
 CHEMBL484356

 51 53  0  0  0  0  0  0  0  0999 V2000
    2.9187    1.3407   -3.1280 C   0  0  0  0  0
    3.1918    0.7574   -1.7715 C   0  0  0  0  0
    2.7914    1.4260   -0.6083 C   0  0  0  0  0
    3.0734    0.8789    0.6449 C   0  0  0  0  0
    3.7519   -0.3402    0.7485 C   0  0  0  0  0
    4.1458   -1.0428   -0.4093 C   0  0  0  0  0
    3.8618   -0.4683   -1.6689 C   0  0  0  0  0
    4.8943   -2.3545   -0.3373 C   0  0  0  0  0
    4.4993   -3.4545    0.5159 C   0  0  0  0  0
    3.2375   -3.3774    1.3783 C   0  0  0  0  0
    2.1766   -4.4345    1.0717 C   0  0  0  0  0
    2.4877   -5.7369    1.6564 N   0  0  0  0  0
    3.5662   -6.4525    0.9794 C   0  0  0  0  0
    4.9618   -5.9007    1.3277 C   0  0  0  0  0
    5.2834   -4.6493    0.5038 C   0  0  0  0  0
    6.4045   -4.7296   -0.3350 C   0  0  0  0  0
    6.7913   -3.6836   -1.1528 C   0  0  0  0  0
    6.0456   -2.4897   -1.1618 C   0  0  0  0  0
    6.4305   -1.4403   -1.9297 O   0  0  0  0  0
    7.8931   -3.8615   -1.9178 O   0  0  0  0  0
    5.2307   -5.8022    2.8314 C   0  0  0  0  0
    5.0314   -6.9402    3.6422 C   0  0  0  0  0
    5.2989   -6.8965    5.0122 C   0  0  0  0  0
    5.7772   -5.7238    5.5950 C   0  0  0  0  0
    5.9909   -4.5909    4.8085 C   0  0  0  0  0
    5.7233   -4.6243    3.4357 C   0  0  0  0  0
   -0.7759    0.5497   -3.2365 Br  0  0  0  0  0
    2.3759    2.3068   -3.0591 H   0  0  0  0  0
    2.3088    0.6339   -3.7277 H   0  0  0  0  0
    3.8802    1.5159   -3.6557 H   0  0  0  0  0
    2.2704    2.3732   -0.6718 H   0  0  0  0  0
    2.7717    1.4063    1.5409 H   0  0  0  0  0
    3.9806   -0.7270    1.7335 H   0  0  0  0  0
    4.1494   -0.9802   -2.5789 H   0  0  0  0  0
    3.4828   -3.4006    2.4599 H   0  0  0  0  0
    2.6941   -2.4448    1.1931 H   0  0  0  0  0
    1.2410   -4.0914    1.5704 H   0  0  0  0  0
    1.9605   -4.4994   -0.0180 H   0  0  0  0  0
    1.6244   -6.3233    1.5667 H   0  0  0  0  0
    3.4069   -6.4931   -0.1221 H   0  0  0  0  0
    3.5219   -7.5071    1.3269 H   0  0  0  0  0
    5.6598   -6.6996    0.9903 H   0  0  0  0  0
    7.0025   -5.6331   -0.3579 H   0  0  0  0  0
    7.2000   -1.4263   -2.5087 H   0  0  0  0  0
    8.2532   -3.2098   -2.5298 H   0  0  0  0  0
    4.6756   -7.8674    3.2146 H   0  0  0  0  0
    5.1405   -7.7774    5.6213 H   0  0  0  0  0
    5.9886   -5.6954    6.6562 H   0  0  0  0  0
    6.3718   -3.6853    5.2624 H   0  0  0  0  0
    5.9141   -3.7339    2.8548 H   0  0  0  0  0
    0.2547   -0.5260   -2.8909 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
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 12 13  1  0  0  0
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 13 14  1  0  0  0
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 13 41  1  0  0  0
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 14 21  1  0  0  0
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 15 16  2  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 19 44  1  0  0  0
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 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
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 24 25  1  0  0  0
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 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL484356

>  <PubChem CID>
44588929

>  <Formula>
C23H24BrNO2

>  <Molecular Weight>
426.354000

>  <IUPAC Name>
9-(3-methylphenyl)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC(=C1)C2=C3CCNCC(C3=CC(=C2O)O)C4=CC=CC=C4.Br

>  <Isomeric SMILES>
CC1=CC=CC(=C1)C2=C3CCNCC(C3=CC(=C2O)O)C4=CC=CC=C4.Br

>  <InChI Std. ID>
InChI=1S/C23H23NO2.BrH/c1-15-6-5-9-17(12-15)22-18-10-11-24-14-20(16-7-3-2-4-8-16)19(18)13-21(25)23(22)26;/h2-9,12-13,20,24-26H,10-11,14H2,1H3;1H

>  <InChI Key>
ACVFFLLCEGYOOX-UHFFFAOYSA-N

