
 CHEMBL511355

 46 48  0  0  0  0  0  0  0  0999 V2000
    1.9005    0.4621    0.7167 C   0  0  0  0  0
    2.3752    0.8238   -0.6926 C   0  0  0  0  0
    3.1296   -0.3320   -1.3591 C   0  0  0  0  0
    1.1553    1.1732   -1.5590 C   0  0  0  0  0
    3.1547    2.0447   -0.6631 O   0  0  0  0  0
    4.3897    2.0955   -0.1045 C   0  0  0  0  0
    4.9617    1.1404    0.4028 O   0  0  0  0  0
    4.9435    3.3641   -0.1956 N   0  0  0  0  0
    4.3064    4.4474   -0.9394 C   0  0  0  0  0
    4.5434    5.8027   -0.2736 C   0  0  0  0  0
    5.9844    5.9841    0.1383 C   0  0  0  0  0
    6.7874    4.9108    0.2712 C   0  0  0  0  0
    6.3637    3.4856    0.0729 C   0  0  0  0  0
    6.3796    7.3384    0.3556 C   0  0  0  0  0
    7.6300    7.8281    0.6463 C   0  0  0  0  0
    7.4578    9.1902    0.7522 N   0  0  0  0  0
    6.1535    9.4961    0.5360 N   0  0  0  0  0
    5.4923    8.3721    0.2955 N   0  0  0  0  0
    8.4261   10.1883    1.0331 C   0  0  0  0  0
    9.7710    9.8510    1.2417 C   0  0  0  0  0
   10.7080   10.8511    1.5152 C   0  0  0  0  0
   10.3115   12.1855    1.5824 C   0  0  0  0  0
    8.9764   12.5269    1.3764 C   0  0  0  0  0
    8.0335   11.5339    1.1020 C   0  0  0  0  0
    1.3781    1.3074    1.1794 H   0  0  0  0  0
    2.7400    0.2182    1.3752 H   0  0  0  0  0
    1.2227   -0.3978    0.7013 H   0  0  0  0  0
    3.9121   -0.7372   -0.7103 H   0  0  0  0  0
    3.6193    0.0007   -2.2809 H   0  0  0  0  0
    2.4554   -1.1611   -1.6003 H   0  0  0  0  0
    0.6065    2.0233   -1.1369 H   0  0  0  0  0
    0.4657    0.3282   -1.6546 H   0  0  0  0  0
    1.4699    1.4795   -2.5639 H   0  0  0  0  0
    3.2277    4.2884   -1.0343 H   0  0  0  0  0
    4.7246    4.4348   -1.9539 H   0  0  0  0  0
    3.9125    5.8845    0.6214 H   0  0  0  0  0
    4.2205    6.5792   -0.9775 H   0  0  0  0  0
    7.8273    5.0340    0.5602 H   0  0  0  0  0
    6.9042    3.0594   -0.7805 H   0  0  0  0  0
    6.6207    2.8980    0.9609 H   0  0  0  0  0
    8.5832    7.3453    0.7789 H   0  0  0  0  0
   10.1252    8.8258    1.1984 H   0  0  0  0  0
   11.7510   10.5884    1.6762 H   0  0  0  0  0
   11.0436   12.9604    1.7958 H   0  0  0  0  0
    8.6667   13.5679    1.4293 H   0  0  0  0  0
    6.9972   11.8291    0.9453 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL511355

>  <PubChem CID>
19705292

>  <Formula>
C18H22N4O2

>  <Molecular Weight>
326.400000

>  <IUPAC Name>
tert-butyl 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(=CC1)C2=CN(N=N2)C3=CC=CC=C3

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(=CC1)C2=CN(N=N2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C18H22N4O2/c1-18(2,3)24-17(23)21-11-9-14(10-12-21)16-13-22(20-19-16)15-7-5-4-6-8-15/h4-9,13H,10-12H2,1-3H3

>  <InChI Key>
ASVIRPJBVKLRRZ-UHFFFAOYSA-N

