
 CHEMBL115273

 49 52  0  0  0  0  0  0  0  0999 V2000
    5.0348    2.3739   -4.0039 C   0  0  0  0  0
    4.7854    0.8821   -3.8403 C   0  0  0  0  0
    5.8181    0.2548   -2.9055 C   0  0  0  0  0
    5.6581   -1.2286   -2.8016 C   0  0  0  0  0
    5.9885   -2.0583   -3.7703 N   0  0  0  0  0
    5.8037   -3.3121   -3.2694 C   0  0  0  0  0
    5.3865   -3.2790   -1.9538 C   0  0  0  0  0
    5.2060   -1.9268   -1.6934 N   0  0  0  0  0
    4.6743   -1.3508   -0.4598 C   0  0  0  0  0
    3.1719   -1.1946   -0.5128 C   0  0  0  0  0
    2.3312   -2.2886   -0.2732 C   0  0  0  0  0
    0.9482   -2.1791   -0.4334 C   0  0  0  0  0
    0.3550   -0.9691   -0.8211 C   0  0  0  0  0
    1.1918    0.1459   -0.9807 C   0  0  0  0  0
    2.5816    0.0331   -0.8385 C   0  0  0  0  0
   -1.1001   -0.9044   -1.0698 C   0  0  0  0  0
   -1.9727   -1.2434   -0.0103 C   0  0  0  0  0
   -3.3592   -1.2434   -0.1692 C   0  0  0  0  0
   -3.9126   -0.8924   -1.3926 C   0  0  0  0  0
   -3.0782   -0.5415   -2.4524 C   0  0  0  0  0
   -1.6733   -0.5493   -2.3161 C   0  0  0  0  0
   -0.8803   -0.2123   -3.4972 C   0  0  0  0  0
   -1.2710    0.6721   -4.4368 N   0  0  0  0  0
   -0.2295    0.6001   -5.2772 N   0  0  0  0  0
    0.7436   -0.2477   -4.9389 N   0  0  0  0  0
    0.3306   -0.7897   -3.8031 N   0  0  0  0  0
    5.1891   -4.3802   -1.0584 C   0  0  0  0  0
    4.9302   -4.3517    0.1336 O   0  0  0  0  0
    5.3509   -5.5649   -1.6846 O   0  0  0  0  0
    4.2609    2.8233   -4.6333 H   0  0  0  0  0
    6.0053    2.5569   -4.4772 H   0  0  0  0  0
    5.0253    2.8839   -3.0352 H   0  0  0  0  0
    4.8206    0.4031   -4.8263 H   0  0  0  0  0
    3.7744    0.7237   -3.4507 H   0  0  0  0  0
    5.7839    0.7422   -1.9280 H   0  0  0  0  0
    6.8234    0.4501   -3.3017 H   0  0  0  0  0
    6.0179   -4.1891   -3.8680 H   0  0  0  0  0
    5.1611   -0.3870   -0.2855 H   0  0  0  0  0
    4.9736   -1.9770    0.3849 H   0  0  0  0  0
    2.7387   -3.2516    0.0188 H   0  0  0  0  0
    0.3346   -3.0656   -0.2837 H   0  0  0  0  0
    0.7694    1.1091   -1.2606 H   0  0  0  0  0
    3.1953    0.9133   -1.0153 H   0  0  0  0  0
   -1.5630   -1.5168    0.9616 H   0  0  0  0  0
   -4.0028   -1.5210    0.6622 H   0  0  0  0  0
   -4.9917   -0.8950   -1.5271 H   0  0  0  0  0
   -3.5309   -0.2759   -3.4069 H   0  0  0  0  0
   -0.1791    1.1551   -6.1272 H   0  0  0  0  0
    5.2056   -6.2218   -0.9746 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  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL115273

>  <PubChem CID>
10834137

>  <Formula>
C21H20N6O2

>  <Molecular Weight>
388.431000

>  <IUPAC Name>
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

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

>  <InChI Key>
FFTMWWZVCUMTRY-UHFFFAOYSA-N

