
 CHEMBL540272

 41 42  0  0  0  0  0  0  0  0999 V2000
    1.8159    0.0985    0.5693 C   0  0  0  0  0
    2.6535   -0.0246   -0.6961 C   0  0  0  0  0
    3.4930    1.2297   -0.9943 C   0  0  0  0  0
    4.4470    1.6363    0.0604 N   0  0  0  0  0
    5.3520    0.5405    0.4666 C   0  0  0  0  0
    6.2785   -0.0058   -0.6193 C   0  0  0  0  0
    7.4267   -1.3935    0.1313 Br  0  0  0  0  0
    5.1301    2.9327   -0.2552 C   0  0  0  0  0
    6.1585    3.3456    0.8203 C   0  0  0  0  0
    6.8410    4.6671    0.4783 C   0  0  0  0  0
    5.8539    5.7774    0.2656 C   0  0  0  0  0
    6.2338    7.1076    0.5220 C   0  0  0  0  0
    5.3224    8.1353    0.3095 C   0  0  0  0  0
    4.0546    7.8573   -0.1822 C   0  0  0  0  0
    3.6699    6.5514   -0.4530 C   0  0  0  0  0
    4.5686    5.4954   -0.2235 C   0  0  0  0  0
    4.0876    4.0791   -0.4352 C   0  0  0  0  0
    3.1637    8.8716   -0.3894 O   0  0  0  0  0
    5.6291    9.4409    0.5806 O   0  0  0  0  0
    1.2270   -0.8130    0.7195 H   0  0  0  0  0
    1.1210    0.9416    0.4976 H   0  0  0  0  0
    2.4385    0.2419    1.4574 H   0  0  0  0  0
    1.9769   -0.1938   -1.5428 H   0  0  0  0  0
    3.2865   -0.9160   -0.6366 H   0  0  0  0  0
    2.7681    2.0328   -1.1672 H   0  0  0  0  0
    4.0212    1.0824   -1.9448 H   0  0  0  0  0
    4.7545   -0.2840    0.8729 H   0  0  0  0  0
    5.9353    0.8466    1.3418 H   0  0  0  0  0
    6.9484    0.7571   -1.0246 H   0  0  0  0  0
    5.7291   -0.4843   -1.4343 H   0  0  0  0  0
    5.6745    2.8227   -1.2035 H   0  0  0  0  0
    6.9553    2.6005    0.9119 H   0  0  0  0  0
    5.6645    3.4222    1.7983 H   0  0  0  0  0
    7.4411    4.5545   -0.4327 H   0  0  0  0  0
    7.5271    4.9252    1.2941 H   0  0  0  0  0
    7.2301    7.3194    0.8961 H   0  0  0  0  0
    2.6665    6.3581   -0.8213 H   0  0  0  0  0
    3.2635    3.9231    0.2747 H   0  0  0  0  0
    3.6703    4.0164   -1.4479 H   0  0  0  0  0
    3.6468    9.6768   -0.1164 H   0  0  0  0  0
    6.5132    9.4644    0.9846 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 19  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL540272

>  <PubChem CID>
13897493

>  <Formula>
C15H22BrNO2

>  <Molecular Weight>
328.250000

>  <IUPAC Name>
6-[2-bromoethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalene-2,3-diol

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN(CCBr)C1CCC2=CC(=C(C=C2C1)O)O

>  <Isomeric SMILES>
CCCN(CCBr)C1CCC2=CC(=C(C=C2C1)O)O

>  <InChI Std. ID>
InChI=1S/C15H22BrNO2/c1-2-6-17(7-5-16)13-4-3-11-9-14(18)15(19)10-12(11)8-13/h9-10,13,18-19H,2-8H2,1H3

>  <InChI Key>
BPXUFOFBQDVSGI-UHFFFAOYSA-N

