
 CHEMBL3659205

 57 62  0  0  0  0  0  0  0  0999 V2000
    7.4940    0.0183    1.6792 C   0  0  0  0  0
    7.3214    1.4963    1.4917 C   0  0  0  0  0
    6.1343    2.0111    0.9572 C   0  0  0  0  0
    5.9213    3.4000    0.8359 C   0  0  0  0  0
    6.9340    4.2824    1.2446 C   0  0  0  0  0
    8.1457    3.7588    1.7389 C   0  0  0  0  0
    8.3276    2.3822    1.8792 C   0  0  0  0  0
    6.7802    5.6926    1.2345 N   0  0  0  0  0
    7.8653    6.5220    1.3498 N   0  0  0  0  0
    7.3021    7.7290    1.3874 C   0  0  0  0  0
    5.9130    7.6018    1.3824 C   0  0  0  0  0
    5.5656    6.3124    1.3314 N   0  0  0  0  0
    4.7301    3.8209    0.0492 C   0  0  0  0  0
    4.8903    4.5938   -0.8920 O   0  0  0  0  0
    3.5272    3.1960    0.3070 N   0  0  0  0  0
    3.0084    2.6960    1.5674 C   0  0  0  0  0
    2.2212    3.9220    2.0597 C   0  0  0  0  0
    1.7089    4.5424    0.7391 C   0  0  0  0  0
    2.2856    3.5883   -0.3262 C   0  0  0  0  0
    1.4948    2.2640   -0.2697 C   0  0  0  0  0
    2.0063    1.6383    1.0624 C   0  0  0  0  0
    1.7905    1.3715   -1.4819 C   0  0  0  0  0
    0.9544    0.2096   -1.4076 O   0  0  0  0  0
    0.1159   -0.0063   -2.4797 C   0  0  0  0  0
    0.1071    0.8345   -3.5320 N   0  0  0  0  0
   -0.7524    0.5456   -4.5290 C   0  0  0  0  0
   -0.8038    1.3727   -5.6435 C   0  0  0  0  0
   -1.6817    1.1203   -6.6989 C   0  0  0  0  0
   -2.5250    0.0186   -6.6391 C   0  0  0  0  0
   -2.4813   -0.8235   -5.5264 C   0  0  0  0  0
   -1.6102   -0.5835   -4.4696 C   0  0  0  0  0
   -1.5940   -1.4177   -3.4132 N   0  0  0  0  0
   -0.7178   -1.1106   -2.4256 C   0  0  0  0  0
    6.8861   -0.5426    0.9626 H   0  0  0  0  0
    7.1926   -0.2637    2.6926 H   0  0  0  0  0
    8.5374   -0.2747    1.5234 H   0  0  0  0  0
    5.3769    1.3187    0.5936 H   0  0  0  0  0
    8.9520    4.4201    2.0566 H   0  0  0  0  0
    9.2624    2.0090    2.2926 H   0  0  0  0  0
    7.9194    8.6143    1.4326 H   0  0  0  0  0
    5.1489    8.3662    1.4258 H   0  0  0  0  0
    3.7444    2.3299    2.2826 H   0  0  0  0  0
    1.4088    3.6609    2.7451 H   0  0  0  0  0
    2.8856    4.6322    2.5660 H   0  0  0  0  0
    2.1196    5.5518    0.6238 H   0  0  0  0  0
    0.6169    4.6092    0.7056 H   0  0  0  0  0
    2.3910    4.0375   -1.3166 H   0  0  0  0  0
    0.4135    2.4376   -0.2154 H   0  0  0  0  0
    2.5152    0.6835    0.8841 H   0  0  0  0  0
    1.1916    1.4622    1.7719 H   0  0  0  0  0
    2.8302    1.0223   -1.4659 H   0  0  0  0  0
    1.6739    1.9569   -2.3996 H   0  0  0  0  0
   -0.1430    2.2355   -5.6897 H   0  0  0  0  0
   -1.7030    1.7833   -7.5602 H   0  0  0  0  0
   -3.2153   -0.1894   -7.4530 H   0  0  0  0  0
   -3.1402   -1.6872   -5.4791 H   0  0  0  0  0
   -0.7058   -1.7836   -1.5767 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 48  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 24 33  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 28 29  2  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 30 31  2  0  0  0
 30 56  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 33 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3659205

>  <PubChem CID>
90412183

>  <Formula>
C25H24N6O2

>  <Molecular Weight>
440.507000

>  <IUPAC Name>
[5-methyl-2-(triazol-2-yl)phenyl]-[3-(quinoxalin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=C(C=C1)N2N=CC=N2)C(=O)N3C4CCC3C(C4)COC5=NC6=CC=CC=C6N=C5

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)N2N=CC=N2)C(=O)N3C4CCC3C(C4)COC5=NC6=CC=CC=C6N=C5

>  <InChI Std. ID>
InChI=1S/C25H24N6O2/c1-16-6-8-23(31-27-10-11-28-31)19(12-16)25(32)30-18-7-9-22(30)17(13-18)15-33-24-14-26-20-4-2-3-5-21(20)29-24/h2-6,8,10-12,14,17-18,22H,7,9,13,15H2,1H3

>  <InChI Key>
AGBXAMCFFKILCD-UHFFFAOYSA-N

