
 CHEMBL181251

 57 60  0  0  0  0  0  0  0  0999 V2000
    6.3503    6.0856    2.3728 C   0  0  0  0  0
    5.1194    5.7278    3.0841 N   0  0  0  0  0
    3.9210    6.3378    2.4977 C   0  0  0  0  0
    4.9446    4.3130    3.1344 C   0  0  0  0  0
    5.3968    3.5729    2.1026 N   0  0  0  0  0
    5.2184    2.2516    2.1521 C   0  0  0  0  0
    4.6434    1.6093    3.1704 N   0  0  0  0  0
    4.1775    2.3402    4.1886 C   0  0  0  0  0
    3.5423    1.6890    5.2406 C   0  0  0  0  0
    3.0240    2.3833    6.3380 C   0  0  0  0  0
    3.1510    3.7634    6.4005 C   0  0  0  0  0
    3.7912    4.4353    5.3620 C   0  0  0  0  0
    4.2968    3.7306    4.2382 C   0  0  0  0  0
    5.6265    1.4485    1.1090 N   0  0  0  0  0
    6.5228    1.9601    0.0847 C   0  0  0  0  0
    7.9623    2.1172    0.5880 C   0  0  0  0  0
    8.6519    0.7716    0.7879 C   0  0  0  0  0
    8.6005   -0.0185   -0.4428 N   0  0  0  0  0
    7.2500   -0.2589   -0.9484 C   0  0  0  0  0
    6.4728    1.0388   -1.1428 C   0  0  0  0  0
    9.6325   -0.8129   -0.9547 C   0  0  0  0  0
    9.4504   -1.6441   -1.8448 O   0  0  0  0  0
   11.0153   -0.7365   -0.4123 C   0  0  0  0  0
   11.7563    0.4560   -0.3174 C   0  0  0  0  0
   13.0470    0.4039    0.2280 C   0  0  0  0  0
   13.6213   -0.8247    0.5703 C   0  0  0  0  0
   12.9242   -2.0132    0.3887 C   0  0  0  0  0
   11.6182   -1.9666   -0.0928 C   0  0  0  0  0
   15.3844   -0.8754    1.2569 Br  0  0  0  0  0
   11.1612    1.5898   -0.7988 O   0  0  0  0  0
   11.9239    2.7812   -0.8730 C   0  0  0  0  0
   11.2108    3.7118   -1.5428 F   0  0  0  0  0
   12.1772    3.2537    0.3656 F   0  0  0  0  0
   13.0866    2.5877   -1.5285 F   0  0  0  0  0
    7.2193    5.5754    2.8054 H   0  0  0  0  0
    6.5304    7.1614    2.4770 H   0  0  0  0  0
    6.2957    5.8599    1.3011 H   0  0  0  0  0
    4.0736    7.4160    2.3761 H   0  0  0  0  0
    3.0497    6.2143    3.1489 H   0  0  0  0  0
    3.6875    5.9190    1.5118 H   0  0  0  0  0
    3.4430    0.6066    5.2034 H   0  0  0  0  0
    2.5277    1.8406    7.1382 H   0  0  0  0  0
    2.7571    4.3151    7.2496 H   0  0  0  0  0
    3.9029    5.5160    5.4179 H   0  0  0  0  0
    5.7079    0.4920    1.4254 H   0  0  0  0  0
    6.1547    2.9410   -0.2473 H   0  0  0  0  0
    7.9974    2.6934    1.5174 H   0  0  0  0  0
    8.5245    2.6921   -0.1592 H   0  0  0  0  0
    9.6718    0.9254    1.1383 H   0  0  0  0  0
    8.1482    0.1905    1.5697 H   0  0  0  0  0
    7.2748   -0.8022   -1.8986 H   0  0  0  0  0
    6.7446   -0.9094   -0.2246 H   0  0  0  0  0
    6.9077    1.5757   -1.9954 H   0  0  0  0  0
    5.4340    0.8060   -1.4104 H   0  0  0  0  0
   13.6418    1.2999    0.3786 H   0  0  0  0  0
   13.3831   -2.9735    0.6123 H   0  0  0  0  0
   11.0695   -2.8951   -0.2434 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 30  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
 30 31  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL181251

>  <PubChem CID>
44390748

>  <Formula>
C23H23BrF3N5O2

>  <Molecular Weight>
538.369000

>  <IUPAC Name>
[4-bromo-2-(trifluoromethoxy)phenyl]-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]piperidin-1-yl]methanone

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(C)C1=NC(=NC2=CC=CC=C21)NC3CCN(CC3)C(=O)C4=C(C=C(C=C4)Br)OC(F)(F)F

>  <Isomeric SMILES>
CN(C)C1=NC(=NC2=CC=CC=C21)NC3CCN(CC3)C(=O)C4=C(C=C(C=C4)Br)OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H23BrF3N5O2/c1-31(2)20-16-5-3-4-6-18(16)29-22(30-20)28-15-9-11-32(12-10-15)21(33)17-8-7-14(24)13-19(17)34-23(25,26)27/h3-8,13,15H,9-12H2,1-2H3,(H,28,29,30)

>  <InChI Key>
AHAIAGUVLZQAPM-UHFFFAOYSA-N

