
 CHEMBL304032

 49 52  0  0  0  0  0  0  0  0999 V2000
    7.5300    1.5552   -2.9130 C   0  0  0  0  0
    7.1352    0.1088   -2.6646 C   0  0  0  0  0
    5.6934   -0.1742   -3.1063 C   0  0  0  0  0
    5.3382   -1.6280   -2.8774 C   0  0  0  0  0
    5.5064   -2.4902   -3.8923 C   0  0  0  0  0
    5.2584   -3.9209   -3.6983 C   0  0  0  0  0
    5.3597   -4.7153   -4.6262 O   0  0  0  0  0
    4.9493   -4.2929   -2.4293 N   0  0  0  0  0
    4.7374   -3.4498   -1.3754 C   0  0  0  0  0
    4.4229   -3.9250   -0.2846 O   0  0  0  0  0
    4.8921   -2.0849   -1.6318 N   0  0  0  0  0
    4.4757   -1.1684   -0.5570 C   0  0  0  0  0
    3.0055   -0.7943   -0.6468 C   0  0  0  0  0
    2.0135   -1.7489   -0.3837 C   0  0  0  0  0
    0.6597   -1.4428   -0.5407 C   0  0  0  0  0
    0.2497   -0.1669   -0.9501 C   0  0  0  0  0
    1.2391    0.8067   -1.1528 C   0  0  0  0  0
    2.5988    0.4965   -1.0089 C   0  0  0  0  0
   -1.1837    0.1199   -1.1528 C   0  0  0  0  0
   -2.0411    0.0252   -0.0331 C   0  0  0  0  0
   -3.4130    0.2610   -0.1352 C   0  0  0  0  0
   -3.9634    0.6068   -1.3611 C   0  0  0  0  0
   -3.1399    0.7154   -2.4814 C   0  0  0  0  0
   -1.7519    0.4695   -2.4020 C   0  0  0  0  0
   -0.9747    0.5688   -3.6368 C   0  0  0  0  0
   -1.2831    1.4008   -4.6520 N   0  0  0  0  0
   -0.3057    1.0954   -5.5156 N   0  0  0  0  0
    0.5572    0.1562   -5.1219 N   0  0  0  0  0
    0.1297   -0.2026   -3.9199 N   0  0  0  0  0
    8.5687    1.7197   -2.6084 H   0  0  0  0  0
    6.8955    2.2388   -2.3406 H   0  0  0  0  0
    7.4448    1.8093   -3.9742 H   0  0  0  0  0
    7.2627   -0.1185   -1.6000 H   0  0  0  0  0
    7.8273   -0.5431   -3.2126 H   0  0  0  0  0
    5.6007    0.0656   -4.1746 H   0  0  0  0  0
    4.9943    0.5010   -2.6093 H   0  0  0  0  0
    5.8480   -2.1937   -4.8761 H   0  0  0  0  0
    4.7880   -5.2724   -2.2617 H   0  0  0  0  0
    5.1080   -0.2751   -0.5504 H   0  0  0  0  0
    4.6480   -1.6415    0.4184 H   0  0  0  0  0
    2.2803   -2.7545   -0.0675 H   0  0  0  0  0
   -0.0767   -2.2239   -0.3613 H   0  0  0  0  0
    0.9577    1.8145   -1.4516 H   0  0  0  0  0
    3.3318    1.2761   -1.1988 H   0  0  0  0  0
   -1.6305   -0.2380    0.9413 H   0  0  0  0  0
   -4.0469    0.1727    0.7434 H   0  0  0  0  0
   -5.0313    0.7887   -1.4507 H   0  0  0  0  0
   -3.5925    0.9810   -3.4362 H   0  0  0  0  0
   -0.2228    1.5487   -6.4210 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  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 35  1  0  0  0
  3 36  1  0  0  0
  4 11  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 49  1  0  0  0
 28 29  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL304032

>  <PubChem CID>
44305424

>  <Formula>
C21H20N6O2

>  <Molecular Weight>
388.431000

>  <IUPAC Name>
6-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-dione

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1=CC(=O)NC(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4

>  <Isomeric SMILES>
CCCC1=CC(=O)NC(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4

>  <InChI Std. ID>
InChI=1S/C21H20N6O2/c1-2-5-16-12-19(28)22-21(29)27(16)13-14-8-10-15(11-9-14)17-6-3-4-7-18(17)20-23-25-26-24-20/h3-4,6-12H,2,5,13H2,1H3,(H,22,28,29)(H,23,24,25,26)

>  <InChI Key>
BRNAJLABAKUJIG-UHFFFAOYSA-N

