
 CHEMBL490827

 64 68  0  0  0  0  0  0  0  0999 V2000
    2.8115   -0.3842   -0.8453 C   0  0  0  0  0
    2.3212    0.9858   -0.8041 N   0  0  0  0  0
    0.8707    1.1830   -0.8329 C   0  0  0  0  0
    0.1285    0.5638    0.3312 C   0  0  0  0  0
   -0.3436   -0.7538    0.2675 C   0  0  0  0  0
   -1.0682   -1.3113    1.3295 C   0  0  0  0  0
   -1.3558   -0.5715    2.4893 C   0  0  0  0  0
   -0.8763    0.7505    2.5380 C   0  0  0  0  0
   -0.1359    1.3074    1.4853 C   0  0  0  0  0
   -2.1439   -1.1373    3.6071 C   0  0  0  0  0
   -2.1015   -2.4880    3.9595 C   0  0  0  0  0
   -2.8832   -2.9468    5.0196 C   0  0  0  0  0
   -3.6897   -2.0515    5.7070 C   0  0  0  0  0
   -3.6760   -0.7282    5.3063 C   0  0  0  0  0
   -2.9260   -0.2570    4.2850 N   0  0  0  0  0
    3.1547    2.0917   -0.6170 C   0  0  0  0  0
    2.7116    3.2396   -0.5248 O   0  0  0  0  0
    4.6765    1.8258   -0.6247 C   0  0  0  0  0
    5.4553    2.8721   -0.0022 N   0  0  0  0  0
    5.5304    2.9596    1.3677 C   0  0  0  0  0
    4.9125    2.1821    2.0942 O   0  0  0  0  0
    6.3984    4.0138    1.8599 C   0  0  0  0  0
    7.4013    4.5109    1.1495 N   0  0  0  0  0
    8.0727    5.3531    2.0006 C   0  0  0  0  0
    9.2473    6.0897    1.7828 C   0  0  0  0  0
    9.7551    6.8778    2.8231 C   0  0  0  0  0
    9.1046    6.9356    4.0559 C   0  0  0  0  0
    7.9319    6.2103    4.2908 C   0  0  0  0  0
    7.4425    5.4242    3.2393 C   0  0  0  0  0
    6.3423    4.6050    3.1053 N   0  0  0  0  0
    5.2893    4.4317    4.0941 C   0  0  0  0  0
    4.1694    5.4199    3.8721 C   0  0  0  0  0
    3.1263    5.1364    2.9773 C   0  0  0  0  0
    2.1172    6.0724    2.7439 C   0  0  0  0  0
    2.1345    7.2988    3.4042 C   0  0  0  0  0
    3.1621    7.5923    4.2974 C   0  0  0  0  0
    4.1747    6.6601    4.5288 C   0  0  0  0  0
    3.7760   -0.4408   -1.3546 H   0  0  0  0  0
    2.1129   -1.0204   -1.3948 H   0  0  0  0  0
    2.9230   -0.7465    0.1810 H   0  0  0  0  0
    0.5039    0.7493   -1.7721 H   0  0  0  0  0
    0.6216    2.2489   -0.8891 H   0  0  0  0  0
   -0.1696   -1.3579   -0.6198 H   0  0  0  0  0
   -1.4342   -2.3297    1.2203 H   0  0  0  0  0
   -1.0871    1.3658    3.4123 H   0  0  0  0  0
    0.2122    2.3357    1.5675 H   0  0  0  0  0
   -1.4585   -3.1851    3.4331 H   0  0  0  0  0
   -2.8574   -3.9943    5.3061 H   0  0  0  0  0
   -4.3095   -2.3743    6.5357 H   0  0  0  0  0
   -4.2868    0.0151    5.8107 H   0  0  0  0  0
    5.0041    1.7456   -1.6658 H   0  0  0  0  0
    4.9059    0.8966   -0.0966 H   0  0  0  0  0
    5.9153    3.5948   -0.5462 H   0  0  0  0  0
    9.7512    6.0375    0.8242 H   0  0  0  0  0
   10.6672    7.4487    2.6670 H   0  0  0  0  0
    9.5160    7.5553    4.8502 H   0  0  0  0  0
    7.4355    6.2598    5.2534 H   0  0  0  0  0
    5.7303    4.5633    5.0888 H   0  0  0  0  0
    4.9222    3.4034    4.0732 H   0  0  0  0  0
    3.0883    4.1879    2.4436 H   0  0  0  0  0
    1.3225    5.8434    2.0378 H   0  0  0  0  0
    1.3500    8.0272    3.2178 H   0  0  0  0  0
    3.1798    8.5513    4.8083 H   0  0  0  0  0
    4.9727    6.9158    5.2212 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2 16  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  6  7  2  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 45  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 13  2  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 15  2  0  0  0
 14 50  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 30  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  2  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 29  2  0  0  0
 28 57  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 60  1  0  0  0
 34 35  2  0  0  0
 34 61  1  0  0  0
 35 36  1  0  0  0
 35 62  1  0  0  0
 36 37  2  0  0  0
 36 63  1  0  0  0
 37 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL490827

>  <PubChem CID>
44579967

>  <Formula>
C30H27N5O2

>  <Molecular Weight>
489.579000

>  <IUPAC Name>
1-benzyl-N-[2-[methyl-[(4-pyridin-2-ylphenyl)methyl]amino]-2-oxoethyl]benzimidazole-2-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(CC1=CC=C(C=C1)C2=CC=CC=N2)C(=O)CNC(=O)C3=NC4=CC=CC=C4N3CC5=CC=CC=C5

>  <Isomeric SMILES>
CN(CC1=CC=C(C=C1)C2=CC=CC=N2)C(=O)CNC(=O)C3=NC4=CC=CC=C4N3CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C30H27N5O2/c1-34(20-23-14-16-24(17-15-23)25-11-7-8-18-31-25)28(36)19-32-30(37)29-33-26-12-5-6-13-27(26)35(29)21-22-9-3-2-4-10-22/h2-18H,19-21H2,1H3,(H,32,37)

>  <InChI Key>
ZYRLXRXALPXHFZ-UHFFFAOYSA-N

