
 CHEMBL326086

 53 56  0  0  0  0  0  0  0  0999 V2000
    3.7201   -0.7778    4.3977 C   0  0  0  0  0
    4.4782   -0.0989    3.2698 C   0  0  0  0  0
    3.5580    0.2576    2.1007 C   0  0  0  0  0
    4.3277    0.9631    1.0315 C   0  0  0  0  0
    4.5986    2.2501    1.0610 N   0  0  0  0  0
    5.4038    2.5100   -0.0253 C   0  0  0  0  0
    5.6875    1.3250   -0.6932 C   0  0  0  0  0
    4.8856    0.3719   -0.0875 N   0  0  0  0  0
    4.6776   -1.0067   -0.5300 C   0  0  0  0  0
    3.5764   -1.0947   -1.5608 C   0  0  0  0  0
    3.8742   -0.9626   -2.9210 C   0  0  0  0  0
    2.8552   -0.8528   -3.8707 C   0  0  0  0  0
    1.5034   -0.9074   -3.4995 C   0  0  0  0  0
    1.2133   -1.1527   -2.1488 C   0  0  0  0  0
    2.2325   -1.2266   -1.1898 C   0  0  0  0  0
    0.4444   -0.6815   -4.5091 C   0  0  0  0  0
    0.4658   -1.4611   -5.6883 C   0  0  0  0  0
   -0.4751   -1.2885   -6.7060 C   0  0  0  0  0
   -1.4766   -0.3392   -6.5665 C   0  0  0  0  0
   -1.5338    0.4371   -5.4101 C   0  0  0  0  0
   -0.5812    0.2889   -4.3796 C   0  0  0  0  0
   -0.6949    1.1863   -3.2335 C   0  0  0  0  0
   -1.8680    1.5360   -2.6690 N   0  0  0  0  0
   -1.4287    2.3571   -1.7041 N   0  0  0  0  0
   -0.1089    2.5449   -1.6469 N   0  0  0  0  0
    0.3754    1.8063   -2.6346 N   0  0  0  0  0
    6.6327    1.0854   -1.8101 C   0  0  0  0  0
    5.9540    1.3647   -3.0170 O   0  0  0  0  0
    5.8875    3.8401   -0.3800 C   0  0  0  0  0
    6.4790    4.1188   -1.4174 O   0  0  0  0  0
    5.6382    4.8048    0.5319 O   0  0  0  0  0
    4.4002   -1.0119    5.2225 H   0  0  0  0  0
    3.2642   -1.7121    4.0569 H   0  0  0  0  0
    2.9284   -0.1281    4.7850 H   0  0  0  0  0
    5.2831   -0.7607    2.9262 H   0  0  0  0  0
    4.9601    0.8075    3.6585 H   0  0  0  0  0
    2.7608    0.9251    2.4522 H   0  0  0  0  0
    3.0619   -0.6399    1.7253 H   0  0  0  0  0
    4.4506   -1.6286    0.3409 H   0  0  0  0  0
    5.6233   -1.3875   -0.9293 H   0  0  0  0  0
    4.9039   -0.8809   -3.2589 H   0  0  0  0  0
    3.1351   -0.6709   -4.9068 H   0  0  0  0  0
    0.1801   -1.2350   -1.8182 H   0  0  0  0  0
    1.9512   -1.3498   -0.1477 H   0  0  0  0  0
    1.2355   -2.2210   -5.8218 H   0  0  0  0  0
   -0.4204   -1.8965   -7.6046 H   0  0  0  0  0
   -2.2111   -0.1958   -7.3549 H   0  0  0  0  0
   -2.3221    1.1831   -5.3184 H   0  0  0  0  0
   -2.0605    2.8139   -1.0528 H   0  0  0  0  0
    6.9964    0.0546   -1.8375 H   0  0  0  0  0
    7.5145    1.7306   -1.7406 H   0  0  0  0  0
    5.6973    2.3037   -2.9801 H   0  0  0  0  0
    6.0055    5.6109    0.1248 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  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 29  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 39  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  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 49  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
 28 52  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL326086

>  <PubChem CID>
10621927

>  <Formula>
C22H22N6O3

>  <Molecular Weight>
418.457000

>  <IUPAC Name>
5-(hydroxymethyl)-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C22H22N6O3/c1-2-5-19-23-20(22(30)31)18(13-29)28(19)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)21-24-26-27-25-21/h3-4,6-11,29H,2,5,12-13H2,1H3,(H,30,31)(H,24,25,26,27)

>  <InChI Key>
BIROPJKYXVYIEB-UHFFFAOYSA-N

