
 CHEMBL363622

 47 52  0  0  0  0  0  0  0  0999 V2000
    1.3285    0.4323   -0.5960 C   0  0  0  0  0
    2.7756    0.2134   -1.0163 C   0  0  0  0  0
    2.9422   -1.2164   -1.1202 O   0  0  0  0  0
    1.7818   -1.8616   -0.5356 C   0  0  0  0  0
    1.0477   -0.7779    0.2826 C   0  0  0  0  0
    1.4778   -0.6784    1.7351 C   0  0  0  0  0
    1.9992    0.4766    2.3355 C   0  0  0  0  0
    2.3165    0.4976    3.6989 C   0  0  0  0  0
    2.1030   -0.6279    4.4910 C   0  0  0  0  0
    1.5761   -1.7807    3.9192 C   0  0  0  0  0
    1.2838   -1.8006    2.5542 C   0  0  0  0  0
    0.7354   -2.9497    2.0314 O   0  0  0  0  0
    1.6207   -3.6757    1.2691 C   0  0  0  0  0
    2.1667   -3.1883    0.0742 C   0  0  0  0  0
    3.0457   -4.0322   -0.6342 C   0  0  0  0  0
    3.3576   -5.3078   -0.1595 C   0  0  0  0  0
    2.7923   -5.7801    1.0203 C   0  0  0  0  0
    1.9164   -4.9636    1.7320 C   0  0  0  0  0
    4.5388   -6.4110   -1.1400 Br  0  0  0  0  0
    3.1590    0.8800   -2.3431 C   0  0  0  0  0
    3.0337    2.3392   -2.2565 N   0  0  0  0  0
    3.3939    3.0222   -3.3545 C   0  0  0  0  0
    2.1242    3.4884   -3.5179 C   0  0  0  0  0
    1.6854    2.7931   -2.4828 O   0  0  0  0  0
    1.7264    4.3004   -4.5294 C   0  0  0  0  0
    2.7383    4.6571   -5.4286 C   0  0  0  0  0
    4.0684    4.1685   -5.2708 C   0  0  0  0  0
    4.4056    3.3147   -4.2065 C   0  0  0  0  0
    5.0749    4.5533   -6.2178 C   0  0  0  0  0
    5.8856    4.8641   -6.9866 N   0  0  0  0  0
    0.6759    0.3793   -1.4783 H   0  0  0  0  0
    1.1496    1.4038   -0.1291 H   0  0  0  0  0
    3.4585    0.5572   -0.2303 H   0  0  0  0  0
    1.1346   -2.1076   -1.3910 H   0  0  0  0  0
   -0.0330   -0.9739    0.2930 H   0  0  0  0  0
    2.1704    1.3878    1.7696 H   0  0  0  0  0
    2.7241    1.4024    4.1441 H   0  0  0  0  0
    2.3424   -0.6038    5.5505 H   0  0  0  0  0
    1.3973   -2.6613    4.5287 H   0  0  0  0  0
    3.4814   -3.6857   -1.5700 H   0  0  0  0  0
    3.0227   -6.7751    1.3905 H   0  0  0  0  0
    1.4667   -5.3246    2.6533 H   0  0  0  0  0
    2.5514    0.4673   -3.1607 H   0  0  0  0  0
    4.1984    0.6086   -2.5730 H   0  0  0  0  0
    0.7037    4.6341   -4.6401 H   0  0  0  0  0
    2.4972    5.3107   -6.2666 H   0  0  0  0  0
    5.4073    2.9285   -4.0643 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 20  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 28  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 25 26  2  0  0  0
 25 45  1  0  0  0
 26 27  1  0  0  0
 26 46  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 47  1  0  0  0
 29 30  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL363622

>  <PubChem CID>
44402413

>  <Formula>
C24H17BrN2O3

>  <Molecular Weight>
461.315000

>  <IUPAC Name>


>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C(OC2C1C3=CC=CC=C3OC4=C2C=C(C=C4)Br)CN5C6=C(O5)C=CC(=C6)C#N

>  <Isomeric SMILES>
C1[C@H](O[C@H]2[C@@H]1C3=CC=CC=C3OC4=C2C=C(C=C4)Br)CN5C6=C(O5)C=CC(=C6)C#N

>  <InChI Std. ID>
InChI=1S/C24H17BrN2O3/c25-15-6-8-22-19(10-15)24-18(17-3-1-2-4-21(17)29-22)11-16(28-24)13-27-20-9-14(12-26)5-7-23(20)30-27/h1-10,16,18,24H,11,13H2/t16-,18-,24-/m0/s1

>  <InChI Key>
MHJXLVTYMLXXNI-KEWLPNKHSA-N

