
 MolPort-000-720-960

 47 48  0  0  0  0  0  0  0  0999 V2000
    5.5822    1.2203    1.8925 C   0  0  0  0  0
    7.0297    1.4457    1.4832 C   0  0  0  0  0
    7.4099    2.9251    1.3813 C   0  0  0  0  0
    6.6667    3.6656    0.2655 C   0  0  0  0  0
    7.1591    5.1025    0.0669 C   0  0  0  0  0
    6.8439    6.0040    1.2583 C   0  0  0  0  0
    7.2828    7.3851    0.9599 N   0  0  0  0  0
    6.4268    8.2886    0.4350 C   0  0  0  0  0
    5.0096    8.0484   -0.0027 C   0  0  0  0  0
    4.7479    9.3043   -0.8411 C   0  0  0  0  0
    5.6080   10.4195   -0.2339 C   0  0  0  0  0
    6.7732    9.6432    0.3072 C   0  0  0  0  0
    7.9887   10.1273    0.7567 C   0  0  0  0  0
    8.8816    9.1665    1.1988 C   0  0  0  0  0
    8.5083    7.8184    1.3214 C   0  0  0  0  0
    9.6083    7.0104    1.9505 C   0  0  0  0  0
   10.8131    7.9273    1.7099 C   0  0  0  0  0
   10.2737    9.3632    1.7226 C   0  0  0  0  0
    8.3692   11.4552    0.5691 N   0  0  0  0  0
    5.7888    7.9487    4.1652 Br  0  0  0  0  0
    5.3984    0.1526    2.0509 H   0  0  0  0  0
    4.8887    1.5640    1.1195 H   0  0  0  0  0
    5.3504    1.7455    2.8246 H   0  0  0  0  0
    7.2224    0.9426    0.5288 H   0  0  0  0  0
    7.6796    0.9715    2.2283 H   0  0  0  0  0
    8.4895    2.9906    1.1968 H   0  0  0  0  0
    7.2235    3.4071    2.3477 H   0  0  0  0  0
    5.5906    3.6818    0.4715 H   0  0  0  0  0
    6.8024    3.1214   -0.6769 H   0  0  0  0  0
    6.6832    5.5096   -0.8332 H   0  0  0  0  0
    8.2362    5.1011   -0.1357 H   0  0  0  0  0
    7.3560    5.6717    2.1655 H   0  0  0  0  0
    5.7702    6.0101    1.4675 H   0  0  0  0  0
    4.8989    7.1425   -0.6032 H   0  0  0  0  0
    4.3446    8.0088    0.8645 H   0  0  0  0  0
    3.6864    9.5684   -0.8778 H   0  0  0  0  0
    5.0724    9.1224   -1.8752 H   0  0  0  0  0
    5.0809   10.9209    0.5850 H   0  0  0  0  0
    5.9026   11.1493   -0.9931 H   0  0  0  0  0
    9.7504    6.0384    1.4729 H   0  0  0  0  0
    9.4166    6.8817    3.0202 H   0  0  0  0  0
   11.2384    7.7121    0.7197 H   0  0  0  0  0
   11.6101    7.7729    2.4436 H   0  0  0  0  0
   10.8761   10.0168    1.0855 H   0  0  0  0  0
   10.2378    9.7610    2.7424 H   0  0  0  0  0
    9.0856   11.7647    1.2214 H   0  0  0  0  0
    7.5837   12.1022    0.5807 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
M  CHG  2   7   1  20  -1
M  END

>  <Chemical Name>
MolPort-000-720-960

>  <PubChem CID>
44657444

>  <Formula>
C17H27BrN2

>  <Molecular Weight>
339.321000

>  <IUPAC Name>
4-hexyl-1,2,3,5,6,7-hexahydrodicyclopenta[1,2-c:1',2'-g]pyridin-4-ium-8-amine;bromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCCC[N+]1=C2CCCC2=C(C3=C1CCC3)N.[Br-]

>  <Isomeric SMILES>
CCCCCC[N+]1=C2CCCC2=C(C3=C1CCC3)N.[Br-]

>  <InChI Std. ID>
InChI=1S/C17H26N2.BrH/c1-2-3-4-5-12-19-15-10-6-8-13(15)17(18)14-9-7-11-16(14)19;/h18H,2-12H2,1H3;1H

>  <InChI Key>
BYINZKWJJXQRPC-UHFFFAOYSA-N

