
 CHEMBL2205712

 44 46  0  0  0  0  0  0  0  0999 V2000
    0.9743   -0.4166    0.2291 C   0  0  0  0  0
    2.4904   -0.1836    0.1901 C   0  0  0  0  0
    3.3639   -1.2160   -0.6474 C   0  0  0  0  0
    2.7542   -1.6563   -1.9947 C   0  0  0  0  0
    2.2672   -0.4344   -2.7451 C   0  0  0  0  0
    2.4030    0.8033   -2.2197 C   0  0  0  0  0
    3.0688    0.8648   -0.8660 C   0  0  0  0  0
    4.3618   -0.0313   -0.8713 C   0  0  0  0  0
    1.9437    2.0731   -2.8799 C   0  0  0  0  0
    3.0324    3.0155   -3.2028 N   0  0  0  0  0
    3.9713    2.4216   -4.1631 C   0  0  0  0  0
    2.4347    4.2527   -3.7483 C   0  0  0  0  0
    3.4351    5.3505   -4.0509 C   0  0  0  0  0
    3.5895    5.8280   -5.3621 C   0  0  0  0  0
    4.5155    6.8337   -5.6470 C   0  0  0  0  0
    5.2899    7.3695   -4.6204 C   0  0  0  0  0
    5.1465    6.9113   -3.3122 C   0  0  0  0  0
    4.2203    5.9044   -3.0290 C   0  0  0  0  0
    6.5493    8.7256   -5.0082 Br  0  0  0  0  0
    2.9589    0.0355    1.6427 C   0  0  0  0  0
    0.5253   -0.5817   -0.7523 H   0  0  0  0  0
    0.4642    0.4460    0.6721 H   0  0  0  0  0
    0.7381   -1.2967    0.8380 H   0  0  0  0  0
    3.7669   -2.0605   -0.0792 H   0  0  0  0  0
    3.5076   -2.1766   -2.5964 H   0  0  0  0  0
    1.9211   -2.3470   -1.8279 H   0  0  0  0  0
    1.8038   -0.5856   -3.7150 H   0  0  0  0  0
    3.2080    1.8836   -0.4921 H   0  0  0  0  0
    5.0710    0.1562   -0.0590 H   0  0  0  0  0
    4.9478   -0.0546   -1.7970 H   0  0  0  0  0
    1.2423    2.5550   -2.1855 H   0  0  0  0  0
    1.3664    1.8353   -3.7841 H   0  0  0  0  0
    4.4412    1.5202   -3.7565 H   0  0  0  0  0
    4.8038    3.1002   -4.3776 H   0  0  0  0  0
    3.4851    2.1607   -5.1098 H   0  0  0  0  0
    1.7251    4.6700   -3.0209 H   0  0  0  0  0
    1.8505    4.0275   -4.6511 H   0  0  0  0  0
    2.9942    5.4129   -6.1724 H   0  0  0  0  0
    4.6265    7.1869   -6.6684 H   0  0  0  0  0
    5.7517    7.3232   -2.5090 H   0  0  0  0  0
    4.1192    5.5382   -2.0091 H   0  0  0  0  0
    4.0333    0.2105    1.7361 H   0  0  0  0  0
    2.7216   -0.8400    2.2574 H   0  0  0  0  0
    2.4534    0.9035    2.0804 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  7  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 41  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2205712

>  <PubChem CID>
71455889

>  <Formula>
C18H24BrN

>  <Molecular Weight>
334.301000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1(C2CC=C(C1C2)CN(C)CC3=CC=C(C=C3)Br)C

>  <Isomeric SMILES>
CC1([C@H]2CC=C([C@@H]1C2)CN(C)CC3=CC=C(C=C3)Br)C

>  <InChI Std. ID>
InChI=1S/C18H24BrN/c1-18(2)15-7-6-14(17(18)10-15)12-20(3)11-13-4-8-16(19)9-5-13/h4-6,8-9,15,17H,7,10-12H2,1-3H3/t15-,17-/m0/s1

>  <InChI Key>
BGMZTQKGOMILFX-RDJZCZTQSA-N

