
 CHEMBL263686

 90 94  0  0  0  0  0  0  0  0999 V2000
  -14.2767    5.9702   12.3532 C   0  0  0  0  0
  -13.6758    5.4764   11.0345 C   0  0  0  0  0
  -12.2038    5.0585   11.2728 N   0  0  0  0  0
  -11.4251    6.2822   11.7414 C   0  0  0  0  0
  -12.0431    6.7964   13.0454 C   0  0  0  0  0
  -13.2323    5.9270   13.4692 C   0  0  0  0  0
  -12.7553    4.4778   13.6246 C   0  0  0  0  0
  -12.1802    3.9433   12.3084 C   0  0  0  0  0
  -11.6296    4.5661    9.9835 C   0  0  0  0  0
  -12.4481    4.5889    8.9216 N   0  0  0  0  0
  -11.9752    4.2143    7.7209 C   0  0  0  0  0
  -10.6500    3.7852    7.5225 C   0  0  0  0  0
   -9.8181    3.7419    8.6479 C   0  0  0  0  0
  -10.3096    4.1390    9.8921 C   0  0  0  0  0
  -10.2000    3.4389    6.2290 C   0  0  0  0  0
  -11.0534    3.5420    5.1252 C   0  0  0  0  0
  -12.3723    3.9346    5.3448 C   0  0  0  0  0
  -12.8183    4.2632    6.6283 C   0  0  0  0  0
  -10.5320    3.2552    3.8435 N   0  0  0  0  0
  -11.1524    3.5338    2.6327 C   0  0  0  0  0
  -12.2443    4.0760    2.5015 O   0  0  0  0  0
  -10.3235    3.1016    1.4309 C   0  0  0  0  0
  -10.9542    3.6157    0.1354 C   0  0  0  0  0
  -10.1741    3.2080   -1.1135 C   0  0  0  0  0
  -10.8706    3.6575   -2.4052 C   0  0  0  0  0
  -10.9983    5.1752   -2.5842 C   0  0  0  0  0
   -9.6702    5.9249   -2.7378 C   0  0  0  0  0
   -8.8435    5.5441   -3.9719 C   0  0  0  0  0
   -9.5875    5.8005   -5.2849 C   0  0  0  0  0
   -8.7075    5.5234   -6.5046 C   0  0  0  0  0
   -9.4719    5.6453   -7.8282 C   0  0  0  0  0
  -10.0693    7.0253   -8.1272 C   0  0  0  0  0
   -9.0048    8.1081   -8.3349 C   0  0  0  0  0
   -9.5931    9.4645   -8.6503 C   0  0  0  0  0
   -9.3513   10.5542   -7.8040 C   0  0  0  0  0
   -9.8668   11.8181   -8.1047 C   0  0  0  0  0
  -10.6359   12.0184   -9.2592 C   0  0  0  0  0
  -10.8784   10.9269  -10.1056 C   0  0  0  0  0
  -10.3575    9.6653   -9.8069 C   0  0  0  0  0
  -11.1954   13.3764   -9.6022 C   0  0  0  0  0
  -10.7722   13.8239  -10.8173 F   0  0  0  0  0
  -12.5566   13.3812   -9.6562 F   0  0  0  0  0
  -10.8559   14.3488   -8.7096 F   0  0  0  0  0
  -15.1435    5.3521   12.6174 H   0  0  0  0  0
  -14.6578    6.9907   12.2243 H   0  0  0  0  0
  -13.6916    6.2786   10.2860 H   0  0  0  0  0
  -14.2313    4.6043   10.6677 H   0  0  0  0  0
  -11.4682    7.0425   10.9520 H   0  0  0  0  0
  -10.3813    5.9946   11.9094 H   0  0  0  0  0
  -11.2811    6.8056   13.8342 H   0  0  0  0  0
  -12.3607    7.8382   12.9150 H   0  0  0  0  0
  -13.6589    6.2934   14.4088 H   0  0  0  0  0
  -11.9929    4.4156   14.4108 H   0  0  0  0  0
  -13.5836    3.8366   13.9499 H   0  0  0  0  0
  -11.1459    3.6144   12.4565 H   0  0  0  0  0
  -12.7740    3.1052   11.9240 H   0  0  0  0  0
   -8.7831    3.4155    8.5581 H   0  0  0  0  0
   -9.6457    4.1154   10.7483 H   0  0  0  0  0
   -9.1686    3.1228    6.0881 H   0  0  0  0  0
  -13.0964    3.9977    4.5375 H   0  0  0  0  0
  -13.8517    4.5777    6.7564 H   0  0  0  0  0
   -9.5809    2.9108    3.7971 H   0  0  0  0  0
  -10.2739    2.0072    1.4224 H   0  0  0  0  0
   -9.3076    3.4987    1.5352 H   0  0  0  0  0
  -11.0210    4.7082    0.1940 H   0  0  0  0  0
  -11.9826    3.2404    0.0551 H   0  0  0  0  0
  -10.0832    2.1150   -1.1361 H   0  0  0  0  0
   -9.1544    3.6054   -1.0698 H   0  0  0  0  0
  -11.8794    3.2256   -2.4265 H   0  0  0  0  0
  -10.3426    3.2260   -3.2627 H   0  0  0  0  0
  -11.5447    5.6051   -1.7374 H   0  0  0  0  0
  -11.6323    5.3710   -3.4564 H   0  0  0  0  0
   -9.0569    5.7802   -1.8411 H   0  0  0  0  0
   -9.8878    6.9998   -2.7827 H   0  0  0  0  0
   -8.5366    4.4940   -3.9127 H   0  0  0  0  0
   -7.9205    6.1373   -3.9609 H   0  0  0  0  0
   -9.9296    6.8411   -5.2994 H   0  0  0  0  0
  -10.4751    5.1612   -5.3420 H   0  0  0  0  0
   -8.3111    4.5025   -6.4348 H   0  0  0  0  0
   -7.8397    6.1919   -6.5016 H   0  0  0  0  0
  -10.2865    4.9100   -7.8307 H   0  0  0  0  0
   -8.8002    5.3618   -8.6478 H   0  0  0  0  0
  -10.7633    7.3245   -7.3332 H   0  0  0  0  0
  -10.6788    6.9311   -9.0346 H   0  0  0  0  0
   -8.3332    7.8238   -9.1547 H   0  0  0  0  0
   -8.3801    8.1876   -7.4379 H   0  0  0  0  0
   -8.7522   10.4300   -6.9043 H   0  0  0  0  0
   -9.6588   12.6492   -7.4323 H   0  0  0  0  0
  -11.4718   11.0579  -11.0096 H   0  0  0  0  0
  -10.5494    8.8404  -10.4901 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  2 47  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 48  1  0  0  0
  4 49  1  0  0  0
  5  6  1  0  0  0
  5 50  1  0  0  0
  5 51  1  0  0  0
  6  7  1  0  0  0
  6 52  1  0  0  0
  7  8  1  0  0  0
  7 53  1  0  0  0
  7 54  1  0  0  0
  8 55  1  0  0  0
  8 56  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 18  1  0  0  0
 11 12  2  0  0  0
 12 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 57  1  0  0  0
 14 58  1  0  0  0
 15 16  2  0  0  0
 15 59  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 60  1  0  0  0
 18 61  1  0  0  0
 19 20  1  0  0  0
 19 62  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 63  1  0  0  0
 22 64  1  0  0  0
 23 24  1  0  0  0
 23 65  1  0  0  0
 23 66  1  0  0  0
 24 25  1  0  0  0
 24 67  1  0  0  0
 24 68  1  0  0  0
 25 26  1  0  0  0
 25 69  1  0  0  0
 25 70  1  0  0  0
 26 27  1  0  0  0
 26 71  1  0  0  0
 26 72  1  0  0  0
 27 28  1  0  0  0
 27 73  1  0  0  0
 27 74  1  0  0  0
 28 29  1  0  0  0
 28 75  1  0  0  0
 28 76  1  0  0  0
 29 30  1  0  0  0
 29 77  1  0  0  0
 29 78  1  0  0  0
 30 31  1  0  0  0
 30 79  1  0  0  0
 30 80  1  0  0  0
 31 32  1  0  0  0
 31 81  1  0  0  0
 31 82  1  0  0  0
 32 33  1  0  0  0
 32 83  1  0  0  0
 32 84  1  0  0  0
 33 34  1  0  0  0
 33 85  1  0  0  0
 33 86  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 87  1  0  0  0
 36 37  2  0  0  0
 36 88  1  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  2  0  0  0
 38 89  1  0  0  0
 39 90  1  0  0  0
 40 43  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
M  CHG  1   3   1
M  END

>  <Chemical Name>
CHEMBL263686

>  <PubChem CID>
44417956

>  <Formula>
C36H47F3N3O+

>  <Molecular Weight>
594.787000

>  <IUPAC Name>
N-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)quinolin-6-yl]-13-[4-(trifluoromethyl)phenyl]tridecanamide

>  <XlogP>
10.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C[N+]2(CCC1CC2)C3=NC4=C(C=C3)C=C(C=C4)NC(=O)CCCCCCCCCCCCC5=CC=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
C1C[N+]2(CCC1CC2)C3=NC4=C(C=C3)C=C(C=C4)NC(=O)CCCCCCCCCCCCC5=CC=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C36H46F3N3O/c37-36(38,39)31-16-13-28(14-17-31)11-9-7-5-3-1-2-4-6-8-10-12-35(43)40-32-18-19-33-30(27-32)15-20-34(41-33)42-24-21-29(22-25-42)23-26-42/h13-20,27,29H,1-12,21-26H2/p+1

>  <InChI Key>
DHGGHSPKBKPGOG-UHFFFAOYSA-O

