
 CHEMBL365101

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.0855    4.1941    0.0515 C   0  0  0  0  0
    2.0419    3.1609    0.4623 N   0  0  0  0  0
    1.3268    1.9119    0.7335 C   0  0  0  0  0
    3.0721    2.9971   -0.5827 C   0  0  0  0  0
    4.1826    1.9779   -0.2700 C   0  0  0  0  0
    4.9762    2.2489    1.0021 C   0  0  0  0  0
    6.4281    2.3905    0.5446 C   0  0  0  0  0
    6.4285    1.6618   -0.8083 C   0  0  0  0  0
    5.1254    1.9448   -1.3597 O   0  0  0  0  0
    6.6842    0.1707   -0.7666 C   0  0  0  0  0
    7.8798   -0.2911   -0.2099 C   0  0  0  0  0
    8.1974   -1.6510   -0.1792 C   0  0  0  0  0
    7.2985   -2.5816   -0.6972 C   0  0  0  0  0
    6.1084   -2.1397   -1.2689 C   0  0  0  0  0
    5.8061   -0.7765   -1.3191 C   0  0  0  0  0
    4.8955   -3.3931   -1.9970 Br  0  0  0  0  0
    8.8283    0.6019    0.2240 O   0  0  0  0  0
    8.5368    1.2004    1.4265 C   0  0  0  0  0
    9.4645    0.9672    2.4506 C   0  0  0  0  0
    9.2992    1.5600    3.6985 C   0  0  0  0  0
    8.2195    2.4071    3.9159 C   0  0  0  0  0
    7.3066    2.6554    2.8867 C   0  0  0  0  0
    7.4380    2.0485    1.6206 C   0  0  0  0  0
    1.5958    5.1482   -0.1179 H   0  0  0  0  0
    0.3470    4.3710    0.8421 H   0  0  0  0  0
    0.5499    3.9201   -0.8645 H   0  0  0  0  0
    0.5225    2.0764    1.4606 H   0  0  0  0  0
    1.9906    1.1688    1.1874 H   0  0  0  0  0
    0.8858    1.4809   -0.1732 H   0  0  0  0  0
    3.5564    3.9669   -0.7640 H   0  0  0  0  0
    2.6088    2.7202   -1.5400 H   0  0  0  0  0
    3.7382    0.9785   -0.2115 H   0  0  0  0  0
    4.8467    1.4095    1.6956 H   0  0  0  0  0
    4.6337    3.1468    1.5303 H   0  0  0  0  0
    6.5803    3.4568    0.3122 H   0  0  0  0  0
    7.1672    2.1053   -1.4871 H   0  0  0  0  0
    9.1425   -1.9808    0.2415 H   0  0  0  0  0
    7.5416   -3.6402   -0.6664 H   0  0  0  0  0
    4.8865   -0.4530   -1.8011 H   0  0  0  0  0
   10.3168    0.3171    2.2704 H   0  0  0  0  0
   10.0152    1.3693    4.4931 H   0  0  0  0  0
    8.0888    2.8849    4.8836 H   0  0  0  0  0
    6.4855    3.3423    3.0839 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 27  1  0  0  0
  3 28  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  9  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  7 35  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 17  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 39  1  0  0  0
 17 18  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL365101

>  <PubChem CID>
44402704

>  <Formula>
C19H20BrNO2

>  <Molecular Weight>
374.278000

>  <IUPAC Name>


>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C)CC1CC2C(O1)C3=C(C=CC(=C3)Br)OC4=CC=CC=C24

>  <Isomeric SMILES>
CN(C)C[C@@H]1C[C@@H]2[C@H](O1)C3=C(C=CC(=C3)Br)OC4=CC=CC=C24

>  <InChI Std. ID>
InChI=1S/C19H20BrNO2/c1-21(2)11-13-10-15-14-5-3-4-6-17(14)23-18-8-7-12(20)9-16(18)19(15)22-13/h3-9,13,15,19H,10-11H2,1-2H3/t13-,15-,19-/m0/s1

>  <InChI Key>
FXHLGRYCQSRFHY-RFUYNDQBSA-N

