
 CHEMBL3663509

 47 51  0  0  0  0  0  0  0  0999 V2000
   -1.5993   -0.6593   -1.0195 C   0  0  0  0  0
   -1.3653    0.8668   -0.9519 C   0  0  0  0  0
   -0.0259    0.9696   -0.2012 C   0  0  0  0  0
    1.1010    0.4953   -1.1616 C   0  0  0  0  0
    0.8664   -1.0471   -1.1837 C   0  0  0  0  0
   -0.3739   -1.2210   -0.2831 C   0  0  0  0  0
   -0.1360   -0.1761    0.6879 N   0  0  0  0  0
   -0.1009   -0.1241    2.0562 C   0  0  0  0  0
    0.2003    0.8948    2.6708 O   0  0  0  0  0
   -0.3342   -1.3668    2.8364 C   0  0  0  0  0
    0.4868   -2.4731    2.5485 C   0  0  0  0  0
    0.4524   -3.6220    3.3410 C   0  0  0  0  0
   -0.3586   -3.6612    4.4689 C   0  0  0  0  0
   -1.1421   -2.5558    4.7994 C   0  0  0  0  0
   -1.1538   -1.4083    3.9786 C   0  0  0  0  0
   -2.0163   -0.3432    4.3489 N   0  0  0  0  0
   -2.5088   -0.2450    5.6237 N   0  0  0  0  0
   -3.2492    0.8619    5.5566 C   0  0  0  0  0
   -3.2771    1.3320    4.2437 C   0  0  0  0  0
   -2.5451    0.5393    3.4587 N   0  0  0  0  0
    2.4344    0.7748   -0.6071 N   0  0  0  0  0
    2.8843    2.0956   -0.8123 C   0  0  0  0  0
    4.0834    2.4775   -0.2128 C   0  0  0  0  0
    4.5809    3.7632   -0.4194 C   0  0  0  0  0
    3.8753    4.6375   -1.2320 C   0  0  0  0  0
    2.7017    4.1809   -1.8028 C   0  0  0  0  0
    2.1995    2.9388   -1.6132 N   0  0  0  0  0
   -1.6838   -1.0272   -2.0467 H   0  0  0  0  0
   -2.5211   -0.9145   -0.4843 H   0  0  0  0  0
   -2.1713    1.3337   -0.3746 H   0  0  0  0  0
   -1.3381    1.3294   -1.9432 H   0  0  0  0  0
    0.1411    1.9254    0.3000 H   0  0  0  0  0
    0.9966    0.8907   -2.1797 H   0  0  0  0  0
    1.7264   -1.5866   -0.7690 H   0  0  0  0  0
    0.6933   -1.4165   -2.2002 H   0  0  0  0  0
   -0.5181   -2.2293    0.1032 H   0  0  0  0  0
    1.1924   -2.4335    1.7222 H   0  0  0  0  0
    1.0831   -4.4726    3.0949 H   0  0  0  0  0
   -0.3751   -4.5458    5.1013 H   0  0  0  0  0
   -1.7641   -2.6098    5.6927 H   0  0  0  0  0
   -3.7300    1.2476    6.4448 H   0  0  0  0  0
   -3.7928    2.1854    3.8268 H   0  0  0  0  0
    2.4444    0.5945    0.3971 H   0  0  0  0  0
    4.6329    1.7777    0.4080 H   0  0  0  0  0
    5.5117    4.0714    0.0464 H   0  0  0  0  0
    4.2315    5.6439   -1.4196 H   0  0  0  0  0
    2.1128    4.8210   -2.4534 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3663509

>  <PubChem CID>
90412928

>  <Formula>
C20H20N6O

>  <Molecular Weight>
360.421000

>  <IUPAC Name>
[3-(pyridin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC2C(CC1N2C(=O)C3=CC=CC=C3N4N=CC=N4)NC5=CC=CC=N5

>  <Isomeric SMILES>
C1CC2C(CC1N2C(=O)C3=CC=CC=C3N4N=CC=N4)NC5=CC=CC=N5

>  <InChI Std. ID>
InChI=1S/C20H20N6O/c27-20(15-5-1-2-6-17(15)26-22-11-12-23-26)25-14-8-9-18(25)16(13-14)24-19-7-3-4-10-21-19/h1-7,10-12,14,16,18H,8-9,13H2,(H,21,24)

>  <InChI Key>
AYASHCNJGVARKM-UHFFFAOYSA-N

