
 CHEMBL34732

 74 77  0  0  0  0  0  0  0  0999 V2000
    2.0728    0.0708   -3.7387 C   0  0  0  0  0
    2.6872    0.3837   -2.3580 C   0  0  0  0  0
    2.6180    1.8174   -1.9081 N   0  0  0  0  0
    1.1719    2.2325   -1.8793 C   0  0  0  0  0
    0.9032    3.5710   -1.1515 C   0  0  0  0  0
    1.4129    3.5047    0.2967 C   0  0  0  0  0
    2.9104    3.1758    0.2376 C   0  0  0  0  0
    3.1687    1.8488   -0.5132 C   0  0  0  0  0
    0.6796    2.5023    1.0646 N   0  0  0  0  0
   -0.6295    2.6463    1.4060 C   0  0  0  0  0
   -1.2316    3.6775    1.1348 O   0  0  0  0  0
   -1.3411    1.5225    2.1374 C   0  0  0  0  0
   -1.2252    1.7002    3.6380 C   0  0  0  0  0
    0.0414    1.7351    4.2530 C   0  0  0  0  0
    0.1513    1.8792    5.6371 C   0  0  0  0  0
   -0.9970    1.9888    6.4221 C   0  0  0  0  0
   -2.2593    1.9528    5.8248 C   0  0  0  0  0
   -2.3819    1.8055    4.4376 C   0  0  0  0  0
   -3.6174    1.7534    3.8865 O   0  0  0  0  0
   -3.8450    1.5455    2.5676 C   0  0  0  0  0
   -5.1643    1.4569    2.1085 C   0  0  0  0  0
   -5.4260    1.2339    0.7543 C   0  0  0  0  0
   -4.3704    1.0958   -0.1495 C   0  0  0  0  0
   -3.0501    1.1824    0.2968 C   0  0  0  0  0
   -2.7750    1.4121    1.6589 C   0  0  0  0  0
    3.3963    2.7092   -2.8442 C   0  0  0  0  0
    4.9038    2.4194   -2.9788 C   0  0  0  0  0
    5.7371    3.0135   -2.0672 C   0  0  0  0  0
    7.2403    2.9423   -1.9821 C   0  0  0  0  0
    7.7627    1.6062   -1.4376 C   0  0  0  0  0
    7.1783    0.3439   -2.0707 C   0  0  0  0  0
    7.4099    0.1666   -3.5714 C   0  0  0  0  0
    6.8052    1.2426   -4.4918 C   0  0  0  0  0
    5.3320    1.5816   -4.2061 C   0  0  0  0  0
   -0.8339   -5.8466    2.1483 I   0  0  0  0  0
    2.1973   -1.0130   -3.9461 H   0  0  0  0  0
    2.5611    0.6220   -4.5634 H   0  0  0  0  0
    0.9850    0.2809   -3.7603 H   0  0  0  0  0
    3.7372    0.0268   -2.3439 H   0  0  0  0  0
    2.1438   -0.2710   -1.6375 H   0  0  0  0  0
    0.7672    2.3325   -2.9098 H   0  0  0  0  0
    0.5623    1.4554   -1.3625 H   0  0  0  0  0
    1.4015    4.4069   -1.6829 H   0  0  0  0  0
   -0.1841    3.7931   -1.1745 H   0  0  0  0  0
    1.2977    4.4921    0.7976 H   0  0  0  0  0
    3.3200    3.1078    1.2685 H   0  0  0  0  0
    3.4252    4.0166   -0.2654 H   0  0  0  0  0
    2.7217    1.0314    0.0887 H   0  0  0  0  0
    4.2521    1.6167   -0.4990 H   0  0  0  0  0
    1.1660    1.6542    1.3831 H   0  0  0  0  0
   -0.8423    0.5584    1.8922 H   0  0  0  0  0
    0.9435    1.6442    3.6651 H   0  0  0  0  0
    1.1289    1.9018    6.1014 H   0  0  0  0  0
   -0.9084    2.0969    7.4952 H   0  0  0  0  0
   -3.1458    2.0312    6.4412 H   0  0  0  0  0
   -5.9873    1.5595    2.8044 H   0  0  0  0  0
   -6.4484    1.1665    0.4057 H   0  0  0  0  0
   -4.5759    0.9226   -1.1980 H   0  0  0  0  0
   -2.2386    1.0777   -0.4132 H   0  0  0  0  0
    3.2861    3.7812   -2.5852 H   0  0  0  0  0
    2.9440    2.6743   -3.8570 H   0  0  0  0  0
    5.2886    3.6474   -1.3165 H   0  0  0  0  0
    7.5816    3.7067   -1.2498 H   0  0  0  0  0
    7.7116    3.2683   -2.9181 H   0  0  0  0  0
    8.8721    1.6010   -1.5011 H   0  0  0  0  0
    7.4876    1.5534   -0.3601 H   0  0  0  0  0
    7.6281   -0.5307   -1.5516 H   0  0  0  0  0
    6.0905    0.2992   -1.8609 H   0  0  0  0  0
    6.9305   -0.8032   -3.8319 H   0  0  0  0  0
    8.4954    0.0726   -3.7904 H   0  0  0  0  0
    6.8651    0.8150   -5.5171 H   0  0  0  0  0
    7.4116    2.1540   -4.5666 H   0  0  0  0  0
    4.8000    0.6136   -4.2032 H   0  0  0  0  0
    4.9690    2.1492   -5.0897 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 25  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 15 16  2  0  0  0
 15 53  1  0  0  0
 16 17  1  0  0  0
 16 54  1  0  0  0
 17 18  2  0  0  0
 17 55  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 22 23  2  0  0  0
 22 57  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 26 61  1  0  0  0
 27 34  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 62  1  0  0  0
 29 30  1  0  0  0
 29 63  1  0  0  0
 29 64  1  0  0  0
 30 31  1  0  0  0
 30 65  1  0  0  0
 30 66  1  0  0  0
 31 32  1  0  0  0
 31 67  1  0  0  0
 31 68  1  0  0  0
 32 33  1  0  0  0
 32 69  1  0  0  0
 32 70  1  0  0  0
 33 34  1  0  0  0
 33 71  1  0  0  0
 33 72  1  0  0  0
 34 73  1  0  0  0
 34 74  1  0  0  0
M  CHG  2   3   1  35  -1
M  END

>  <Chemical Name>
CHEMBL34732

>  <PubChem CID>
10698567

>  <Formula>
C30H39IN2O2

>  <Molecular Weight>
586.558000

>  <IUPAC Name>
N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC[N+]1(CCC(CC1)NC(=O)C2C3=CC=CC=C3OC4=CC=CC=C24)CC5=CCCCCCC5.[I-]

>  <Isomeric SMILES>
CC[N+]1(CCC(CC1)NC(=O)C2C3=CC=CC=C3OC4=CC=CC=C24)C/C/5=C/CCCCCC5.[I-]

>  <InChI Std. ID>
InChI=1S/C30H38N2O2.HI/c1-2-32(22-23-12-6-4-3-5-7-13-23)20-18-24(19-21-32)31-30(33)29-25-14-8-10-16-27(25)34-28-17-11-9-15-26(28)29;/h8-12,14-17,24,29H,2-7,13,18-22H2,1H3;1H/b23-12+;

>  <InChI Key>
BUVSQIUDLLKNOR-RRHSQXQGSA-N

