
 CHEMBL387319

 50 54  0  0  0  0  0  0  0  0999 V2000
   -2.5491    0.4802    0.2765 C   0  0  0  0  0
   -1.3326    1.3290   -0.0545 C   0  0  0  0  0
   -0.0352    0.6442    0.4004 C   0  0  0  0  0
    1.1618    1.5753    0.0619 C   0  0  0  0  0
    2.4617    0.9564    0.4209 N   0  0  0  0  0
    2.5942   -0.3893   -0.1627 C   0  0  0  0  0
    1.3892   -1.2850    0.1972 C   0  0  0  0  0
    0.0896   -0.7107   -0.2117 N   0  0  0  0  0
   -1.0605   -1.5777    0.1575 C   0  0  0  0  0
   -2.3852   -0.9218   -0.2912 C   0  0  0  0  0
   -0.9916   -3.0049   -0.4491 C   0  0  0  0  0
   -2.1069   -3.8028   -0.0534 O   0  0  0  0  0
    3.5740    1.7973    0.5574 C   0  0  0  0  0
    3.4136    3.0878    0.3648 N   0  0  0  0  0
    4.4940    3.9068    0.4908 C   0  0  0  0  0
    4.5725    5.2098    0.3255 N   0  0  0  0  0
    5.8940    5.4892    0.5641 C   0  0  0  0  0
    6.6549    4.4293    0.8565 N   0  0  0  0  0
    5.7509    3.4180    0.8298 N   0  0  0  0  0
    5.9674    2.0484    1.0679 C   0  0  0  0  0
    4.9185    1.2195    0.9451 C   0  0  0  0  0
    7.2477    1.6319    1.4205 N   0  0  0  0  0
    6.4423    6.8767    0.4953 C   0  0  0  0  0
    5.7179    8.0144    0.1892 C   0  0  0  0  0
    6.6216    9.1036    0.2406 C   0  0  0  0  0
    7.8424    8.5684    0.5748 C   0  0  0  0  0
    7.7469    7.2234    0.7287 O   0  0  0  0  0
   -2.6770    0.4247    1.3643 H   0  0  0  0  0
   -3.4535    0.9458   -0.1305 H   0  0  0  0  0
   -1.4342    2.3063    0.4323 H   0  0  0  0  0
   -1.3015    1.5142   -1.1362 H   0  0  0  0  0
   -0.0658    0.5313    1.4945 H   0  0  0  0  0
    1.1659    1.8222   -1.0078 H   0  0  0  0  0
    1.0227    2.5088    0.6214 H   0  0  0  0  0
    2.6848   -0.3028   -1.2528 H   0  0  0  0  0
    3.4914   -0.9003    0.1963 H   0  0  0  0  0
    1.5572   -2.2404   -0.3095 H   0  0  0  0  0
    1.3939   -1.4767    1.2786 H   0  0  0  0  0
   -1.1003   -1.6850    1.2511 H   0  0  0  0  0
   -2.4235   -0.8750   -1.3877 H   0  0  0  0  0
   -3.2412   -1.5273    0.0294 H   0  0  0  0  0
   -0.0973   -3.5428   -0.1237 H   0  0  0  0  0
   -0.9810   -2.9618   -1.5435 H   0  0  0  0  0
   -2.0813   -3.8825    0.9153 H   0  0  0  0  0
    5.0026    0.1665    1.1612 H   0  0  0  0  0
    7.5015    0.7116    1.0745 H   0  0  0  0  0
    7.9480    2.3488    1.2054 H   0  0  0  0  0
    4.6613    8.0423   -0.0414 H   0  0  0  0  0
    6.4094   10.1475    0.0583 H   0  0  0  0  0
    8.8266    8.9863    0.7341 H   0  0  0  0  0
  1 10  1  0  0  0
  1  2  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  8  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 39  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 44  1  0  0  0
 13 21  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL387319

>  <PubChem CID>
11383086

>  <Formula>
C18H23N7O2

>  <Molecular Weight>
369.429000

>  <IUPAC Name>
[(6R,9aS)-2-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]methanol

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC2CN(CCN2C(C1)CO)C3=NC4=NC(=NN4C(=C3)N)C5=CC=CO5

>  <Isomeric SMILES>
C1C[C@H]2CN(CCN2[C@H](C1)CO)C3=NC4=NC(=NN4C(=C3)N)C5=CC=CO5

>  <InChI Std. ID>
InChI=1S/C18H23N7O2/c19-15-9-16(20-18-21-17(22-25(15)18)14-5-2-8-27-14)23-6-7-24-12(10-23)3-1-4-13(24)11-26/h2,5,8-9,12-13,26H,1,3-4,6-7,10-11,19H2/t12-,13+/m0/s1

>  <InChI Key>
AJJBVAFBIRUTBT-QWHCGFSZSA-N

