
 CHEMBL3691815

 55 59  0  0  0  0  0  0  0  0999 V2000
    4.3245    1.2099    3.6596 C   0  0  0  0  0
    3.8657    2.2462    2.8024 O   0  0  0  0  0
    4.7974    2.8264    1.9888 C   0  0  0  0  0
    4.3819    4.0131    1.3795 C   0  0  0  0  0
    5.2132    4.7590    0.5100 C   0  0  0  0  0
    6.4921    4.2307    0.2411 C   0  0  0  0  0
    6.8985    3.0183    0.8283 C   0  0  0  0  0
    6.0656    2.3325    1.7143 C   0  0  0  0  0
    7.3804    4.8150   -0.7941 C   0  0  0  0  0
    6.9177    4.9991   -1.9165 O   0  0  0  0  0
    8.7083    5.0546   -0.4920 N   0  0  0  0  0
    9.5970    5.6574   -1.4776 C   0  0  0  0  0
   10.8842    5.8548   -0.6574 C   0  0  0  0  0
   10.2950    6.2704    0.6934 C   0  0  0  0  0
    9.4239    5.0088    0.7948 C   0  0  0  0  0
   10.5102    3.8977    0.7285 C   0  0  0  0  0
   11.4904    4.4739   -0.3266 C   0  0  0  0  0
   11.2009    3.8435    1.9803 O   0  0  0  0  0
   10.9622    2.7475    2.7743 C   0  0  0  0  0
   10.4530    1.6158    2.2504 N   0  0  0  0  0
   10.3432    0.5541    3.0869 C   0  0  0  0  0
   10.7065    0.5747    4.4282 C   0  0  0  0  0
   11.2140    1.7725    4.9392 C   0  0  0  0  0
   11.3566    2.8708    4.0975 C   0  0  0  0  0
   10.5442   -0.6366    5.2941 C   0  0  0  0  0
   11.6600   -0.9129    6.0241 F   0  0  0  0  0
    9.5345   -0.4944    6.1962 F   0  0  0  0  0
   10.2644   -1.7719    4.5969 F   0  0  0  0  0
    4.7054    6.0370   -0.0201 C   0  0  0  0  0
    3.3667    6.1402   -0.1884 N   0  0  0  0  0
    2.8863    7.3465   -0.5390 C   0  0  0  0  0
    3.6815    8.4493   -0.7226 C   0  0  0  0  0
    5.0261    8.2478   -0.5165 C   0  0  0  0  0
    5.5610    7.0695   -0.1391 N   0  0  0  0  0
    3.4846    0.9054    4.2916 H   0  0  0  0  0
    5.1244    1.5700    4.3151 H   0  0  0  0  0
    4.6443    0.3329    3.0878 H   0  0  0  0  0
    3.3770    4.3757    1.5991 H   0  0  0  0  0
    7.8579    2.5780    0.5713 H   0  0  0  0  0
    6.4259    1.4026    2.1397 H   0  0  0  0  0
    9.1703    6.6123   -1.8032 H   0  0  0  0  0
    9.7178    4.9945   -2.3395 H   0  0  0  0  0
   11.5950    6.5501   -1.1075 H   0  0  0  0  0
    9.7073    7.1925    0.6333 H   0  0  0  0  0
   11.0419    6.3636    1.4884 H   0  0  0  0  0
    8.7772    4.9770    1.6732 H   0  0  0  0  0
   10.1209    2.9358    0.3807 H   0  0  0  0  0
   12.5040    4.5759    0.0773 H   0  0  0  0  0
   11.5371    3.8402   -1.2190 H   0  0  0  0  0
    9.9475   -0.3471    2.6220 H   0  0  0  0  0
   11.5109    1.8488    5.9837 H   0  0  0  0  0
   11.7715    3.8041    4.4625 H   0  0  0  0  0
    1.8085    7.3990   -0.6641 H   0  0  0  0  0
    3.2759    9.4102   -1.0059 H   0  0  0  0  0
    5.7370    9.0582   -0.6446 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  3  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 29  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 47  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 52  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 53  1  0  0  0
 32 33  1  0  0  0
 32 54  1  0  0  0
 33 34  2  0  0  0
 33 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3691815

>  <PubChem CID>
86271788

>  <Formula>
C24H21F3N4O3

>  <Molecular Weight>
470.452000

>  <IUPAC Name>
(4-methoxy-2-pyrimidin-2-ylphenyl)-[5-[5-(trifluoromethyl)pyridin-2-yl]oxy-3-azabicyclo[2.2.1]heptan-3-yl]methanone

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC(=C(C=C1)C(=O)N2CC3CC2C(C3)OC4=NC=C(C=C4)C(F)(F)F)C5=NC=CC=N5

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)C(=O)N2CC3CC2C(C3)OC4=NC=C(C=C4)C(F)(F)F)C5=NC=CC=N5

>  <InChI Std. ID>
InChI=1S/C24H21F3N4O3/c1-33-16-4-5-17(18(11-16)22-28-7-2-8-29-22)23(32)31-13-14-9-19(31)20(10-14)34-21-6-3-15(12-30-21)24(25,26)27/h2-8,11-12,14,19-20H,9-10,13H2,1H3

>  <InChI Key>
DSTQNGFYZOHDRW-UHFFFAOYSA-N

