
 CHEMBL3717941

 79 83  0  0  0  0  0  0  0  0999 V2000
    7.4075   -2.1512   -3.6218 C   0  0  0  0  0
    6.0872   -1.7300   -3.4570 C   0  0  0  0  0
    5.6204   -1.3826   -2.1895 C   0  0  0  0  0
    6.4658   -1.4947   -1.0807 C   0  0  0  0  0
    7.7935   -1.8858   -1.2498 C   0  0  0  0  0
    8.2629   -2.2185   -2.5215 C   0  0  0  0  0
    6.0625   -1.1851    0.1993 O   0  0  0  0  0
    4.8517   -1.6789    0.6349 C   0  0  0  0  0
    4.1582   -0.9029    1.5634 C   0  0  0  0  0
    2.9338   -1.3440    2.0666 C   0  0  0  0  0
    2.3949   -2.5577    1.6310 C   0  0  0  0  0
    3.0770   -3.3380    0.6887 C   0  0  0  0  0
    4.3307   -2.9115    0.2352 C   0  0  0  0  0
    2.5521   -4.6123    0.1947 C   0  0  0  0  0
    3.2981   -5.6896    0.0393 N   0  0  0  0  0
    2.4490   -6.6898   -0.3309 C   0  0  0  0  0
    1.1462   -6.2220   -0.4562 C   0  0  0  0  0
    1.2644   -4.8579   -0.2649 N   0  0  0  0  0
    0.2979   -3.8270   -0.6575 C   0  0  0  0  0
   -0.2492   -4.0154   -2.0879 C   0  0  0  0  0
   -0.8225   -2.7186   -2.6682 C   0  0  0  0  0
   -1.3703   -2.9278   -4.0788 C   0  0  0  0  0
   -1.9706   -1.6847   -4.5464 N   0  0  0  0  0
   -1.2858   -0.8395   -5.2139 C   0  0  0  0  0
    0.0083   -0.8636   -5.6004 N   0  0  0  0  0
   -1.8642    0.3080   -5.6277 N   0  0  0  0  0
   -0.8320   -3.7063    0.3594 C   0  0  0  0  0
   -1.4764   -4.6511    0.8017 O   0  0  0  0  0
   -1.1332   -2.4334    0.7634 N   0  0  0  0  0
    0.0764   -7.0759   -0.7531 C   0  0  0  0  0
    0.3691   -8.4399   -0.8937 C   0  0  0  0  0
    1.6790   -8.9191   -0.7711 C   0  0  0  0  0
    2.7420   -8.0378   -0.5560 C   0  0  0  0  0
    1.9120  -10.3744   -0.8918 C   0  0  0  0  0
    1.3539  -10.9993   -1.7878 O   0  0  0  0  0
    2.7196  -11.0349    0.0018 N   0  0  0  0  0
    3.2455  -10.6003    1.2828 C   0  0  0  0  0
    2.2754  -10.8379    2.4098 C   0  0  0  0  0
    2.3167  -12.0339    3.1416 C   0  0  0  0  0
    1.4342  -12.2572    4.2109 C   0  0  0  0  0
    0.4897  -11.2700    4.5301 C   0  0  0  0  0
    0.4327  -10.0836    3.8004 C   0  0  0  0  0
    1.3216   -9.8682    2.7486 C   0  0  0  0  0
    1.4968  -13.5285    5.0201 C   0  0  0  0  0
    1.7540  -13.2944    6.3374 F   0  0  0  0  0
    0.3303  -14.2299    4.9859 F   0  0  0  0  0
    2.4641  -14.3931    4.6024 F   0  0  0  0  0
    7.7705   -2.4230   -4.6095 H   0  0  0  0  0
    5.4228   -1.6742   -4.3146 H   0  0  0  0  0
    4.5955   -1.0440   -2.0710 H   0  0  0  0  0
    8.4573   -1.9454   -0.3924 H   0  0  0  0  0
    9.2938   -2.5355   -2.6537 H   0  0  0  0  0
    4.5789    0.0399    1.9032 H   0  0  0  0  0
    2.4068   -0.7483    2.8078 H   0  0  0  0  0
    1.4573   -2.9009    2.0617 H   0  0  0  0  0
    4.8930   -3.5557   -0.4387 H   0  0  0  0  0
    0.8563   -2.8835   -0.6620 H   0  0  0  0  0
   -1.0338   -4.7804   -2.1017 H   0  0  0  0  0
    0.5545   -4.3661   -2.7484 H   0  0  0  0  0
   -0.0441   -1.9460   -2.6856 H   0  0  0  0  0
   -1.6273   -2.3417   -2.0265 H   0  0  0  0  0
   -2.1554   -3.6928   -4.0576 H   0  0  0  0  0
   -0.5977   -3.3111   -4.7538 H   0  0  0  0  0
    0.4440   -1.7751   -5.5655 H   0  0  0  0  0
    0.1375   -0.4420   -6.5138 H   0  0  0  0  0
   -2.7876    0.3979   -5.2145 H   0  0  0  0  0
   -1.3003    1.1247   -5.4287 H   0  0  0  0  0
   -0.7546   -1.6020    0.3284 H   0  0  0  0  0
   -1.9262   -2.3230    1.3847 H   0  0  0  0  0
   -0.9466   -6.7216   -0.8297 H   0  0  0  0  0
   -0.4423   -9.1395   -1.0922 H   0  0  0  0  0
    3.7716   -8.3730   -0.5190 H   0  0  0  0  0
    2.7117  -12.0337   -0.1628 H   0  0  0  0  0
    3.5407   -9.5511    1.2753 H   0  0  0  0  0
    4.1649  -11.1718    1.4549 H   0  0  0  0  0
    3.0535  -12.7951    2.8852 H   0  0  0  0  0
   -0.2052  -11.4232    5.3542 H   0  0  0  0  0
   -0.3013   -9.3216    4.0526 H   0  0  0  0  0
    1.2689   -8.9288    2.2011 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 48  1  0  0  0
  2  3  1  0  0  0
  2 49  1  0  0  0
  3  4  2  0  0  0
  3 50  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 51  1  0  0  0
  6 52  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 53  1  0  0  0
 10 11  2  0  0  0
 10 54  1  0  0  0
 11 12  1  0  0  0
 11 55  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 56  1  0  0  0
 14 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 33  1  0  0  0
 17 30  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 27  1  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 20 21  1  0  0  0
 20 58  1  0  0  0
 20 59  1  0  0  0
 21 22  1  0  0  0
 21 60  1  0  0  0
 21 61  1  0  0  0
 22 23  1  0  0  0
 22 62  1  0  0  0
 22 63  1  0  0  0
 23 24  2  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 25 64  1  0  0  0
 25 65  1  0  0  0
 26 66  1  0  0  0
 26 67  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 68  1  0  0  0
 29 69  1  0  0  0
 30 31  2  0  0  0
 30 70  1  0  0  0
 31 32  1  0  0  0
 31 71  1  0  0  0
 32 33  2  0  0  0
 32 34  1  0  0  0
 33 72  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 37  1  0  0  0
 36 73  1  0  0  0
 37 38  1  0  0  0
 37 74  1  0  0  0
 37 75  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 76  1  0  0  0
 40 41  2  0  0  0
 40 44  1  0  0  0
 41 42  1  0  0  0
 41 77  1  0  0  0
 42 43  2  0  0  0
 42 78  1  0  0  0
 43 79  1  0  0  0
 44 47  1  0  0  0
 44 46  1  0  0  0
 44 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3717941

>  <PubChem CID>
127024460

>  <Formula>
C34H32F3N7O3

>  <Molecular Weight>
643.671000

>  <IUPAC Name>
1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C(C=C1)OC2=CC=CC(=C2)C3=NC4=C(N3C(CCCN=C(N)N)C(=O)N)C=CC(=C4)C(=O)NCC5=CC(=CC=C5)C(F)(F)F

>  <Isomeric SMILES>
C1=CC=C(C=C1)OC2=CC=CC(=C2)C3=NC4=C(N3[C@@H](CCCN=C(N)N)C(=O)N)C=CC(=C4)C(=O)NCC5=CC(=CC=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C34H32F3N7O3/c35-34(36,37)24-9-4-7-21(17-24)20-42-32(46)23-14-15-28-27(19-23)43-31(44(28)29(30(38)45)13-6-16-41-33(39)40)22-8-5-12-26(18-22)47-25-10-2-1-3-11-25/h1-5,7-12,14-15,17-19,29H,6,13,16,20H2,(H2,38,45)(H,42,46)(H4,39,40,41)/t29-/m0/s1

>  <InChI Key>
GSNUNSDCZPXTDL-LJAQVGFWSA-N

