
 CHEMBL314799

 56 60  0  0  0  0  0  0  0  0999 V2000
    4.5006   -0.2960   -3.4179 C   0  0  0  0  0
    4.3878    0.0342   -1.9383 C   0  0  0  0  0
    4.7073    1.5030   -1.6645 C   0  0  0  0  0
    4.6077    1.8214   -0.1734 C   0  0  0  0  0
    4.8994    3.2075    0.1048 N   0  0  0  0  0
    6.1799    3.7651    0.2113 C   0  0  0  0  0
    7.2451    3.1724    0.1317 O   0  0  0  0  0
    5.9723    5.1197    0.3069 N   0  0  0  0  0
    7.0087    6.1349    0.2085 C   0  0  0  0  0
    6.4233    7.5628    0.1315 C   0  0  0  0  0
    5.1392    7.6022   -0.6951 C   0  0  0  0  0
    4.0994    6.6724   -0.0805 C   0  0  0  0  0
    4.6620    5.2937    0.0483 C   0  0  0  0  0
    3.9624    4.2033   -0.0533 N   0  0  0  0  0
    8.0098    6.0282    1.3490 C   0  0  0  0  0
    7.6178    6.2283    2.6809 C   0  0  0  0  0
    8.5513    6.1579    3.7181 C   0  0  0  0  0
    9.8994    5.8663    3.4607 C   0  0  0  0  0
   10.2792    5.6258    2.1319 C   0  0  0  0  0
    9.3503    5.7139    1.0889 C   0  0  0  0  0
   10.8720    5.7886    4.5679 C   0  0  0  0  0
   10.6639    4.8056    5.5614 C   0  0  0  0  0
   11.5388    4.6511    6.6376 C   0  0  0  0  0
   12.6525    5.4722    6.7436 C   0  0  0  0  0
   12.8862    6.4476    5.7745 C   0  0  0  0  0
   12.0061    6.6275    4.6860 C   0  0  0  0  0
   12.3099    7.6960    3.7372 C   0  0  0  0  0
   13.5610    8.0778    3.4117 N   0  0  0  0  0
   13.2906    9.0655    2.5478 N   0  0  0  0  0
   11.9982    9.3296    2.3393 N   0  0  0  0  0
   11.3548    8.4618    3.1070 N   0  0  0  0  0
    4.2615   -1.3501   -3.5901 H   0  0  0  0  0
    5.5161   -0.1142   -3.7840 H   0  0  0  0  0
    3.8077    0.3106   -4.0098 H   0  0  0  0  0
    5.0739   -0.6080   -1.3740 H   0  0  0  0  0
    3.3723   -0.1953   -1.5950 H   0  0  0  0  0
    4.0167    2.1439   -2.2265 H   0  0  0  0  0
    5.7164    1.7365   -2.0266 H   0  0  0  0  0
    5.3258    1.2087    0.3836 H   0  0  0  0  0
    3.6046    1.6023    0.2081 H   0  0  0  0  0
    7.5266    5.9337   -0.7394 H   0  0  0  0  0
    6.1901    7.9538    1.1298 H   0  0  0  0  0
    7.1691    8.2448   -0.2951 H   0  0  0  0  0
    5.3550    7.3000   -1.7272 H   0  0  0  0  0
    4.7483    8.6253   -0.7271 H   0  0  0  0  0
    3.1997    6.6430   -0.7035 H   0  0  0  0  0
    3.8086    7.0184    0.9178 H   0  0  0  0  0
    6.5809    6.4464    2.9264 H   0  0  0  0  0
    8.2179    6.3397    4.7380 H   0  0  0  0  0
   11.3100    5.3698    1.8955 H   0  0  0  0  0
    9.6858    5.5214    0.0721 H   0  0  0  0  0
    9.8063    4.1372    5.4889 H   0  0  0  0  0
   11.3500    3.8854    7.3857 H   0  0  0  0  0
   13.3404    5.3570    7.5772 H   0  0  0  0  0
   13.7637    7.0850    5.8767 H   0  0  0  0  0
   14.0236    9.5894    2.0784 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 50  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 30 31  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL314799

>  <PubChem CID>
44320916

>  <Formula>
C23H25N7O

>  <Molecular Weight>
415.501000

>  <IUPAC Name>
2-butyl-5-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCN1C(=O)N2C(CCCC2=N1)C3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CCCCN1C(=O)N2C(CCCC2=N1)C3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C23H25N7O/c1-2-3-15-29-23(31)30-20(9-6-10-21(30)26-29)17-13-11-16(12-14-17)18-7-4-5-8-19(18)22-24-27-28-25-22/h4-5,7-8,11-14,20H,2-3,6,9-10,15H2,1H3,(H,24,25,27,28)

>  <InChI Key>
CAYZWFPFTMLBBH-UHFFFAOYSA-N

