
 BDBM86272

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.1002    3.2611    0.1163 C   0  0  0  0  0
    2.8231    2.2971   -0.7735 C   0  0  0  0  0
    3.5963    2.0622   -2.0421 C   0  0  0  0  0
    4.3773    0.8120   -1.9874 N   0  0  0  0  0
    4.8587    0.4638   -3.3349 C   0  0  0  0  0
    5.4651   -0.9449   -3.4594 C   0  0  0  0  0
    6.9349   -0.9858   -3.1011 C   0  0  0  0  0
    7.9229   -1.3149   -4.0672 C   0  0  0  0  0
    9.2790   -1.2174   -3.7460 C   0  0  0  0  0
    9.6713   -0.7904   -2.4862 C   0  0  0  0  0
    8.7249   -0.5016   -1.5148 C   0  0  0  0  0
    7.3446   -0.6284   -1.7873 C   0  0  0  0  0
    6.3570   -0.3094   -0.6544 C   0  0  0  0  0
    5.4714    0.9304   -1.0002 C   0  0  0  0  0
    5.6745   -1.5403   -0.0163 C   0  0  0  0  0
    4.3336   -1.8504   -0.3386 C   0  0  0  0  0
    3.6858   -2.9920    0.1296 C   0  0  0  0  0
    4.3516   -3.8737    0.9612 C   0  0  0  0  0
    5.6519   -3.5774    1.3497 C   0  0  0  0  0
    6.3250   -2.4109    0.9024 C   0  0  0  0  0
    7.7027   -2.2163    1.5060 C   0  0  0  0  0
    7.6959   -2.4323    2.8564 F   0  0  0  0  0
    8.6214   -3.0892    1.0062 F   0  0  0  0  0
    8.2504   -0.9807    1.3681 F   0  0  0  0  0
   11.0130   -0.6611   -2.2473 O   0  0  0  0  0
   10.2600   -1.5122   -4.6578 O   0  0  0  0  0
    7.4774   -1.8833   -5.8368 Br  0  0  0  0  0
    2.5104    3.3677    1.0211 H   0  0  0  0  0
    3.9382    3.9370   -0.0212 H   0  0  0  0  0
    1.9890    1.6250   -0.5850 H   0  0  0  0  0
    4.2396    2.9185   -2.2816 H   0  0  0  0  0
    2.8489    1.9990   -2.8440 H   0  0  0  0  0
    5.5542    1.2239   -3.7152 H   0  0  0  0  0
    3.9902    0.4721   -4.0073 H   0  0  0  0  0
    4.9161   -1.6900   -2.8800 H   0  0  0  0  0
    5.2953   -1.2582   -4.4919 H   0  0  0  0  0
    9.0592   -0.1541   -0.5419 H   0  0  0  0  0
    6.9521    0.1135    0.1632 H   0  0  0  0  0
    5.0356    1.2275   -0.0383 H   0  0  0  0  0
    6.1347    1.7549   -1.3013 H   0  0  0  0  0
    3.7456   -1.2086   -0.9869 H   0  0  0  0  0
    2.6574   -3.1938   -0.1694 H   0  0  0  0  0
    3.8580   -4.7719    1.3183 H   0  0  0  0  0
    6.1557   -4.2651    2.0317 H   0  0  0  0  0
   11.1341   -0.3284   -1.3410 H   0  0  0  0  0
   11.1005   -1.3637   -4.1807 H   0  0  0  0  0
  1  2  2  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4 14  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 10  2  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 25 45  1  0  0  0
 26 46  1  0  0  0
M  END

>  <Chemical Name>
BDBM86272

>  <PubChem CID>
57340517

>  <Formula>
C20H19BrF3NO2

>  <Molecular Weight>
442.276000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C=CCN1CCC2=C(C(=C(C=C2C(C1)C3=CC=CC=C3C(F)(F)F)O)O)Br

>  <Isomeric SMILES>
C=CCN1CCC2=C(C(=C(C=C2C(C1)C3=CC=CC=C3C(F)(F)F)O)O)Br

>  <InChI Std. ID>
InChI=1S/C20H19BrF3NO2/c1-2-8-25-9-7-13-14(10-17(26)19(27)18(13)21)15(11-25)12-5-3-4-6-16(12)20(22,23)24/h2-6,10,15,26-27H,1,7-9,11H2

>  <InChI Key>
PHGKHKLVMARJOV-UHFFFAOYSA-N

