
 BDBM86273

 42 44  0  0  0  0  0  0  0  0999 V2000
    0.8992    0.2464   -0.2121 C   0  0  0  0  0
    2.3133   -0.1144   -0.0664 N   0  0  0  0  0
    2.5391   -1.4605   -0.6221 C   0  0  0  0  0
    3.9322   -2.0331   -0.3321 C   0  0  0  0  0
    4.9866   -1.5648   -1.3164 C   0  0  0  0  0
    5.6175   -2.4466   -2.2272 C   0  0  0  0  0
    6.5956   -1.9645   -3.1040 C   0  0  0  0  0
    6.9567   -0.6220   -3.0938 C   0  0  0  0  0
    6.3489    0.2643   -2.2194 C   0  0  0  0  0
    5.3552   -0.1916   -1.3271 C   0  0  0  0  0
    4.6965    0.8415   -0.4032 C   0  0  0  0  0
    3.1635    0.9122   -0.6995 C   0  0  0  0  0
    5.1241    0.7825    1.0707 C   0  0  0  0  0
    4.3324    1.3629    2.0794 C   0  0  0  0  0
    4.7293    1.3595    3.4287 C   0  0  0  0  0
    5.9500    0.7678    3.7754 C   0  0  0  0  0
    6.7599    0.2061    2.7928 C   0  0  0  0  0
    6.3569    0.2252    1.4553 C   0  0  0  0  0
    3.8659    1.9831    4.4973 C   0  0  0  0  0
    3.4624    1.0843    5.4377 F   0  0  0  0  0
    4.5166    2.9677    5.1797 F   0  0  0  0  0
    2.7274    2.5590    4.0181 F   0  0  0  0  0
    7.9201   -0.2160   -3.9772 O   0  0  0  0  0
    7.2274   -2.7892   -4.0000 O   0  0  0  0  0
    5.1664   -4.2987   -2.3291 Br  0  0  0  0  0
    0.6986    1.2171    0.2550 H   0  0  0  0  0
    0.2595   -0.4804    0.3009 H   0  0  0  0  0
    0.5925    0.2973   -1.2631 H   0  0  0  0  0
    2.3246   -1.4869   -1.6990 H   0  0  0  0  0
    1.8229   -2.1412   -0.1424 H   0  0  0  0  0
    4.2478   -1.8029    0.6920 H   0  0  0  0  0
    3.8432   -3.1223   -0.3299 H   0  0  0  0  0
    6.6354    1.3127   -2.2214 H   0  0  0  0  0
    5.0721    1.8252   -0.7269 H   0  0  0  0  0
    2.8238    1.8963   -0.3473 H   0  0  0  0  0
    2.9972    0.9215   -1.7867 H   0  0  0  0  0
    3.3797    1.8250    1.8263 H   0  0  0  0  0
    6.2748    0.7475    4.8145 H   0  0  0  0  0
    7.7093   -0.2492    3.0648 H   0  0  0  0  0
    7.0246   -0.2183    0.7193 H   0  0  0  0  0
    8.0678    0.7380   -3.8569 H   0  0  0  0  0
    7.8525   -2.2102   -4.4796 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  7  8  2  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 34  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 19  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 40  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
BDBM86273

>  <PubChem CID>
57340518

>  <Formula>
C18H17BrF3NO2

>  <Molecular Weight>
416.238000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

>  <Isomeric SMILES>
CN1CCC2=C(C(=C(C=C2[C@@H](C1)C3=CC(=CC=C3)C(F)(F)F)O)O)Br

>  <InChI Std. ID>
InChI=1S/C18H17BrF3NO2/c1-23-6-5-12-13(8-15(24)17(25)16(12)19)14(9-23)10-3-2-4-11(7-10)18(20,21)22/h2-4,7-8,14,24-25H,5-6,9H2,1H3/t14-/m0/s1

>  <InChI Key>
FTKZFGGKMRGKQD-AWEZNQCLSA-N

