
 BDBM86265

 46 48  0  0  0  0  0  0  0  0999 V2000
    4.3242   -0.4653    2.5372 C   0  0  0  0  0
    4.0099    0.5533    1.4739 C   0  0  0  0  0
    4.8414    1.6919    1.4415 C   0  0  0  0  0
    4.6856    2.6759    0.4722 C   0  0  0  0  0
    3.6919    2.5360   -0.4806 C   0  0  0  0  0
    2.8432    1.4260   -0.4489 C   0  0  0  0  0
    2.9528    0.4162    0.5345 C   0  0  0  0  0
    2.0175   -0.8127    0.4782 C   0  0  0  0  0
    0.9201   -0.8640   -0.6463 C   0  0  0  0  0
   -0.1087    0.2061   -0.7346 N   0  0  0  0  0
   -0.9521    0.2943    0.4736 C   0  0  0  0  0
   -0.1942    0.6873    1.7493 C   0  0  0  0  0
    0.3620   -0.5313    2.4490 C   0  0  0  0  0
   -0.1615   -1.0056    3.6766 C   0  0  0  0  0
    0.3348   -2.1860    4.2375 C   0  0  0  0  0
    1.3214   -2.9153    3.5860 C   0  0  0  0  0
    1.8362   -2.4787    2.3753 C   0  0  0  0  0
    1.3924   -1.2647    1.8069 C   0  0  0  0  0
    1.7616   -4.0660    4.1824 O   0  0  0  0  0
   -0.1378   -2.6706    5.4304 O   0  0  0  0  0
   -1.5661   -0.1021    4.6013 Br  0  0  0  0  0
   -0.9311   -0.0348   -1.9384 C   0  0  0  0  0
   -1.9639    1.0287   -2.1920 C   0  0  0  0  0
   -3.2797    0.7911   -2.2725 C   0  0  0  0  0
    5.2829   -0.2551    3.0255 H   0  0  0  0  0
    4.4228   -1.4609    2.0970 H   0  0  0  0  0
    3.5631   -0.4512    3.3213 H   0  0  0  0  0
    5.6360    1.8118    2.1760 H   0  0  0  0  0
    5.3438    3.5392    0.4582 H   0  0  0  0  0
    3.5703    3.2889   -1.2551 H   0  0  0  0  0
    2.0866    1.3756   -1.2267 H   0  0  0  0  0
    2.7101   -1.6148    0.1759 H   0  0  0  0  0
    1.4659   -0.8711   -1.6010 H   0  0  0  0  0
    0.4149   -1.8395   -0.5878 H   0  0  0  0  0
   -1.5229   -0.6326    0.6220 H   0  0  0  0  0
   -1.6878    1.0940    0.3258 H   0  0  0  0  0
    0.6008    1.4118    1.5432 H   0  0  0  0  0
   -0.8845    1.2412    2.3902 H   0  0  0  0  0
    2.6034   -3.0611    1.8723 H   0  0  0  0  0
    2.4623   -4.4515    3.6290 H   0  0  0  0  0
    0.3714   -3.4897    5.5899 H   0  0  0  0  0
   -1.4048   -1.0240   -1.8899 H   0  0  0  0  0
   -0.2756   -0.0390   -2.8191 H   0  0  0  0  0
   -1.5970    2.0458   -2.3062 H   0  0  0  0  0
   -3.6875   -0.2083   -2.1535 H   0  0  0  0  0
   -3.9832    1.6010   -2.4441 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 21  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 19 40  1  0  0  0
 20 41  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
M  END

>  <Chemical Name>
BDBM86265

>  <PubChem CID>
57340512

>  <Formula>
C20H22BrNO2

>  <Molecular Weight>
388.305000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC=C1C2CN(CCC3=C(C(=C(C=C23)O)O)Br)CC=C

>  <Isomeric SMILES>
CC1=CC=CC=C1C2CN(CCC3=C(C(=C(C=C23)O)O)Br)CC=C

>  <InChI Std. ID>
InChI=1S/C20H22BrNO2/c1-3-9-22-10-8-15-16(11-18(23)20(24)19(15)21)17(12-22)14-7-5-4-6-13(14)2/h3-7,11,17,23-24H,1,8-10,12H2,2H3

>  <InChI Key>
LKNDWNGHBUERDE-UHFFFAOYSA-N

