
 CHEMBL186849

 90 92  0  0  0  0  0  0  0  0999 V2000
    4.4709   -0.3274    2.8113 C   0  0  0  0  0
    4.0019    0.2291    1.5373 N   0  0  0  0  0
    2.5404    0.3179    1.5531 C   0  0  0  0  0
    4.6291    1.5501    1.3112 C   0  0  0  0  0
    4.3622    2.1198   -0.0991 C   0  0  0  0  0
    5.1617    3.3060   -0.4388 N   0  0  0  0  0
    4.6099    4.6230   -0.0922 C   0  0  0  0  0
    5.0180    5.0743    1.2921 C   0  0  0  0  0
    6.2866    5.6280    1.4999 C   0  0  0  0  0
    6.7345    5.9188    2.7875 C   0  0  0  0  0
    5.9312    5.6606    3.9076 C   0  0  0  0  0
    4.6350    5.1713    3.6928 C   0  0  0  0  0
    4.1784    4.8916    2.3987 C   0  0  0  0  0
    6.4961    5.8049    5.2563 C   0  0  0  0  0
    7.0395    7.0210    5.6959 C   0  0  0  0  0
    7.7422    7.0980    6.9037 C   0  0  0  0  0
    7.9119    5.9587    7.6995 C   0  0  0  0  0
    7.3233    4.7547    7.2929 C   0  0  0  0  0
    6.6214    4.6811    6.0875 C   0  0  0  0  0
    8.8177    5.9859    8.9088 C   0  0  0  0  0
   10.0947    5.3603    8.5649 N   0  0  0  0  0
   11.0645    5.4434    9.6591 C   0  0  0  0  0
   12.3757    4.7747    9.2341 C   0  0  0  0  0
   13.3970    4.8180   10.3395 C   0  0  0  0  0
   13.4945    3.7718   11.2539 C   0  0  0  0  0
   14.4475    3.8506   12.2648 C   0  0  0  0  0
   15.2729    4.9659   12.3372 C   0  0  0  0  0
   15.1060    5.9639   11.3929 C   0  0  0  0  0
   14.1865    5.9174   10.4040 N   0  0  0  0  0
    6.4346    3.2589   -0.9992 C   0  0  0  0  0
    7.0451    4.2772   -1.3352 O   0  0  0  0  0
    7.0814    1.9055   -1.2375 C   0  0  0  0  0
    6.8203    1.4192   -2.6595 C   0  0  0  0  0
    7.4040    0.0282   -2.9115 C   0  0  0  0  0
    6.7216   -1.0890   -2.1240 C   0  0  0  0  0
    7.1485   -2.3574   -2.8515 C   0  0  0  0  0
    7.3785   -1.9490   -4.3058 C   0  0  0  0  0
    7.2131   -0.4327   -4.3560 C   0  0  0  0  0
   -0.5196   -1.2610   -0.1162 C   0  0  0  0  0
   -0.1780   -1.3129   -1.2912 O   0  0  0  0  0
   -1.4338   -0.2164    0.5321 C   0  0  0  0  0
   -1.3494    1.0009   -0.0759 F   0  0  0  0  0
   -2.7458   -0.5795    0.4865 F   0  0  0  0  0
   -1.1394    0.0008    1.8460 F   0  0  0  0  0
   -0.0924   -2.2328    0.7291 O   0  0  0  0  0
    5.5599   -0.4475    2.8027 H   0  0  0  0  0
    4.0492   -1.3259    2.9727 H   0  0  0  0  0
    4.1980    0.3049    3.6638 H   0  0  0  0  0
    2.0993   -0.6611    1.7732 H   0  0  0  0  0
    2.1522    0.6086    0.5720 H   0  0  0  0  0
    2.1743    1.0326    2.2992 H   0  0  0  0  0
    5.7134    1.4565    1.4451 H   0  0  0  0  0
    4.2891    2.2543    2.0749 H   0  0  0  0  0
    3.3059    2.3856   -0.2158 H   0  0  0  0  0
    4.5615    1.3428   -0.8441 H   0  0  0  0  0
    3.5177    4.5910   -0.1834 H   0  0  0  0  0
    4.9481    5.3680   -0.8231 H   0  0  0  0  0
    6.9570    5.7996    0.6589 H   0  0  0  0  0
    7.7476    6.2962    2.9147 H   0  0  0  0  0
    3.9818    4.9735    4.5402 H   0  0  0  0  0
    3.1788    4.4836    2.2691 H   0  0  0  0  0
    6.9562    7.9106    5.0751 H   0  0  0  0  0
    8.1940    8.0440    7.1921 H   0  0  0  0  0
    7.4664    3.8532    7.8842 H   0  0  0  0  0
    6.2322    3.7176    5.7669 H   0  0  0  0  0
    8.3330    5.4479    9.7324 H   0  0  0  0  0
    8.9647    7.0220    9.2376 H   0  0  0  0  0
   10.4722    5.8295    7.7403 H   0  0  0  0  0
   10.6637    4.9399   10.5471 H   0  0  0  0  0
   11.2496    6.4916    9.9246 H   0  0  0  0  0
   12.7897    5.2836    8.3535 H   0  0  0  0  0
   12.2001    3.7335    8.9341 H   0  0  0  0  0
   12.8433    2.9065   11.1813 H   0  0  0  0  0
   14.5463    3.0464   12.9880 H   0  0  0  0  0
   16.0277    5.0556   13.1098 H   0  0  0  0  0
   15.7263    6.8554   11.4051 H   0  0  0  0  0
    6.7546    1.1780   -0.4941 H   0  0  0  0  0
    8.1601    2.0248   -1.0737 H   0  0  0  0  0
    7.2665    2.1302   -3.3663 H   0  0  0  0  0
    5.7439    1.4209   -2.8692 H   0  0  0  0  0
    8.4778    0.0324   -2.6784 H   0  0  0  0  0
    5.6305   -0.9843   -2.1640 H   0  0  0  0  0
    7.0211   -1.1096   -1.0720 H   0  0  0  0  0
    8.0831   -2.7398   -2.4244 H   0  0  0  0  0
    6.3977   -3.1483   -2.7601 H   0  0  0  0  0
    8.3863   -2.2400   -4.6223 H   0  0  0  0  0
    6.6693   -2.4411   -4.9794 H   0  0  0  0  0
    7.9316    0.0343   -5.0371 H   0  0  0  0  0
    6.2059   -0.1847   -4.7138 H   0  0  0  0  0
    0.4613   -2.8224    0.1722 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 49  1  0  0  0
  3 50  1  0  0  0
  3 51  1  0  0  0
  4  5  1  0  0  0
  4 52  1  0  0  0
  4 53  1  0  0  0
  5  6  1  0  0  0
  5 54  1  0  0  0
  5 55  1  0  0  0
  6 30  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 56  1  0  0  0
  7 57  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 58  1  0  0  0
 10 11  2  0  0  0
 10 59  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 60  1  0  0  0
 13 61  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 62  1  0  0  0
 16 17  2  0  0  0
 16 63  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 64  1  0  0  0
 19 65  1  0  0  0
 20 21  1  0  0  0
 20 66  1  0  0  0
 20 67  1  0  0  0
 21 22  1  0  0  0
 21 68  1  0  0  0
 22 23  1  0  0  0
 22 69  1  0  0  0
 22 70  1  0  0  0
 23 24  1  0  0  0
 23 71  1  0  0  0
 23 72  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 73  1  0  0  0
 26 27  2  0  0  0
 26 74  1  0  0  0
 27 28  1  0  0  0
 27 75  1  0  0  0
 28 29  2  0  0  0
 28 76  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 32 77  1  0  0  0
 32 78  1  0  0  0
 33 34  1  0  0  0
 33 79  1  0  0  0
 33 80  1  0  0  0
 34 38  1  0  0  0
 34 35  1  0  0  0
 34 81  1  0  0  0
 35 36  1  0  0  0
 35 82  1  0  0  0
 35 83  1  0  0  0
 36 37  1  0  0  0
 36 84  1  0  0  0
 36 85  1  0  0  0
 37 38  1  0  0  0
 37 86  1  0  0  0
 37 87  1  0  0  0
 38 88  1  0  0  0
 38 89  1  0  0  0
 39 45  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 44  1  0  0  0
 41 43  1  0  0  0
 41 42  1  0  0  0
 45 90  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL186849

>  <PubChem CID>
44397360

>  <Formula>
C35H45F3N4O3

>  <Molecular Weight>
626.765000

>  <IUPAC Name>
3-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(C)CCN(CC1=CC=C(C=C1)C2=CC=C(C=C2)CNCCC3=CC=CC=N3)C(=O)CCC4CCCC4.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CN(C)CCN(CC1=CC=C(C=C1)C2=CC=C(C=C2)CNCCC3=CC=CC=N3)C(=O)CCC4CCCC4.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C33H44N4O.C2HF3O2/c1-36(2)23-24-37(33(38)19-14-27-7-3-4-8-27)26-29-12-17-31(18-13-29)30-15-10-28(11-16-30)25-34-22-20-32-9-5-6-21-35-32;3-2(4,5)1(6)7/h5-6,9-13,15-18,21,27,34H,3-4,7-8,14,19-20,22-26H2,1-2H3;(H,6,7)

>  <InChI Key>
CCZBIZIFXZFGBE-UHFFFAOYSA-N

