
 R(+)-6-Bromo-APB hydrobromide

 45 46  0  0  0  0  0  0  0  0999 V2000
    1.3668    2.3122   -1.9763 C   0  0  0  0  0
    2.5628    1.7709   -1.7355 C   0  0  0  0  0
    3.0250    1.5229   -0.3186 C   0  0  0  0  0
    4.3803    0.9272   -0.2394 N   0  0  0  0  0
    4.3978   -0.4575   -0.7515 C   0  0  0  0  0
    5.6368   -1.2483   -0.3200 C   0  0  0  0  0
    6.8410   -0.9398   -1.1838 C   0  0  0  0  0
    7.4161   -1.9487   -2.0116 C   0  0  0  0  0
    8.5138   -1.6516   -2.8330 C   0  0  0  0  0
    9.0523   -0.3607   -2.8453 C   0  0  0  0  0
    8.4989    0.6304   -2.0349 C   0  0  0  0  0
    7.3995    0.3617   -1.1964 C   0  0  0  0  0
    6.8629    1.5036   -0.3404 C   0  0  0  0  0
    5.4140    1.8624   -0.7390 C   0  0  0  0  0
    7.1428    1.2996    1.1529 C   0  0  0  0  0
    8.4599    0.9959    1.5551 C   0  0  0  0  0
    8.7707    0.8132    2.9056 C   0  0  0  0  0
    7.7776    0.9386    3.8764 C   0  0  0  0  0
    6.4717    1.2510    3.5004 C   0  0  0  0  0
    6.1504    1.4334    2.1523 C   0  0  0  0  0
   10.1058   -0.0759   -3.6406 O   0  0  0  0  0
    9.0408   -2.6215   -3.6137 O   0  0  0  0  0
    6.7354   -3.7553   -2.0761 Br  0  0  0  0  0
    2.6937    0.2759   -5.3917 Br  0  0  0  0  0
    1.0465    2.4879   -2.9978 H   0  0  0  0  0
    0.7053    2.5826   -1.1585 H   0  0  0  0  0
    3.1993    1.5139   -2.5750 H   0  0  0  0  0
    2.2936    0.8583    0.1918 H   0  0  0  0  0
    3.0128    2.4852    0.2394 H   0  0  0  0  0
    4.2531   -0.5071   -1.8527 H   0  0  0  0  0
    3.5409   -0.9920   -0.2818 H   0  0  0  0  0
    5.3613   -2.3123   -0.4178 H   0  0  0  0  0
    5.8488   -1.0979    0.7590 H   0  0  0  0  0
    8.9344    1.6220   -2.0587 H   0  0  0  0  0
    7.4570    2.4075   -0.6040 H   0  0  0  0  0
    5.2211    2.8629   -0.2898 H   0  0  0  0  0
    5.3487    1.9855   -1.8422 H   0  0  0  0  0
    9.2477    0.8987    0.8191 H   0  0  0  0  0
    9.7852    0.5765    3.1990 H   0  0  0  0  0
    8.0214    0.7999    4.9218 H   0  0  0  0  0
    5.7043    1.3572    4.2567 H   0  0  0  0  0
    5.1327    1.6900    1.9129 H   0  0  0  0  0
   10.4981    0.8086   -3.6736 H   0  0  0  0  0
    9.7947   -2.4663   -4.2000 H   0  0  0  0  0
    2.7943   -0.6335   -4.1667 H   0  0  0  0  0
  1  2  2  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4 14  1  0  0  0
  4  5  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 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  9 10  2  0  0  0
  9 22  1  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 35  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
 24 45  1  0  0  0
M  END

>  <Chemical Name>
R(+)-6-Bromo-APB hydrobromide

>  <PubChem CID>
11957483

>  <Formula>
C19H21Br2NO2

>  <Molecular Weight>
455.190000

>  <IUPAC Name>
(5R)-9-bromo-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C=CCN1CCC2=C(C(=C(C=C2C(C1)C3=CC=CC=C3)O)O)Br.Br

>  <Isomeric SMILES>
C=CCN1CCC2=C(C(=C(C=C2[C@H](C1)C3=CC=CC=C3)O)O)Br.Br

>  <InChI Std. ID>
InChI=1S/C19H20BrNO2.BrH/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13;/h2-7,11,16,22-23H,1,8-10,12H2;1H/t16-;/m1./s1

>  <InChI Key>
CTAUBYSSTAODOD-PKLMIRHRSA-N

