
 BDBM86274

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.8890   -1.3739   -1.7899 C   0  0  0  0  0
    1.5996   -0.1843   -2.4444 C   0  0  0  0  0
    2.5798    0.4797   -1.5834 N   0  0  0  0  0
    1.9759    1.1574   -0.4280 C   0  0  0  0  0
    1.3104    0.2703    0.6695 C   0  0  0  0  0
   -0.0880   -0.1684    0.2124 C   0  0  0  0  0
   -1.1863    0.2320    1.0016 C   0  0  0  0  0
   -2.4702   -0.1448    0.6530 C   0  0  0  0  0
   -2.6983   -0.9154   -0.4766 C   0  0  0  0  0
   -1.6295   -1.3225   -1.2842 C   0  0  0  0  0
   -0.3036   -0.9572   -0.9509 C   0  0  0  0  0
   -2.0556   -2.3591   -2.8286 Br  0  0  0  0  0
   -4.0057   -1.2424   -0.7416 O   0  0  0  0  0
   -3.5148    0.2505    1.4381 O   0  0  0  0  0
    2.1564   -0.8462    1.2999 C   0  0  0  0  0
    3.5595   -0.8605    1.2074 C   0  0  0  0  0
    4.3329   -1.8568    1.8318 C   0  0  0  0  0
    3.6872   -2.8559    2.5709 C   0  0  0  0  0
    2.3014   -2.8511    2.6932 C   0  0  0  0  0
    1.5478   -1.8515    2.0746 C   0  0  0  0  0
    5.8376   -1.8597    1.7230 C   0  0  0  0  0
    6.4456   -1.7911    2.9414 F   0  0  0  0  0
    6.3178   -2.9897    1.1327 F   0  0  0  0  0
    6.3412   -0.8193    1.0015 F   0  0  0  0  0
    1.5822   -1.9671   -1.1819 H   0  0  0  0  0
    0.5957   -2.0567   -2.5910 H   0  0  0  0  0
    2.1588   -0.5698   -3.3055 H   0  0  0  0  0
    0.8801    0.5411   -2.8442 H   0  0  0  0  0
    3.0782    1.1742   -2.1413 H   0  0  0  0  0
    1.2608    1.9123   -0.7831 H   0  0  0  0  0
    2.7823    1.7283    0.0510 H   0  0  0  0  0
    1.1603    0.9683    1.5083 H   0  0  0  0  0
   -1.0436    0.8319    1.8977 H   0  0  0  0  0
   -3.9993   -1.7906   -1.5491 H   0  0  0  0  0
   -4.3069   -0.1280    1.0062 H   0  0  0  0  0
    4.0780   -0.0906    0.6382 H   0  0  0  0  0
    4.2662   -3.6373    3.0605 H   0  0  0  0  0
    1.8026   -3.6224    3.2754 H   0  0  0  0  0
    0.4681   -1.8740    2.2083 H   0  0  0  0  0
  1  2  1  0  0  0
  1 11  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  5 32  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
M  END

>  <Chemical Name>
BDBM86274

>  <PubChem CID>
57340519

>  <Formula>
C17H15BrF3NO2

>  <Molecular Weight>
402.211000

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

>  <XlogP>
3.700

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CNCC(C2=CC(=C(C(=C21)Br)O)O)C3=CC(=CC=C3)C(F)(F)F

>  <Isomeric SMILES>
C1CNC[C@H](C2=CC(=C(C(=C21)Br)O)O)C3=CC(=CC=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C17H15BrF3NO2/c18-15-11-4-5-22-8-13(12(11)7-14(23)16(15)24)9-2-1-3-10(6-9)17(19,20)21/h1-3,6-7,13,22-24H,4-5,8H2/t13-/m0/s1

>  <InChI Key>
JXTPLVZCJWMJQJ-ZDUSSCGKSA-N

