
 CHEMBL1837026

 55 58  0  0  0  0  0  0  0  0999 V2000
   -1.1078    0.9527    0.4990 C   0  0  0  0  0
   -2.4834    0.3213    0.7798 C   0  0  0  0  0
   -2.7966   -0.6642   -0.2721 N   0  0  0  0  0
   -1.7968   -1.7328   -0.3771 C   0  0  0  0  0
   -0.4460   -1.1117   -0.7202 C   0  0  0  0  0
    0.0132   -0.1077    0.3423 C   0  0  0  0  0
    0.3732   -0.7014    1.6852 C   0  0  0  0  0
   -0.2099   -0.3443    2.8141 N   0  0  0  0  0
    0.3670   -1.0110    3.8472 N   0  0  0  0  0
    1.3232   -1.7706    3.3620 C   0  0  0  0  0
    1.3881   -1.5901    1.9932 N   0  0  0  0  0
    2.2822   -2.3023    1.0976 C   0  0  0  0  0
    3.5286   -1.5727    0.6603 C   0  0  0  0  0
    4.4220   -2.2708   -0.1764 C   0  0  0  0  0
    5.6063   -1.6815   -0.6223 C   0  0  0  0  0
    5.9143   -0.3797   -0.2411 C   0  0  0  0  0
    5.0434    0.3264    0.5840 C   0  0  0  0  0
    3.8577   -0.2661    1.0368 C   0  0  0  0  0
    2.1915   -2.6545    4.1833 C   0  0  0  0  0
    3.4500   -2.0182    4.4096 O   0  0  0  0  0
    3.3877   -0.8944    5.2817 C   0  0  0  0  0
    2.8529   -1.1158    6.6961 C   0  0  0  0  0
    1.6880   -1.2439    7.0287 O   0  0  0  0  0
    3.8257   -1.2179    7.6233 O   0  0  0  0  0
   -4.1013   -1.1931   -0.1108 C   0  0  0  0  0
   -5.2003   -0.3704   -0.3656 C   0  0  0  0  0
   -6.4926   -0.8789   -0.2434 C   0  0  0  0  0
   -6.6662   -2.2008    0.1354 C   0  0  0  0  0
   -5.5333   -2.9575    0.3654 C   0  0  0  0  0
   -4.2725   -2.4880    0.2393 N   0  0  0  0  0
   -1.1737    1.5316   -0.4321 H   0  0  0  0  0
   -0.8647    1.6700    1.2923 H   0  0  0  0  0
   -3.2233    1.1318    0.7927 H   0  0  0  0  0
   -2.5080   -0.1529    1.7667 H   0  0  0  0  0
   -1.7184   -2.3132    0.5518 H   0  0  0  0  0
   -2.0618   -2.4222   -1.1891 H   0  0  0  0  0
    0.2811   -1.9018   -0.8983 H   0  0  0  0  0
   -0.5391   -0.5793   -1.6778 H   0  0  0  0  0
    0.9085    0.4084   -0.0290 H   0  0  0  0  0
    1.7095   -2.6075    0.2233 H   0  0  0  0  0
    2.5786   -3.2335    1.5911 H   0  0  0  0  0
    4.2035   -3.2925   -0.4835 H   0  0  0  0  0
    6.2846   -2.2362   -1.2599 H   0  0  0  0  0
    6.8365    0.0837   -0.5835 H   0  0  0  0  0
    5.2866    1.3422    0.8857 H   0  0  0  0  0
    3.2118    0.3174    1.6895 H   0  0  0  0  0
    2.3858   -3.6012    3.6718 H   0  0  0  0  0
    1.7104   -2.9218    5.1294 H   0  0  0  0  0
    2.8227   -0.0763    4.8228 H   0  0  0  0  0
    4.4121   -0.5120    5.3730 H   0  0  0  0  0
    3.3312   -1.3853    8.4528 H   0  0  0  0  0
   -5.0501    0.6554   -0.6843 H   0  0  0  0  0
   -7.3507   -0.2468   -0.4517 H   0  0  0  0  0
   -7.6540   -2.6317    0.2430 H   0  0  0  0  0
   -5.6076   -3.9988    0.6659 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  2  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 29 30  2  0  0  0
 29 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1837026

>  <PubChem CID>
22017582

>  <Formula>
C22H25N5O3

>  <Molecular Weight>
407.474000

>  <IUPAC Name>
2-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methoxy]acetic acid

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCC1C2=NN=C(N2CC3=CC=CC=C3)COCC(=O)O)C4=CC=CC=N4

>  <Isomeric SMILES>
C1CN(CCC1C2=NN=C(N2CC3=CC=CC=C3)COCC(=O)O)C4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C22H25N5O3/c28-21(29)16-30-15-20-24-25-22(27(20)14-17-6-2-1-3-7-17)18-9-12-26(13-10-18)19-8-4-5-11-23-19/h1-8,11,18H,9-10,12-16H2,(H,28,29)

>  <InChI Key>
BICJPTCSQHMIAZ-UHFFFAOYSA-N

