
 CHEMBL314198

 56 58  0  0  0  0  0  0  0  0999 V2000
    0.2942    2.5342    2.3200 C   0  0  0  0  0
    1.7676    2.1692    2.2394 C   0  0  0  0  0
    2.5966    3.2996    1.6218 C   0  0  0  0  0
    4.0757    2.9179    1.5923 C   0  0  0  0  0
    5.0013    4.0035    1.0082 N   0  0  0  0  0
    6.4263    3.4030    0.9885 C   0  0  0  0  0
    7.4285    4.4843    0.5923 C   0  0  0  0  0
    6.6944    5.7022    0.0189 C   0  0  0  0  0
    5.8818    6.3300    1.1578 C   0  0  0  0  0
    4.9911    5.2838    1.8325 C   0  0  0  0  0
    5.7200    5.2373   -1.0915 C   0  0  0  0  0
    4.6194    4.3466   -0.4587 C   0  0  0  0  0
    6.4419    4.5597   -2.1585 N   0  0  0  0  0
    7.2543    5.2432   -3.0394 C   0  0  0  0  0
    7.3601    6.4611   -3.0308 O   0  0  0  0  0
    8.0025    4.4280   -4.0274 C   0  0  0  0  0
    8.4660    5.0434   -5.2003 C   0  0  0  0  0
    9.1622    4.2965   -6.1627 C   0  0  0  0  0
    9.3827    2.9116   -6.0098 C   0  0  0  0  0
    8.9884    2.3454   -4.8053 C   0  0  0  0  0
    8.3073    3.0864   -3.8422 C   0  0  0  0  0
    7.9980    2.3531   -2.7194 O   0  0  0  0  0
    8.7788    1.1444   -2.8636 C   0  0  0  0  0
    9.1124    0.9430   -4.3373 C   0  0  0  0  0
   10.1642    2.1778   -6.9186 N   0  0  0  0  0
    9.7071    5.1157   -7.5855 Cl  0  0  0  0  0
    3.7756    0.7133   -1.7445 Br  0  0  0  0  0
   -0.2775    1.7084    2.7551 H   0  0  0  0  0
   -0.1135    2.7440    1.3261 H   0  0  0  0  0
    0.1434    3.4185    2.9480 H   0  0  0  0  0
    1.8804    1.2559    1.6438 H   0  0  0  0  0
    2.1355    1.9456    3.2476 H   0  0  0  0  0
    2.4423    4.2054    2.2173 H   0  0  0  0  0
    2.2260    3.5018    0.6113 H   0  0  0  0  0
    4.2391    2.0057    1.0163 H   0  0  0  0  0
    4.4307    2.7327    2.6141 H   0  0  0  0  0
    6.6451    3.0193    1.9913 H   0  0  0  0  0
    6.4259    2.5693    0.2773 H   0  0  0  0  0
    8.1483    4.0758   -0.1264 H   0  0  0  0  0
    8.0184    4.7820    1.4685 H   0  0  0  0  0
    7.4180    6.4289   -0.3659 H   0  0  0  0  0
    5.2650    7.1502    0.7702 H   0  0  0  0  0
    6.5482    6.7761    1.9059 H   0  0  0  0  0
    3.9642    5.6553    1.8965 H   0  0  0  0  0
    5.3472    5.0339    2.8377 H   0  0  0  0  0
    5.2380    6.1137   -1.5436 H   0  0  0  0  0
    3.6660    4.8844   -0.4224 H   0  0  0  0  0
    4.4920    3.4150   -0.9987 H   0  0  0  0  0
    6.3955    3.5411   -2.2468 H   0  0  0  0  0
    8.2809    6.1029   -5.3616 H   0  0  0  0  0
    9.6925    1.2674   -2.2668 H   0  0  0  0  0
    8.2208    0.2972   -2.4524 H   0  0  0  0  0
   10.1090    0.5144   -4.4712 H   0  0  0  0  0
    8.3637    0.3138   -4.8300 H   0  0  0  0  0
   10.1813    2.6010   -7.8452 H   0  0  0  0  0
    9.9351    1.1884   -6.9555 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>
CHEMBL314198

>  <PubChem CID>
44323268

>  <Formula>
C20H29BrClN3O2

>  <Molecular Weight>
458.825000

>  <IUPAC Name>
4-amino-N-[(3R)-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?;/m0./s1

>  <InChI Key>
DRSOPXDHNPRCPL-LXHQAAJQSA-N

