0  0  0  0  0
    2.4823    1.4592   -2.2816 H   0  0  0  0  0
    2.6834   -0.2894   -2.2301 H   0  0  0  0  0
    2.3264   -0.2563    0.2586 H   0  0  0  0  0
    2.1301    1.4831    0.2147 H   0  0  0  0  0
    9.5363   -0.2435   -0.2150 H   0  0  0  0  0
    7.3187    3.4754   -0.4533 H   0  0  0  0  0
    3.2945    3.3332   -0.4115 H   0  0  0  0  0
    4.9162    3.9989   -0.5090 H   0  0  0  0  0
    6.2807    4.3704    1.5926 H   0  0  0  0  0
    6.3363    4.6199    4.0081 H   0  0  0  0  0
    2.2290    3.3250    4.2514 H   0  0  0  0  0
    2.1855    3.0223    1.8352 H   0  0  0  0  0
    5.1722    6.0510    5.8005 H   0  0  0  0  0
    5.4669    6.2181    8.2312 H   0  0  0  0  0
    4.8452    4.3211    9.7059 H   0  0  0  0  0
    3.9192    2.2483    8.7220 H   0  0  0  0  0
    3.8681    0.2618    5.0389 H   0  0  0  0  0
   10.9889    0.8343   -0.6550 H   0  0  0  0  0
   11.8779    4.4458   -1.1348 H   0  0  0  0  0
   14.1487    5.0920   -1.7555 H   0  0  0  0  0
   15.3919    0.9698   -1.6106 H   0  0  0  0  0
   13.1246    0.3119   -0.9894 H   0  0  0  0  0
   17.0765    2.8261   -1.6987 H   0  0  0  0  0
   16.5531    4.5010   -1.8839 H   0  0  0  0  0
   16.3991    3.3721   -3.2519 H   0  0  0  0  0
    8.5186   -2.3055   -0.0255 H   0  0  0  0  0
    6.9647   -2.4073   -0.8698 H   0  0  0  0  0
    7.0141   -2.2580    0.9066 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  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 39  1  0  0  0
  8  9  2  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  2  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 53  1  0  0  0
 19 54  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 23  2  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 25  2  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 59  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 61  1  0  0  0
 34 35  2  0  0  0
 34 62  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  2  0  0  0
 36 63  1  0  0  0
 37 64  1  0  0  0
 38 65  1  0  0  0
 38 66  1  0  0  0
 38 67  1  0  0  0
 39 68  1  0  0  0
 39 69  1  0  0  0
 39 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2435834

>  <PubChem CID>
73357018

>  <Formula>
C33H31N3O3

>  <Molecular Weight>
517.629000

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

>  <XlogP>
6.9

>  <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(=O)NC5=CC=C(C=C5)C)C

>  <Isomeric SMILES>
CCCC1=NC2=C(C=C(C=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C(=O)NC5=CC=C(C=C5)C)C

>  <InChI Std. ID>
InChI=1S/C33H31N3O3/c1-4-7-30-35-31-22(3)18-25(32(37)34-26-16-10-21(2)11-17-26)19-29(31)36(30)20-23-12-14-24(15-13-23)27-8-5-6-9-28(27)33(38)39/h5-6,8-19H,4,7,20H2,1-3H3,(H,34,37)(H,38,39)

>  <InChI Key>
BZHLUYSOYJBCMN-UHFFFAOYSA-N

