
 CHEMBL2181442

 58 61  0  0  0  0  0  0  0  0999 V2000
    2.5004    1.5308    0.9633 C   0  0  0  0  0
    1.0264    1.2557    0.6374 C   0  0  0  0  0
    0.0351    2.4977    0.6465 C   0  0  0  0  0
    0.5995    3.7891    0.0219 C   0  0  0  0  0
    1.2553    3.4563   -1.3063 C   0  0  0  0  0
    1.2547    2.1930   -1.7912 C   0  0  0  0  0
    0.5926    1.1675   -0.8968 C   0  0  0  0  0
   -0.8026    1.7085   -0.4132 C   0  0  0  0  0
    1.9092    1.7551   -3.0689 C   0  0  0  0  0
    1.0134    1.7736   -4.3312 N   0  0  0  0  0
    1.8655    1.3216   -5.5109 C   0  0  0  0  0
   -0.1403    0.7999   -4.1694 C   0  0  0  0  0
    0.5080    3.2082   -4.5640 C   0  0  0  0  0
   -0.3570    3.4752   -5.7725 C   0  0  0  0  0
    0.1813    4.0467   -6.9325 C   0  0  0  0  0
   -0.6566    4.4497   -7.9808 C   0  0  0  0  0
   -2.0503    4.2815   -7.9137 C   0  0  0  0  0
   -2.5653    3.6248   -6.7865 C   0  0  0  0  0
   -1.7394    3.2529   -5.7206 C   0  0  0  0  0
   -2.9327    4.8005   -8.9845 C   0  0  0  0  0
   -2.6605    4.4517  -10.3242 C   0  0  0  0  0
   -3.4419    4.9279  -11.3827 C   0  0  0  0  0
   -4.5303    5.7536  -11.1289 C   0  0  0  0  0
   -4.8269    6.1185   -9.8193 C   0  0  0  0  0
   -4.0307    5.6626   -8.7580 C   0  0  0  0  0
   -4.4814    6.3495   -7.0357 Br  0  0  0  0  0
    0.5787    0.0649    1.5088 C   0  0  0  0  0
    2.9364    2.3521    0.3912 H   0  0  0  0  0
    3.1110    0.6437    0.7616 H   0  0  0  0  0
    2.6163    1.7860    2.0227 H   0  0  0  0  0
   -0.4775    2.6843    1.5956 H   0  0  0  0  0
   -0.2066    4.5124   -0.1420 H   0  0  0  0  0
    1.3322    4.2476    0.6937 H   0  0  0  0  0
    1.7377    4.2761   -1.8316 H   0  0  0  0  0
    0.5794    0.1599   -1.3226 H   0  0  0  0  0
   -1.4891    0.9546   -0.0149 H   0  0  0  0  0
   -1.3779    2.3088   -1.1272 H   0  0  0  0  0
    2.2991    0.7346   -2.9650 H   0  0  0  0  0
    2.7668    2.4035   -3.2909 H   0  0  0  0  0
    2.6793    2.0400   -5.6507 H   0  0  0  0  0
    1.2405    1.2670   -6.4069 H   0  0  0  0  0
    2.2706    0.3295   -5.2838 H   0  0  0  0  0
   -0.8373    1.1913   -3.4247 H   0  0  0  0  0
    0.2623   -0.1663   -3.8501 H   0  0  0  0  0
   -0.6449    0.6808   -5.1323 H   0  0  0  0  0
    1.3973    3.8513   -4.5986 H   0  0  0  0  0
   -0.0660    3.5019   -3.6785 H   0  0  0  0  0
    1.2479    4.2445   -7.0207 H   0  0  0  0  0
   -0.2123    4.9445   -8.8447 H   0  0  0  0  0
   -3.6363    3.4405   -6.7062 H   0  0  0  0  0
   -2.2102    2.8344   -4.8330 H   0  0  0  0  0
   -1.8229    3.7973  -10.5609 H   0  0  0  0  0
   -3.1976    4.6529  -12.4070 H   0  0  0  0  0
   -5.1411    6.1226  -11.9490 H   0  0  0  0  0
   -5.6733    6.7769   -9.6349 H   0  0  0  0  0
   -0.4653   -0.2203    1.3599 H   0  0  0  0  0
    0.6983    0.3027    2.5719 H   0  0  0  0  0
    1.1875   -0.8195    1.2898 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  7  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 13  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 43  1  0  0  0
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 13 14  1  0  0  0
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 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
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 16 17  2  0  0  0
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 17 20  1  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 24 55  1  0  0  0
 25 26  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
M  CHG  1  10   1
M  END

>  <Chemical Name>
CHEMBL2181442

>  <PubChem CID>
71459295

>  <Formula>
C25H31BrN+

>  <Molecular Weight>
425.434000

>  <IUPAC Name>
[4-(2-bromophenyl)phenyl]methyl-[[(1S,5R)-6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methyl]-dimethylazanium

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
0

>  <Canonical SMILES>
CC1(C2CC=C(C1C2)C[N+](C)(C)CC3=CC=C(C=C3)C4=CC=CC=C4Br)C

>  <Isomeric SMILES>
CC1([C@H]2CC=C([C@@H]1C2)C[N+](C)(C)CC3=CC=C(C=C3)C4=CC=CC=C4Br)C

>  <InChI Std. ID>
InChI=1S/C25H31BrN/c1-25(2)21-14-13-20(23(25)15-21)17-27(3,4)16-18-9-11-19(12-10-18)22-7-5-6-8-24(22)26/h5-13,21,23H,14-17H2,1-4H3/q+1/t21-,23-/m0/s1

>  <InChI Key>
BDKXRZBYASMPGB-GMAHTHKFSA-N

