
 CHEMBL3663520

 49 53  0  0  0  0  0  0  0  0999 V2000
    7.4482   -2.8923    3.1984 C   0  0  0  0  0
    6.6983   -1.8679    2.4023 C   0  0  0  0  0
    5.6783   -2.3103    1.6340 N   0  0  0  0  0
    4.9789   -1.4000    0.8831 C   0  0  0  0  0
    5.2561   -0.0400    0.9210 C   0  0  0  0  0
    6.3355    0.3925    1.7072 C   0  0  0  0  0
    7.0602   -0.5295    2.4581 C   0  0  0  0  0
    4.4739    0.9172    0.2449 N   0  0  0  0  0
    4.9460    2.1813    0.0174 N   0  0  0  0  0
    3.9021    2.7730   -0.5647 C   0  0  0  0  0
    2.8100    1.9039   -0.5702 C   0  0  0  0  0
    3.1478    0.7416   -0.0067 N   0  0  0  0  0
    4.1383   -2.0416   -0.1869 C   0  0  0  0  0
    4.1574   -1.5850   -1.3300 O   0  0  0  0  0
    3.5059   -3.2289    0.1226 N   0  0  0  0  0
    2.9249   -3.6345    1.3853 C   0  0  0  0  0
    1.4459   -3.2632    1.1554 C   0  0  0  0  0
    1.2732   -3.4834   -0.3669 C   0  0  0  0  0
    2.6660   -3.9849   -0.7884 C   0  0  0  0  0
    2.8460   -5.4275   -0.2324 C   0  0  0  0  0
    3.0594   -5.1608    1.2883 C   0  0  0  0  0
    4.0467   -6.0937   -0.7502 N   0  0  0  0  0
    3.9184   -6.7295   -1.9897 C   0  0  0  0  0
    2.7584   -6.6688   -2.6777 N   0  0  0  0  0
    2.6870   -7.3516   -3.8479 C   0  0  0  0  0
    3.7202   -8.1140   -4.3583 C   0  0  0  0  0
    4.9042   -8.1828   -3.6496 C   0  0  0  0  0
    5.0062   -7.4758   -2.4522 C   0  0  0  0  0
    3.5785   -8.7800   -5.5107 F   0  0  0  0  0
    7.1558   -3.9042    2.8999 H   0  0  0  0  0
    7.2342   -2.7712    4.2640 H   0  0  0  0  0
    8.5255   -2.7910    3.0321 H   0  0  0  0  0
    6.6041    1.4463    1.7635 H   0  0  0  0  0
    7.8896   -0.2003    3.0767 H   0  0  0  0  0
    3.9844    3.7885   -0.9272 H   0  0  0  0  0
    1.8043    2.0610   -0.9349 H   0  0  0  0  0
    3.3504   -3.1891    2.2850 H   0  0  0  0  0
    0.7571   -3.8767    1.7460 H   0  0  0  0  0
    1.2641   -2.2100    1.3986 H   0  0  0  0  0
    1.0387   -2.5283   -0.8503 H   0  0  0  0  0
    0.4737   -4.1934   -0.6003 H   0  0  0  0  0
    2.9010   -3.8410   -1.8452 H   0  0  0  0  0
    1.9555   -6.0520   -0.3747 H   0  0  0  0  0
    4.0579   -5.4768    1.6159 H   0  0  0  0  0
    2.3206   -5.6856    1.9023 H   0  0  0  0  0
    4.8456   -5.4608   -0.7627 H   0  0  0  0  0
    1.7453   -7.2731   -4.3804 H   0  0  0  0  0
    5.7279   -8.7846   -4.0158 H   0  0  0  0  0
    5.9171   -7.5319   -1.8643 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  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 33  1  0  0  0
  7 34  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 35  1  0  0  0
 11 12  2  0  0  0
 11 36  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 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3663520

>  <PubChem CID>
90413396

>  <Formula>
C20H20FN7O

>  <Molecular Weight>
393.426000

>  <IUPAC Name>
[3-[(5-fluoropyridin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(triazol-2-yl)pyridin-2-yl]methanone

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC(=C(C=C1)N2N=CC=N2)C(=O)N3C4CCC3C(C4)NC5=NC=C(C=C5)F

>  <Isomeric SMILES>
CC1=NC(=C(C=C1)N2N=CC=N2)C(=O)N3C4CCC3C(C4)NC5=NC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C20H20FN7O/c1-12-2-5-17(28-23-8-9-24-28)19(25-12)20(29)27-14-4-6-16(27)15(10-14)26-18-7-3-13(21)11-22-18/h2-3,5,7-9,11,14-16H,4,6,10H2,1H3,(H,22,26)

>  <InChI Key>
BUAUJEIAVYPDGR-UHFFFAOYSA-N

