
 CHEMBL1288285

 72 76  0  0  0  0  0  0  0  0999 V2000
    1.3292    0.1312    1.9571 C   0  0  0  0  0
    2.6862    0.2748    1.2154 C   0  0  0  0  0
    3.7276   -0.4469    2.1020 C   0  0  0  0  0
    2.5761   -0.3204   -0.2067 C   0  0  0  0  0
    3.5845   -1.1313   -0.7640 C   0  0  0  0  0
    3.4690   -1.6772   -2.0573 C   0  0  0  0  0
    2.3130   -1.4202   -2.8029 C   0  0  0  0  0
    1.3103   -0.6109   -2.2800 C   0  0  0  0  0
    1.4492   -0.0540   -1.0062 C   0  0  0  0  0
    4.5664   -2.5316   -2.6463 C   0  0  0  0  0
    4.1649   -3.8079   -2.8933 F   0  0  0  0  0
    5.0224   -2.0431   -3.8333 F   0  0  0  0  0
    5.6633   -2.6312   -1.8436 F   0  0  0  0  0
    3.0796    1.7792    1.1732 C   0  0  0  0  0
    2.4100    2.6234    1.7620 O   0  0  0  0  0
    4.2431    2.0598    0.4675 N   0  0  0  0  0
    4.9004    3.3072    0.3889 C   0  0  0  0  0
    4.6632    4.3674    1.2573 C   0  0  0  0  0
    5.3511    5.5888    1.1164 C   0  0  0  0  0
    6.2774    5.8083    0.0697 C   0  0  0  0  0
    6.5261    4.7006   -0.7622 C   0  0  0  0  0
    5.8665    3.4705   -0.6012 C   0  0  0  0  0
    6.9198    7.0156   -0.1783 N   0  0  0  0  0
    8.3131    7.0798   -0.6167 C   0  0  0  0  0
    8.4017    7.7602   -1.9863 C   0  0  0  0  0
    7.7262    9.1504   -1.9986 C   0  0  0  0  0
    6.2806    8.9966   -1.4774 C   0  0  0  0  0
    6.1992    8.2898   -0.1215 C   0  0  0  0  0
    7.7146    9.7441   -3.4219 C   0  0  0  0  0
    8.1707   11.1844   -3.2438 C   0  0  0  0  0
    9.1182   11.1484   -2.1219 N   0  0  0  0  0
    8.5162   10.1945   -1.1747 C   0  0  0  0  0
   10.4627   10.7785   -2.5803 C   0  0  0  0  0
   11.4492   10.8079   -1.4491 C   0  0  0  0  0
   12.0104    9.5253   -0.8823 C   0  0  0  0  0
   12.8885   10.4284   -1.6994 C   0  0  0  0  0
    5.0815    6.7482    2.3849 Cl  0  0  0  0  0
    0.5472    0.7646    1.5228 H   0  0  0  0  0
    1.4159    0.4363    3.0070 H   0  0  0  0  0
    0.9712   -0.9046    1.9390 H   0  0  0  0  0
    3.7311   -0.0332    3.1182 H   0  0  0  0  0
    4.7502   -0.3364    1.7257 H   0  0  0  0  0
    3.5084   -1.5184    2.1813 H   0  0  0  0  0
    4.4861   -1.3630   -0.1989 H   0  0  0  0  0
    2.1933   -1.8476   -3.7977 H   0  0  0  0  0
    0.4138   -0.4099   -2.8629 H   0  0  0  0  0
    0.6456    0.5865   -0.6468 H   0  0  0  0  0
    4.5743    1.3384   -0.1580 H   0  0  0  0  0
    3.9669    4.2648    2.0852 H   0  0  0  0  0
    7.2251    4.7887   -1.5907 H   0  0  0  0  0
    6.1037    2.6646   -1.2908 H   0  0  0  0  0
    8.7905    6.0946   -0.6625 H   0  0  0  0  0
    8.8867    7.6439    0.1277 H   0  0  0  0  0
    9.4542    7.8379   -2.2800 H   0  0  0  0  0
    7.9149    7.1183   -2.7327 H   0  0  0  0  0
    5.7901    9.9756   -1.4053 H   0  0  0  0  0
    5.6987    8.4122   -2.2034 H   0  0  0  0  0
    6.6309    8.9181    0.6660 H   0  0  0  0  0
    5.1343    8.1632    0.0988 H   0  0  0  0  0
    6.7293    9.7014   -3.8985 H   0  0  0  0  0
    8.4144    9.2120   -4.0776 H   0  0  0  0  0
    8.5944   11.6062   -4.1620 H   0  0  0  0  0
    7.3169   11.8157   -2.9673 H   0  0  0  0  0
    9.2451    9.7538   -0.4903 H   0  0  0  0  0
    7.8331   10.7724   -0.5387 H   0  0  0  0  0
   10.7967   11.5245   -3.3128 H   0  0  0  0  0
   10.4815    9.8076   -3.0880 H   0  0  0  0  0
   11.2839   11.6455   -0.7793 H   0  0  0  0  0
   11.7114    8.5820   -1.3240 H   0  0  0  0  0
   12.1776    9.4793    0.1876 H   0  0  0  0  0
   13.6567   10.9916   -1.1812 H   0  0  0  0  0
   13.1742   10.1015   -2.6926 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 14  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  2  0  0  0
  8 46  1  0  0  0
  9 47  1  0  0  0
 10 13  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 51  1  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 32  1  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 30 63  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 32 64  1  0  0  0
 32 65  1  0  0  0
 33 34  1  0  0  0
 33 66  1  0  0  0
 33 67  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 34 68  1  0  0  0
 35 36  1  0  0  0
 35 69  1  0  0  0
 35 70  1  0  0  0
 36 71  1  0  0  0
 36 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1288285

>  <PubChem CID>
50925492

>  <Formula>
C29H35ClF3N3O

>  <Molecular Weight>
534.064000

>  <IUPAC Name>
N-[3-chloro-4-[2-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C1=CC(=CC=C1)C(F)(F)F)C(=O)NC2=CC(=C(C=C2)N3CCC4(CC3)CCN(C4)CC5CC5)Cl

>  <Isomeric SMILES>
CC(C)(C1=CC(=CC=C1)C(F)(F)F)C(=O)NC2=CC(=C(C=C2)N3CCC4(CC3)CCN(C4)CC5CC5)Cl

>  <InChI Std. ID>
InChI=1S/C29H35ClF3N3O/c1-27(2,21-4-3-5-22(16-21)29(31,32)33)26(37)34-23-8-9-25(24(30)17-23)36-14-11-28(12-15-36)10-13-35(19-28)18-20-6-7-20/h3-5,8-9,16-17,20H,6-7,10-15,18-19H2,1-2H3,(H,34,37)

>  <InChI Key>
ACGCDAQKSJBTTB-UHFFFAOYSA-N

