
 CHEMBL135616

 55 57  0  0  0  0  0  0  0  0999 V2000
    4.7182    4.5592    4.0117 C   0  0  0  0  0
    5.5056    3.4723    3.4276 N   0  0  0  0  0
    5.7166    2.4220    4.4273 C   0  0  0  0  0
    4.8690    2.9026    2.2270 C   0  0  0  0  0
    4.7655    3.8663    1.0351 C   0  0  0  0  0
    6.1261    4.4067    0.5770 C   0  0  0  0  0
    5.9536    5.4225   -0.5634 C   0  0  0  0  0
    7.2190    5.9677   -1.1109 N   0  0  0  0  0
    6.8989    6.7612   -2.3165 C   0  0  0  0  0
    8.1010    7.2773   -3.1188 C   0  0  0  0  0
    8.6622    8.5585   -2.5552 C   0  0  0  0  0
    8.5891    9.7390   -3.3160 C   0  0  0  0  0
    9.0715   10.9477   -2.8099 C   0  0  0  0  0
    9.6332   10.9898   -1.5365 C   0  0  0  0  0
    9.7177    9.8260   -0.7735 C   0  0  0  0  0
    9.2379    8.5977   -1.2738 C   0  0  0  0  0
    9.3594    7.3446   -0.4080 C   0  0  0  0  0
    7.9509    6.7477   -0.0844 C   0  0  0  0  0
   10.4776    6.3900   -0.8420 C   0  0  0  0  0
   10.2917    5.0057   -0.9790 C   0  0  0  0  0
   11.3504    4.1654   -1.3392 C   0  0  0  0  0
   12.6206    4.6896   -1.5555 C   0  0  0  0  0
   12.8343    6.0561   -1.4111 C   0  0  0  0  0
   11.7756    6.8951   -1.0548 C   0  0  0  0  0
   10.1038   12.1699   -1.0300 O   0  0  0  0  0
    8.9322   12.5024   -3.8864 Br  0  0  0  0  0
    4.6551    5.4138    3.3306 H   0  0  0  0  0
    5.2006    4.9374    4.9207 H   0  0  0  0  0
    3.7018    4.2420    4.2705 H   0  0  0  0  0
    6.2203    2.8260    5.3128 H   0  0  0  0  0
    6.3697    1.6373    4.0298 H   0  0  0  0  0
    4.7750    1.9607    4.7466 H   0  0  0  0  0
    3.8646    2.5298    2.4679 H   0  0  0  0  0
    5.4532    2.0351    1.8920 H   0  0  0  0  0
    4.0965    4.6985    1.2799 H   0  0  0  0  0
    4.2945    3.3322    0.2009 H   0  0  0  0  0
    6.7610    3.5757    0.2436 H   0  0  0  0  0
    6.6204    4.8750    1.4333 H   0  0  0  0  0
    5.3055    6.2418   -0.2261 H   0  0  0  0  0
    5.4169    4.9057   -1.3697 H   0  0  0  0  0
    6.2244    7.5916   -2.0660 H   0  0  0  0  0
    6.3456    6.1053   -3.0026 H   0  0  0  0  0
    8.8854    6.5177   -3.2073 H   0  0  0  0  0
    7.7627    7.4579   -4.1481 H   0  0  0  0  0
    8.1474    9.7157   -4.3098 H   0  0  0  0  0
   10.1618    9.8608    0.2182 H   0  0  0  0  0
    9.7067    7.6887    0.5803 H   0  0  0  0  0
    8.1292    6.0911    0.7742 H   0  0  0  0  0
    7.3036    7.5581    0.2806 H   0  0  0  0  0
    9.3196    4.5489   -0.8134 H   0  0  0  0  0
   11.1773    3.0979   -1.4475 H   0  0  0  0  0
   13.4415    4.0347   -1.8331 H   0  0  0  0  0
   13.8250    6.4723   -1.5740 H   0  0  0  0  0
   11.9786    7.9576   -0.9443 H   0  0  0  0  0
   10.4644   12.0177   -0.1423 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  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 18  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 47  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 21 22  2  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 53  1  0  0  0
 24 54  1  0  0  0
 25 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL135616

>  <PubChem CID>
10740666

>  <Formula>
C22H29BrN2O

>  <Molecular Weight>
417.391000

>  <IUPAC Name>
8-bromo-3-[4-(dimethylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C)CCCCN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Br

>  <Isomeric SMILES>
CN(C)CCCCN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Br

>  <InChI Std. ID>
InChI=1S/C22H29BrN2O/c1-24(2)11-6-7-12-25-13-10-18-14-21(23)22(26)15-19(18)20(16-25)17-8-4-3-5-9-17/h3-5,8-9,14-15,20,26H,6-7,10-13,16H2,1-2H3

>  <InChI Key>
AEFMBWDXTMRYHD-UHFFFAOYSA-N

