
 CHEMBL453249

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.0789    0.0049    1.6630 C   0  0  0  0  0
    2.2538    0.3030    0.1715 C   0  0  0  0  0
    2.9045   -0.8667   -0.5755 C   0  0  0  0  0
    0.8746    0.5708   -0.4500 C   0  0  0  0  0
    2.9792    1.5450   -0.0147 O   0  0  0  0  0
    4.2906    1.6602    0.3060 C   0  0  0  0  0
    4.9799    0.7503    0.7493 O   0  0  0  0  0
    4.7771    2.9353    0.0565 N   0  0  0  0  0
    3.9840    3.9594   -0.6175 C   0  0  0  0  0
    4.2789    5.3520   -0.0618 C   0  0  0  0  0
    5.7610    5.5973    0.0937 C   0  0  0  0  0
    6.6152    4.5564    0.1349 C   0  0  0  0  0
    6.2170    3.1112    0.0725 C   0  0  0  0  0
    6.1328    6.9724    0.1874 C   0  0  0  0  0
    7.3925    7.5187    0.2554 C   0  0  0  0  0
    7.1807    8.8769    0.3367 N   0  0  0  0  0
    5.8481    9.1270    0.3145 N   0  0  0  0  0
    5.2053    7.9712    0.2273 N   0  0  0  0  0
    8.1264    9.9205    0.4300 C   0  0  0  0  0
    9.4905    9.6617    0.4492 C   0  0  0  0  0
   10.4371   10.6272    0.5385 N   0  0  0  0  0
   10.0037   11.9045    0.6126 C   0  0  0  0  0
    8.6665   12.2638    0.6005 C   0  0  0  0  0
    7.7111   11.2543    0.5072 C   0  0  0  0  0
    1.6405    0.8650    2.1822 H   0  0  0  0  0
    3.0378   -0.1966    2.1505 H   0  0  0  0  0
    1.4314   -0.8639    1.8232 H   0  0  0  0  0
    3.8202   -1.2081   -0.0833 H   0  0  0  0  0
    3.1798   -0.5746   -1.5946 H   0  0  0  0  0
    2.2308   -1.7288   -0.6284 H   0  0  0  0  0
    0.3891    1.4283    0.0305 H   0  0  0  0  0
    0.2119   -0.2964   -0.3629 H   0  0  0  0  0
    0.9719    0.8276   -1.5116 H   0  0  0  0  0
    2.9116    3.7630   -0.5208 H   0  0  0  0  0
    4.2270    3.9072   -1.6855 H   0  0  0  0  0
    3.8034    5.4602    0.9222 H   0  0  0  0  0
    3.8143    6.0820   -0.7354 H   0  0  0  0  0
    7.6833    4.7240    0.2398 H   0  0  0  0  0
    6.6212    2.6592   -0.8409 H   0  0  0  0  0
    6.6427    2.5757    0.9284 H   0  0  0  0  0
    8.3737    7.0739    0.2537 H   0  0  0  0  0
    9.9052    8.6606    0.3938 H   0  0  0  0  0
   10.7851   12.6560    0.6845 H   0  0  0  0  0
    8.3728   13.3059    0.6628 H   0  0  0  0  0
    6.6567   11.5234    0.4972 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
 20 42  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL453249

>  <PubChem CID>
44588461

>  <Formula>
C17H21N5O2

>  <Molecular Weight>
327.388000

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

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C17H21N5O2/c1-17(2,3)24-16(23)21-9-6-13(7-10-21)15-12-22(20-19-15)14-5-4-8-18-11-14/h4-6,8,11-12H,7,9-10H2,1-3H3

>  <InChI Key>
BZAKDBCUMWDPGV-UHFFFAOYSA-N

