
 BDBM86280

 39 41  0  0  0  0  0  0  0  0999 V2000
    3.8868    0.5856    1.6713 C   0  0  0  0  0
    4.2805   -0.3327    0.5508 C   0  0  0  0  0
    5.6452   -0.3374    0.1889 C   0  0  0  0  0
    6.1271   -1.1397   -0.8422 C   0  0  0  0  0
    5.2521   -1.9568   -1.5376 C   0  0  0  0  0
    3.9011   -1.9697   -1.1930 C   0  0  0  0  0
    3.3806   -1.1708   -0.1426 C   0  0  0  0  0
    1.8635   -1.3020    0.1103 C   0  0  0  0  0
    1.0204   -0.4710   -0.8825 C   0  0  0  0  0
    0.8061    0.9332   -0.5739 N   0  0  0  0  0
   -0.2037    1.0795    0.4618 C   0  0  0  0  0
    0.3068    0.8778    1.8837 C   0  0  0  0  0
    0.6966   -0.5120    2.3632 C   0  0  0  0  0
    0.4349   -0.8513    3.7304 C   0  0  0  0  0
    0.8307   -2.0845    4.2606 C   0  0  0  0  0
    1.5190   -2.9921    3.4772 C   0  0  0  0  0
    1.8188   -2.6846    2.1621 C   0  0  0  0  0
    1.4203   -1.4510    1.5718 C   0  0  0  0  0
    1.8992   -4.1748    4.0491 O   0  0  0  0  0
    0.5739   -2.4292    5.5631 O   0  0  0  0  0
   -0.4189    0.3627    4.9481 Br  0  0  0  0  0
    3.1450    1.3043    1.3248 H   0  0  0  0  0
    4.7393    1.1748    2.0277 H   0  0  0  0  0
    3.5213    0.0218    2.5321 H   0  0  0  0  0
    6.3529    0.3001    0.7171 H   0  0  0  0  0
    7.1821   -1.1193   -1.1014 H   0  0  0  0  0
    5.6151   -2.5815   -2.3491 H   0  0  0  0  0
    3.2408   -2.6196   -1.7663 H   0  0  0  0  0
    1.6378   -2.3168   -0.2655 H   0  0  0  0  0
    1.4925   -0.5078   -1.8723 H   0  0  0  0  0
    0.0481   -0.9629   -1.0239 H   0  0  0  0  0
    1.6839    1.3717   -0.2989 H   0  0  0  0  0
   -1.0775    0.4437    0.2687 H   0  0  0  0  0
   -0.5732    2.1103    0.3887 H   0  0  0  0  0
    1.1382    1.5603    2.0875 H   0  0  0  0  0
   -0.5260    1.2487    2.4867 H   0  0  0  0  0
    2.3832   -3.4010    1.5671 H   0  0  0  0  0
    2.4105   -4.6817    3.3943 H   0  0  0  0  0
    0.9589   -3.3219    5.6688 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  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 37  1  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
M  END

>  <Chemical Name>
BDBM86280

>  <PubChem CID>
57340523

>  <Formula>
C17H18BrNO2

>  <Molecular Weight>
348.240000

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

>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC=C1C2CNCCC3=C(C(=C(C=C23)O)O)Br

>  <Isomeric SMILES>
CC1=CC=CC=C1C2CNCCC3=C(C(=C(C=C23)O)O)Br

>  <InChI Std. ID>
InChI=1S/C17H18BrNO2/c1-10-4-2-3-5-11(10)14-9-19-7-6-12-13(14)8-15(20)17(21)16(12)18/h2-5,8,14,19-21H,6-7,9H2,1H3

>  <InChI Key>
ASXMASABHPVLSJ-UHFFFAOYSA-N

