
 CHEMBL473896

 64 68  0  0  0  0  0  0  0  0999 V2000
   -1.0557   -1.2528    0.6719 C   0  0  0  0  0
    0.3371   -1.3234    0.0927 C   0  0  0  0  0
    1.0230   -0.1083   -0.0897 C   0  0  0  0  0
    2.2984   -0.0828   -0.6385 C   0  0  0  0  0
    2.9145   -1.2741   -1.0015 C   0  0  0  0  0
    2.2591   -2.5079   -0.8184 C   0  0  0  0  0
    0.9363   -2.5526   -0.3054 C   0  0  0  0  0
    0.1716   -3.8158   -0.2093 C   0  0  0  0  0
    0.5337   -4.8371    0.6813 C   0  0  0  0  0
   -0.1948   -6.0328    0.7376 C   0  0  0  0  0
   -1.3112   -6.2312   -0.0873 C   0  0  0  0  0
   -1.6908   -5.2061   -0.9626 C   0  0  0  0  0
   -0.9531   -4.0215   -1.0277 C   0  0  0  0  0
   -2.0985   -7.5172   -0.0538 C   0  0  0  0  0
   -3.3728   -7.3337    0.3945 F   0  0  0  0  0
   -2.2187   -8.0931   -1.2829 F   0  0  0  0  0
   -1.5562   -8.4724    0.7529 F   0  0  0  0  0
    3.0107   -3.7442   -1.2216 C   0  0  0  0  0
    2.4585   -4.5985   -1.9011 O   0  0  0  0  0
    4.3276   -3.7667   -0.7811 N   0  0  0  0  0
    5.2862   -4.7890   -0.9564 C   0  0  0  0  0
    6.5985   -4.5013   -0.5489 C   0  0  0  0  0
    7.5718   -5.4858   -0.6478 C   0  0  0  0  0
    7.2569   -6.7614   -1.1108 C   0  0  0  0  0
    8.4279   -7.6859   -0.9806 C   0  0  0  0  0
    9.6139   -6.6987   -0.8160 C   0  0  0  0  0
    9.0044   -5.3983   -0.2239 C   0  0  0  0  0
   10.7256   -7.1573    0.0249 N   0  0  0  0  0
   11.3260   -8.4143   -0.4175 C   0  0  0  0  0
   12.4658   -8.8182    0.4948 C   0  0  0  0  0
   12.2276   -9.1438    1.8405 C   0  0  0  0  0
   13.2794   -9.5066    2.6841 C   0  0  0  0  0
   14.5807   -9.5632    2.1907 C   0  0  0  0  0
   14.8309   -9.2551    0.8550 C   0  0  0  0  0
   13.7810   -8.8814    0.0120 C   0  0  0  0  0
    5.9723   -7.0609   -1.5315 C   0  0  0  0  0
    4.9889   -6.0625   -1.4659 C   0  0  0  0  0
   -1.7991   -1.2661   -0.1314 H   0  0  0  0  0
   -1.1945   -0.3301    1.2468 H   0  0  0  0  0
   -1.2446   -2.0791    1.3643 H   0  0  0  0  0
    0.5506    0.8336    0.1867 H   0  0  0  0  0
    2.8068    0.8659   -0.7933 H   0  0  0  0  0
    3.8980   -1.2290   -1.4637 H   0  0  0  0  0
    1.4021   -4.7192    1.3260 H   0  0  0  0  0
    0.1273   -6.8159    1.4221 H   0  0  0  0  0
   -2.5545   -5.3319   -1.6133 H   0  0  0  0  0
   -1.2550   -3.2535   -1.7380 H   0  0  0  0  0
    4.6519   -2.9623   -0.2606 H   0  0  0  0  0
    6.8652   -3.5266   -0.1529 H   0  0  0  0  0
    8.2952   -8.3131   -0.0919 H   0  0  0  0  0
    8.5586   -8.3198   -1.8630 H   0  0  0  0  0
   10.0034   -6.4587   -1.8162 H   0  0  0  0  0
    9.0558   -5.3772    0.8706 H   0  0  0  0  0
    9.5020   -4.5117   -0.6306 H   0  0  0  0  0
   10.4036   -7.2674    0.9848 H   0  0  0  0  0
   11.6952   -8.3064   -1.4446 H   0  0  0  0  0
   10.5947   -9.2313   -0.4201 H   0  0  0  0  0
   11.2186   -9.1096    2.2428 H   0  0  0  0  0
   13.0831   -9.7433    3.7265 H   0  0  0  0  0
   15.3996   -9.8456    2.8468 H   0  0  0  0  0
   15.8459   -9.3004    0.4692 H   0  0  0  0  0
   13.9981   -8.6359   -1.0254 H   0  0  0  0  0
    5.7152   -8.0539   -1.8882 H   0  0  0  0  0
    3.9823   -6.3192   -1.7838 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  6  7  2  0  0  0
  6 18  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 44  1  0  0  0
 10 11  2  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 46  1  0  0  0
 13 47  1  0  0  0
 14 17  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 37  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 27  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 36  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 52  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 32 33  2  0  0  0
 32 59  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 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>
CHEMBL473896

>  <PubChem CID>
44591325

>  <Formula>
C31H27F3N2O

>  <Molecular Weight>
500.565000

>  <IUPAC Name>
N-[(2S)-2-(benzylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide

>  <XlogP>
7.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=CC(=C1C2=CC=C(C=C2)C(F)(F)F)C(=O)NC3=CC4=C(CC(C4)NCC5=CC=CC=C5)C=C3

>  <Isomeric SMILES>
CC1=CC=CC(=C1C2=CC=C(C=C2)C(F)(F)F)C(=O)NC3=CC4=C(C[C@@H](C4)NCC5=CC=CC=C5)C=C3

>  <InChI Std. ID>
InChI=1S/C31H27F3N2O/c1-20-6-5-9-28(29(20)22-10-13-25(14-11-22)31(32,33)34)30(37)36-26-15-12-23-16-27(18-24(23)17-26)35-19-21-7-3-2-4-8-21/h2-15,17,27,35H,16,18-19H2,1H3,(H,36,37)/t27-/m0/s1

>  <InChI Key>
CBSYYIOBMXSLKK-MHZLTWQESA-N

