
 CHEMBL187975

 68 72  0  0  0  0  0  0  0  0999 V2000
    0.9490    0.6047    0.7214 C   0  0  0  0  0
    2.3821    0.3672    0.3489 C   0  0  0  0  0
    3.2343   -0.3061    1.2248 C   0  0  0  0  0
    4.6020   -0.4740    0.9349 C   0  0  0  0  0
    5.1280    0.0069   -0.2929 C   0  0  0  0  0
    4.2581    0.6901   -1.1802 C   0  0  0  0  0
    2.9069    0.8801   -0.8379 C   0  0  0  0  0
    4.7410    1.2794   -2.4806 C   0  0  0  0  0
    6.4994   -0.1472   -0.6268 N   0  0  0  0  0
    7.3039   -1.3250   -0.5962 C   0  0  0  0  0
    6.9413   -2.6566   -0.6085 C   0  0  0  0  0
    7.9650   -3.6121   -0.5525 C   0  0  0  0  0
    9.3236   -3.2321   -0.5038 C   0  0  0  0  0
    9.6979   -1.8872   -0.5119 C   0  0  0  0  0
    8.6710   -0.9719   -0.5573 C   0  0  0  0  0
    8.6674    0.4182   -0.5403 N   0  0  0  0  0
    7.3832    0.9003   -0.6156 C   0  0  0  0  0
    7.3604    2.2076   -0.6512 N   0  0  0  0  0
    8.7051    2.5919   -0.5560 C   0  0  0  0  0
    9.5277    1.4669   -0.3884 C   0  0  0  0  0
   10.9786    1.3702   -0.0762 C   0  0  0  0  0
   11.2348    1.5976    1.3605 N   0  0  0  0  0
   10.7042    0.5120    2.2158 C   0  0  0  0  0
    9.8646    1.0672    3.3637 C   0  0  0  0  0
    9.2945   -0.0513    4.2136 C   0  0  0  0  0
    9.7878   -0.0097    5.4716 F   0  0  0  0  0
    7.9486    0.0466    4.3044 F   0  0  0  0  0
    9.5718   -1.2778    3.7162 F   0  0  0  0  0
   12.6921    1.7719    1.5665 C   0  0  0  0  0
   13.0727    2.2505    2.9522 C   0  0  0  0  0
   13.5083    1.3469    3.9347 C   0  0  0  0  0
   13.8434    1.7934    5.2138 C   0  0  0  0  0
   13.7643    3.1498    5.5208 C   0  0  0  0  0
   13.3398    4.0587    4.5533 C   0  0  0  0  0
   12.9863    3.6113    3.2786 C   0  0  0  0  0
    9.1201    4.0366   -0.6125 C   0  0  0  0  0
    9.4860    4.5217    0.6016 F   0  0  0  0  0
   10.1924    4.2069   -1.4376 F   0  0  0  0  0
    8.1433    4.8528   -1.0884 F   0  0  0  0  0
    5.4433   -1.1501    1.9874 C   0  0  0  0  0
    0.3386    0.8126   -0.1635 H   0  0  0  0  0
    0.8769    1.4582    1.4034 H   0  0  0  0  0
    0.5252   -0.2787    1.2099 H   0  0  0  0  0
    2.8358   -0.6820    2.1662 H   0  0  0  0  0
    2.2587    1.4385   -1.5109 H   0  0  0  0  0
    3.9204    1.3541   -3.2026 H   0  0  0  0  0
    5.5068    0.6526   -2.9475 H   0  0  0  0  0
    5.1411    2.2839   -2.3132 H   0  0  0  0  0
    5.9004   -2.9571   -0.6524 H   0  0  0  0  0
    7.7086   -4.6700   -0.5445 H   0  0  0  0  0
   10.0901   -4.0040   -0.4580 H   0  0  0  0  0
   10.7428   -1.6130   -0.4763 H   0  0  0  0  0
   11.4808    2.1527   -0.6607 H   0  0  0  0  0
   11.4145    0.4260   -0.4125 H   0  0  0  0  0
   11.5002   -0.1419    2.5910 H   0  0  0  0  0
   10.0592   -0.1598    1.6489 H   0  0  0  0  0
    9.0415    1.6695    2.9610 H   0  0  0  0  0
   10.4571    1.7329    3.9988 H   0  0  0  0  0
   13.0776    2.5200    0.8602 H   0  0  0  0  0
   13.2310    0.8432    1.3333 H   0  0  0  0  0
   13.5828    0.2848    3.7139 H   0  0  0  0  0
   14.1661    1.0836    5.9712 H   0  0  0  0  0
   14.0314    3.4990    6.5148 H   0  0  0  0  0
   13.2793    5.1172    4.7921 H   0  0  0  0  0
   12.6422    4.3302    2.5378 H   0  0  0  0  0
    6.4553   -0.7379    2.0260 H   0  0  0  0  0
    5.4857   -2.2277    1.8058 H   0  0  0  0  0
    5.0166   -0.9956    2.9851 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  4  5  2  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 45  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 12 13  2  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 14 15  2  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 29  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 24 58  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 65  1  0  0  0
 36 39  1  0  0  0
 36 38  1  0  0  0
 36 37  1  0  0  0
 40 66  1  0  0  0
 40 67  1  0  0  0
 40 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL187975

>  <PubChem CID>
20780075

>  <Formula>
C30H28F6N4

>  <Molecular Weight>
558.572000

>  <IUPAC Name>
N-benzyl-3,3,3-trifluoro-N-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)imidazo[1,2-a]benzimidazol-1-yl]methyl]propan-1-amine

>  <XlogP>
8.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC(=C(C(=C1)C)N2C3=CC=CC=C3N4C2=NC(=C4CN(CCC(F)(F)F)CC5=CC=CC=C5)C(F)(F)F)C

>  <Isomeric SMILES>
CC1=CC(=C(C(=C1)C)N2C3=CC=CC=C3N4C2=NC(=C4CN(CCC(F)(F)F)CC5=CC=CC=C5)C(F)(F)F)C

>  <InChI Std. ID>
InChI=1S/C30H28F6N4/c1-19-15-20(2)26(21(3)16-19)40-24-12-8-7-11-23(24)39-25(27(30(34,35)36)37-28(39)40)18-38(14-13-29(31,32)33)17-22-9-5-4-6-10-22/h4-12,15-16H,13-14,17-18H2,1-3H3

>  <InChI Key>
AMRRQMGAIIKDIN-UHFFFAOYSA-N

