
 Skf 83566

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.0148    0.3436    0.1142 C   0  0  0  0  0
    2.4210   -0.0654    0.0356 N   0  0  0  0  0
    2.5179   -1.3698   -0.6368 C   0  0  0  0  0
    3.8864   -2.0355   -0.4832 C   0  0  0  0  0
    4.9539   -1.5222   -1.4219 C   0  0  0  0  0
    5.5889   -2.4456   -2.2764 C   0  0  0  0  0
    6.6316   -2.0530   -3.1171 C   0  0  0  0  0
    7.0665   -0.7325   -3.1062 C   0  0  0  0  0
    6.4502    0.1958   -2.2679 C   0  0  0  0  0
    5.3802   -0.1786   -1.4244 C   0  0  0  0  0
    4.7580    0.9006   -0.5362 C   0  0  0  0  0
    3.2051    0.9695   -0.6638 C   0  0  0  0  0
    5.2970    0.9995    0.8951 C   0  0  0  0  0
    6.1492    0.0405    1.4659 C   0  0  0  0  0
    6.6377    0.1913    2.7674 C   0  0  0  0  0
    6.2956    1.3099    3.5198 C   0  0  0  0  0
    5.4648    2.2812    2.9712 C   0  0  0  0  0
    4.9729    2.1279    1.6727 C   0  0  0  0  0
    8.0992   -0.3407   -3.9117 O   0  0  0  0  0
    7.4343   -3.3559   -4.2367 Br  0  0  0  0  0
    0.9166    1.2868    0.6637 H   0  0  0  0  0
    0.4266   -0.3965    0.6690 H   0  0  0  0  0
    0.5651    0.4708   -0.8773 H   0  0  0  0  0
    2.2332   -1.2990   -1.6950 H   0  0  0  0  0
    1.7963   -2.0500   -0.1643 H   0  0  0  0  0
    4.2402   -1.9676    0.5523 H   0  0  0  0  0
    3.7433   -3.1100   -0.6624 H   0  0  0  0  0
    5.2727   -3.4870   -2.2774 H   0  0  0  0  0
    6.8004    1.2253   -2.2576 H   0  0  0  0  0
    5.0848    1.8506   -0.9909 H   0  0  0  0  0
    2.9011    1.9468   -0.2651 H   0  0  0  0  0
    2.9296    0.9938   -1.7281 H   0  0  0  0  0
    6.4520   -0.8441    0.9120 H   0  0  0  0  0
    7.2892   -0.5695    3.1904 H   0  0  0  0  0
    6.6775    1.4256    4.5305 H   0  0  0  0  0
    5.1988    3.1601    3.5519 H   0  0  0  0  0
    4.3335    2.9094    1.2697 H   0  0  0  0  0
    8.3105    0.5896   -3.7329 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 12  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 30  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 19 38  1  0  0  0
M  END

>  <Chemical Name>
Skf 83566

>  <PubChem CID>
1243

>  <Formula>
C17H18BrNO

>  <Molecular Weight>
332.241000

>  <IUPAC Name>
8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Br

>  <Isomeric SMILES>
CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Br

>  <InChI Std. ID>
InChI=1S/C17H18BrNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3

>  <InChI Key>
XFTVOHWWEQGXLS-UHFFFAOYSA-N

