
 CHEMBL36634

 56 60  0  0  0  0  0  0  0  0999 V2000
    3.9700   -0.9227    1.9306 C   0  0  0  0  0
    2.6698   -0.5695    1.2208 C   0  0  0  0  0
    2.8121    0.6249    0.3087 C   0  0  0  0  0
    2.0949    1.8030    0.5652 C   0  0  0  0  0
    2.2378    2.9285   -0.2593 C   0  0  0  0  0
    3.0856    2.8570   -1.3718 C   0  0  0  0  0
    3.7829    1.6812   -1.6508 C   0  0  0  0  0
    3.6490    0.5735   -0.8139 C   0  0  0  0  0
    1.5092    4.1262    0.0217 N   0  0  0  0  0
    2.1448    5.3526    0.1875 C   0  0  0  0  0
    1.5060    6.4777    0.2989 N   0  0  0  0  0
    0.1108    6.4642    0.3322 C   0  0  0  0  0
   -0.5698    7.6750    0.4864 C   0  0  0  0  0
   -1.9640    7.7049    0.5687 C   0  0  0  0  0
   -2.6928    6.5185    0.4944 C   0  0  0  0  0
   -2.0239    5.3048    0.3401 C   0  0  0  0  0
   -0.6253    5.2863    0.2652 C   0  0  0  0  0
    0.1134    4.0227    0.1019 C   0  0  0  0  0
   -0.5356    2.9802    0.0211 O   0  0  0  0  0
    3.6726    5.4013    0.2875 C   0  0  0  0  0
    4.2009    6.4979    1.2378 C   0  0  0  0  0
    3.7354    6.2497    2.6807 C   0  0  0  0  0
    5.7124    6.6112    1.2037 C   0  0  0  0  0
    6.6292    5.6069    0.9503 C   0  0  0  0  0
    7.8895    6.1310    1.0483 N   0  0  0  0  0
    7.8270    7.4628    1.3821 C   0  0  0  0  0
    6.4757    7.7962    1.4829 C   0  0  0  0  0
    6.1349    9.1206    1.8305 C   0  0  0  0  0
    7.1560   10.0475    2.0612 C   0  0  0  0  0
    8.4968    9.6886    1.9514 C   0  0  0  0  0
    8.8580    8.3831    1.6067 C   0  0  0  0  0
    6.7043   11.8232    2.5389 Br  0  0  0  0  0
    3.8111   -1.7633    2.6132 H   0  0  0  0  0
    4.3450   -0.0750    2.5152 H   0  0  0  0  0
    4.7513   -1.2127    1.2207 H   0  0  0  0  0
    1.8992   -0.3754    1.9760 H   0  0  0  0  0
    2.3187   -1.4255    0.6334 H   0  0  0  0  0
    1.4297    1.8480    1.4249 H   0  0  0  0  0
    3.1807    3.6986   -2.0541 H   0  0  0  0  0
    4.4229    1.6232   -2.5270 H   0  0  0  0  0
    4.1947   -0.3384   -1.0494 H   0  0  0  0  0
   -0.0034    8.6016    0.5530 H   0  0  0  0  0
   -2.4793    8.6537    0.6946 H   0  0  0  0  0
   -3.7776    6.5384    0.5584 H   0  0  0  0  0
   -2.5899    4.3774    0.2801 H   0  0  0  0  0
    4.0550    5.5825   -0.7250 H   0  0  0  0  0
    4.0603    4.4357    0.6262 H   0  0  0  0  0
    3.7932    7.4651    0.9131 H   0  0  0  0  0
    4.0966    5.2843    3.0542 H   0  0  0  0  0
    2.6437    6.2556    2.7621 H   0  0  0  0  0
    4.1140    7.0269    3.3553 H   0  0  0  0  0
    6.4953    4.5595    0.7144 H   0  0  0  0  0
    8.7472    5.6139    0.9142 H   0  0  0  0  0
    5.0927    9.4077    1.9233 H   0  0  0  0  0
    9.2788   10.4214    2.1362 H   0  0  0  0  0
    9.9018    8.0987    1.5241 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
 10 11  2  0  0  0
 10 20  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 27  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 55  1  0  0  0
 31 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL36634

>  <PubChem CID>
14843042

>  <Formula>
C27H24BrN3O

>  <Molecular Weight>
486.413000

>  <IUPAC Name>
2-[2-(5-bromo-1H-indol-3-yl)propyl]-3-(3-ethylphenyl)quinazolin-4-one

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC1=CC(=CC=C1)N2C(=NC3=CC=CC=C3C2=O)CC(C)C4=CNC5=C4C=C(C=C5)Br

>  <Isomeric SMILES>
CCC1=CC(=CC=C1)N2C(=NC3=CC=CC=C3C2=O)CC(C)C4=CNC5=C4C=C(C=C5)Br

>  <InChI Std. ID>
InChI=1S/C27H24BrN3O/c1-3-18-7-6-8-20(14-18)31-26(30-25-10-5-4-9-21(25)27(31)32)13-17(2)23-16-29-24-12-11-19(28)15-22(23)24/h4-12,14-17,29H,3,13H2,1-2H3

>  <InChI Key>
CFYXMCWBLUMMPL-UHFFFAOYSA-N

