
 CHEMBL423504

 56 58  0  0  0  0  0  0  0  0999 V2000
    0.1757    2.6737    2.2088 C   0  0  0  0  0
    1.6376    2.2586    2.1668 C   0  0  0  0  0
    2.5230    3.3742    1.6034 C   0  0  0  0  0
    3.9920    2.9526    1.6326 C   0  0  0  0  0
    4.9566    3.9854    1.0198 N   0  0  0  0  0
    6.3714    3.3524    1.0655 C   0  0  0  0  0
    7.4046    4.3831    0.6181 C   0  0  0  0  0
    6.7114    5.6029    0.0023 C   0  0  0  0  0
    5.9070    6.2879    1.1136 C   0  0  0  0  0
    4.9614    5.2966    1.7929 C   0  0  0  0  0
    5.7320    5.1400   -1.1047 C   0  0  0  0  0
    4.6244    4.2569   -0.4712 C   0  0  0  0  0
    6.4397    4.4810   -2.1945 N   0  0  0  0  0
    7.2274    5.1938   -3.0762 C   0  0  0  0  0
    7.3511    6.4132   -3.0036 O   0  0  0  0  0
    7.9714    4.4295   -4.1138 C   0  0  0  0  0
    8.9783    5.0830   -4.8362 C   0  0  0  0  0
    9.7310    4.3883   -5.7979 C   0  0  0  0  0
    9.4718    3.0377   -6.1082 C   0  0  0  0  0
    8.4988    2.4007   -5.3488 C   0  0  0  0  0
    7.7598    3.0872   -4.3880 C   0  0  0  0  0
    6.8175    2.3005   -3.7760 O   0  0  0  0  0
    7.1699    0.9495   -4.1564 C   0  0  0  0  0
    8.0113    1.0008   -5.4277 C   0  0  0  0  0
   10.2962    2.3004   -6.9708 N   0  0  0  0  0
   10.9794    5.2521   -6.6318 Cl  0  0  0  0  0
    4.8256    0.1531   -1.0923 Br  0  0  0  0  0
   -0.4395    1.8548    2.5941 H   0  0  0  0  0
   -0.1883    2.9323    1.2097 H   0  0  0  0  0
    0.0344    3.5405    2.8618 H   0  0  0  0  0
    1.7383    1.3584    1.5486 H   0  0  0  0  0
    1.9655    1.9950    3.1795 H   0  0  0  0  0
    2.3712    4.2784    2.2012 H   0  0  0  0  0
    2.1977    3.5936    0.5819 H   0  0  0  0  0
    4.1309    2.0175    1.0953 H   0  0  0  0  0
    4.3177    2.7989    2.6689 H   0  0  0  0  0
    6.5618    3.0261    2.0940 H   0  0  0  0  0
    6.3724    2.4827    0.4060 H   0  0  0  0  0
    8.1030    3.9236   -0.0913 H   0  0  0  0  0
    8.0122    4.6930    1.4781 H   0  0  0  0  0
    7.4606    6.2979   -0.3917 H   0  0  0  0  0
    5.3323    7.1256    0.6997 H   0  0  0  0  0
    6.5794    6.7217    1.8636 H   0  0  0  0  0
    3.9448    5.6992    1.8085 H   0  0  0  0  0
    5.2763    5.0756    2.8189 H   0  0  0  0  0
    5.2494    6.0238   -1.5429 H   0  0  0  0  0
    3.6721    4.7973   -0.4886 H   0  0  0  0  0
    4.5015    3.2988   -0.9780 H   0  0  0  0  0
    6.3564    3.4695   -2.3345 H   0  0  0  0  0
    9.1918    6.1321   -4.6404 H   0  0  0  0  0
    7.7345    0.5037   -3.3280 H   0  0  0  0  0
    6.2582    0.3633   -4.3077 H   0  0  0  0  0
    8.8072    0.2517   -5.4144 H   0  0  0  0  0
    7.3881    0.8687   -6.3180 H   0  0  0  0  0
   10.7919    2.8863   -7.6405 H   0  0  0  0  0
    9.8455    1.5033   -7.4078 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 46  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 19  2  0  0  0
 18 26  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 24  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
M  CHG  2   5   1  27  -1
M  END

>  <Chemical Name>
CHEMBL423504

>  <PubChem CID>
44323243

>  <Formula>
C20H29BrClN3O2

>  <Molecular Weight>
458.825000

>  <IUPAC Name>
4-amino-N-[(3S)-1-butyl-1-azoniabicyclo[2.2.2]octan-3-yl]-5-chloro-2,3-dihydro-1-benzofuran-7-carboxamide;bromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC[N+]12CCC(CC1)C(C2)NC(=O)C3=CC(=C(C4=C3OCC4)N)Cl.[Br-]

>  <Isomeric SMILES>
CCCC[N+]12CCC(CC1)[C@@H](C2)NC(=O)C3=CC(=C(C4=C3OCC4)N)Cl.[Br-]

>  <InChI Std. ID>
InChI=1S/C20H28ClN3O2.BrH/c1-2-3-7-24-8-4-13(5-9-24)17(12-24)23-20(25)15-11-16(21)18(22)14-6-10-26-19(14)15;/h11,13,17H,2-10,12H2,1H3,(H2-,22,23,25);1H/t13?,17-,24?;/m1./s1

>  <InChI Key>
DRSOPXDHNPRCPL-RUQHVANUSA-N

