
 CHEMBL354419

 46 50  0  0  0  0  0  0  0  0999 V2000
   -2.4558    0.3696    2.0126 C   0  0  0  0  0
   -1.8905   -0.7046    1.0971 C   0  0  0  0  0
   -1.6686   -0.1454   -0.2518 N   0  0  0  0  0
   -0.6493    0.9197   -0.2360 C   0  0  0  0  0
   -1.1017    2.0841    0.6340 C   0  0  0  0  0
   -1.5386    1.5693    1.9859 C   0  0  0  0  0
   -1.2605    2.1802    3.0196 O   0  0  0  0  0
   -2.7666   -0.0642   -1.1203 C   0  0  0  0  0
   -3.7246   -1.0896   -1.1746 C   0  0  0  0  0
   -4.8513   -1.0140   -1.9982 C   0  0  0  0  0
   -5.0415    0.0898   -2.8220 C   0  0  0  0  0
   -4.0862    1.1106   -2.8629 C   0  0  0  0  0
   -2.9650    1.0084   -2.0111 C   0  0  0  0  0
   -4.2442    2.3118   -3.7320 C   0  0  0  0  0
   -4.8448    2.1894   -4.9378 C   0  0  0  0  0
   -5.0145    3.3422   -5.7290 C   0  0  0  0  0
   -5.5945    3.5922   -6.8800 N   0  0  0  0  0
   -5.4275    4.9585   -7.0222 C   0  0  0  0  0
   -4.7632    5.5564   -6.0182 N   0  0  0  0  0
   -4.5046    4.4989   -5.2205 N   0  0  0  0  0
   -3.8481    4.5828   -3.9834 C   0  0  0  0  0
   -3.7302    3.5131   -3.2439 N   0  0  0  0  0
   -3.3607    5.7989   -3.5760 N   0  0  0  0  0
   -5.9721    5.7047   -8.1956 C   0  0  0  0  0
   -6.6630    5.1405   -9.2526 C   0  0  0  0  0
   -7.0029    6.1968  -10.1319 C   0  0  0  0  0
   -6.5013    7.3417   -9.5609 C   0  0  0  0  0
   -5.8747    7.0564   -8.3908 O   0  0  0  0  0
   -3.4530    0.6913    1.6944 H   0  0  0  0  0
   -2.5233   -0.0102    3.0371 H   0  0  0  0  0
   -2.5308   -1.5905    1.1068 H   0  0  0  0  0
   -0.9237   -1.0471    1.4903 H   0  0  0  0  0
    0.2738    0.4989    0.1855 H   0  0  0  0  0
   -0.3735    1.2483   -1.2438 H   0  0  0  0  0
   -0.2758    2.7904    0.7677 H   0  0  0  0  0
   -1.9461    2.6236    0.1939 H   0  0  0  0  0
   -3.6078   -1.9934   -0.5845 H   0  0  0  0  0
   -5.5793   -1.8212   -1.9923 H   0  0  0  0  0
   -5.9446    0.1349   -3.4244 H   0  0  0  0  0
   -2.2473    1.8222   -2.0558 H   0  0  0  0  0
   -5.2127    1.2486   -5.3280 H   0  0  0  0  0
   -3.2312    5.8927   -2.5763 H   0  0  0  0  0
   -3.7606    6.6092   -4.0451 H   0  0  0  0  0
   -6.8905    4.0890   -9.3651 H   0  0  0  0  0
   -7.5463    6.1315  -11.0640 H   0  0  0  0  0
   -6.5053    8.3849   -9.8451 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3  8  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 35  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 40  1  0  0  0
 14 22  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 24  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 26 27  2  0  0  0
 26 45  1  0  0  0
 27 28  1  0  0  0
 27 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL354419

>  <PubChem CID>
23570252

>  <Formula>
C20H18N6O2

>  <Molecular Weight>
374.404000

>  <IUPAC Name>
1-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperidin-4-one

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCC1=O)C2=CC=CC(=C2)C3=CC4=NC(=NN4C(=N3)N)C5=CC=CO5

>  <Isomeric SMILES>
C1CN(CCC1=O)C2=CC=CC(=C2)C3=CC4=NC(=NN4C(=N3)N)C5=CC=CO5

>  <InChI Std. ID>
InChI=1S/C20H18N6O2/c21-20-22-16(12-18-23-19(24-26(18)20)17-5-2-10-28-17)13-3-1-4-14(11-13)25-8-6-15(27)7-9-25/h1-5,10-12H,6-9H2,(H2,21,22)

>  <InChI Key>
AHQGDBSNVPNSCB-UHFFFAOYSA-N

