
 CHEMBL237313

 56 59  0  0  0  0  0  0  0  0999 V2000
    0.9583    0.9805   -1.2755 C   0  0  0  0  0
    2.2769    0.8633   -0.4798 N   0  0  0  0  0
    2.3337   -0.4619    0.3037 C   0  0  0  0  0
    1.2967   -0.2442    1.4179 C   0  0  0  0  0
    1.2829    1.2674    1.6765 C   0  0  0  0  0
    2.3140    1.8583    0.7015 C   0  0  0  0  0
    3.7200    1.8771    1.3305 C   0  0  0  0  0
    4.2173    0.4923    1.7790 C   0  0  0  0  0
    3.7482   -0.6598    0.8735 C   0  0  0  0  0
    3.7114    0.2084    3.1011 O   0  0  0  0  0
    4.4749    0.5832    4.1741 C   0  0  0  0  0
    5.5105    1.2196    4.0297 O   0  0  0  0  0
    3.9069    0.2260    5.4025 N   0  0  0  0  0
    4.3064    1.0322    6.5747 C   0  0  0  0  0
    3.4327    2.2555    6.8605 C   0  0  0  0  0
    2.3392    2.1248    7.7435 C   0  0  0  0  0
    1.4937    3.1936    8.0569 C   0  0  0  0  0
    1.7315    4.4450    7.5144 C   0  0  0  0  0
    2.8248    4.6233    6.6742 C   0  0  0  0  0
    3.6728    3.5475    6.3537 C   0  0  0  0  0
    5.1782    4.0128    5.2960 Br  0  0  0  0  0
    3.1505   -1.0018    5.5656 C   0  0  0  0  0
    3.1878   -2.0244    4.5988 C   0  0  0  0  0
    2.4124   -3.1870    4.7034 C   0  0  0  0  0
    1.6011   -3.3805    5.8103 C   0  0  0  0  0
    1.6049   -2.4315    6.8218 C   0  0  0  0  0
    2.3849   -1.2714    6.7041 C   0  0  0  0  0
    3.3769    1.0496   -1.5235 C   0  0  0  0  0
    0.0959    0.8662   -0.6178 H   0  0  0  0  0
    0.9508    0.1895   -2.0319 H   0  0  0  0  0
    0.9342    1.9674   -1.7466 H   0  0  0  0  0
    2.0623   -1.2801   -0.3720 H   0  0  0  0  0
    0.3042   -0.5732    1.0883 H   0  0  0  0  0
    1.5170   -0.8195    2.3215 H   0  0  0  0  0
    0.2846    1.6711    1.4708 H   0  0  0  0  0
    1.4997    1.5133    2.7211 H   0  0  0  0  0
    2.0301    2.8488    0.3303 H   0  0  0  0  0
    4.4319    2.3058    0.6167 H   0  0  0  0  0
    3.7076    2.5636    2.1862 H   0  0  0  0  0
    5.3137    0.4776    1.8028 H   0  0  0  0  0
    3.7677   -1.6032    1.4327 H   0  0  0  0  0
    4.4606   -0.7938    0.0521 H   0  0  0  0  0
    5.3454    1.3573    6.4468 H   0  0  0  0  0
    4.3496    0.3926    7.4650 H   0  0  0  0  0
    2.1358    1.1922    8.2553 H   0  0  0  0  0
    0.6640    3.0465    8.7453 H   0  0  0  0  0
    1.0906    5.2849    7.7698 H   0  0  0  0  0
    3.0276    5.6213    6.2905 H   0  0  0  0  0
    3.8597   -1.9740    3.7495 H   0  0  0  0  0
    2.4622   -3.9472    3.9284 H   0  0  0  0  0
    0.9969   -4.2791    5.9024 H   0  0  0  0  0
    1.0053   -2.5906    7.7157 H   0  0  0  0  0
    2.3574   -0.6036    7.5475 H   0  0  0  0  0
    4.3656    1.0088   -1.0678 H   0  0  0  0  0
    3.2354    2.0261   -1.9960 H   0  0  0  0  0
    3.2820    0.2460   -2.2603 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2 28  1  0  0  0
  3  9  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 40  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 22  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 52  1  0  0  0
 27 53  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
M  CHG  1   2   1
M  END

>  <Chemical Name>
CHEMBL237313

>  <PubChem CID>
44434286

>  <Formula>
C23H28BrN2O2+

>  <Molecular Weight>
444.393000

>  <IUPAC Name>
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[(2-bromophenyl)methyl]-N-phenylcarbamate

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C[N+]1(C2CCC1CC(C2)OC(=O)N(CC3=CC=CC=C3Br)C4=CC=CC=C4)C

>  <Isomeric SMILES>
C[N+]1(C2CCC1CC(C2)OC(=O)N(CC3=CC=CC=C3Br)C4=CC=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C23H28BrN2O2/c1-26(2)19-12-13-20(26)15-21(14-19)28-23(27)25(18-9-4-3-5-10-18)16-17-8-6-7-11-22(17)24/h3-11,19-21H,12-16H2,1-2H3/q+1

>  <InChI Key>
AIECXAGTKDCJRA-UHFFFAOYSA-N

