
 CHEMBL306216

 76 81  0  0  0  0  0  0  0  0999 V2000
    1.8382    1.5414    2.7326 C   0  0  0  0  0
    3.2918    1.2400    2.4094 C   0  0  0  0  0
    3.5908    1.3930    0.9153 C   0  0  0  0  0
    5.0092    1.0147    0.6334 C   0  0  0  0  0
    6.0336    1.8282    0.7675 N   0  0  0  0  0
    7.1614    1.0738    0.5283 C   0  0  0  0  0
    6.8195   -0.2664    0.3726 C   0  0  0  0  0
    5.4379   -0.2324    0.2247 N   0  0  0  0  0
    4.5844   -1.3057   -0.2735 C   0  0  0  0  0
    4.3160   -1.1673   -1.7580 C   0  0  0  0  0
    5.3257   -1.4036   -2.7008 C   0  0  0  0  0
    5.0875   -1.2289   -4.0713 C   0  0  0  0  0
    3.8276   -0.8395   -4.5593 C   0  0  0  0  0
    2.8105   -0.6541   -3.6104 C   0  0  0  0  0
    3.0528   -0.7986   -2.2349 C   0  0  0  0  0
    3.5934   -0.6834   -6.0202 C   0  0  0  0  0
    4.0281   -1.7287   -6.8732 C   0  0  0  0  0
    3.8501   -1.6882   -8.2588 C   0  0  0  0  0
    3.2135   -0.6037   -8.8397 C   0  0  0  0  0
    2.7645    0.4387   -8.0323 C   0  0  0  0  0
    2.9513    0.4249   -6.6298 C   0  0  0  0  0
    2.4747    1.5947   -5.8961 C   0  0  0  0  0
    1.3703    2.2902   -6.2343 N   0  0  0  0  0
    1.3999    3.2513   -5.3013 N   0  0  0  0  0
    2.4134    3.1980   -4.4344 N   0  0  0  0  0
    3.1242    2.1464   -4.8170 N   0  0  0  0  0
    7.6559   -1.4305    0.2779 C   0  0  0  0  0
    7.3531   -2.5493   -0.1057 O   0  0  0  0  0
    8.9051   -1.1983    0.7266 O   0  0  0  0  0
    8.5047    1.7503    0.4455 C   0  0  0  0  0
    8.7654    2.1818   -0.9391 N   0  0  0  0  0
    9.0033    1.0694   -1.8705 C   0  0  0  0  0
    9.1215    1.5577   -3.3260 C   0  0  0  0  0
   10.1371    2.6243   -3.5177 N   0  0  0  0  0
   10.1255    3.6534   -2.4395 C   0  0  0  0  0
    9.9350    3.0693   -1.0192 C   0  0  0  0  0
   10.2048    3.1473   -4.8388 C   0  0  0  0  0
    9.6716    2.4605   -5.9511 C   0  0  0  0  0
    9.6927    2.9991   -7.2439 C   0  0  0  0  0
   10.2786    4.2329   -7.4592 C   0  0  0  0  0
   10.8647    4.9209   -6.4116 C   0  0  0  0  0
   10.8393    4.3741   -5.1213 C   0  0  0  0  0
   10.2866    4.7597   -8.6901 F   0  0  0  0  0
    1.6659    1.4544    3.8103 H   0  0  0  0  0
    1.1710    0.8371    2.2256 H   0  0  0  0  0
    1.5681    2.5565    2.4259 H   0  0  0  0  0
    3.5268    0.2207    2.7405 H   0  0  0  0  0
    3.9357    1.9146    2.9877 H   0  0  0  0  0
    3.4358    2.4366    0.6153 H   0  0  0  0  0
    2.8884    0.7978    0.3266 H   0  0  0  0  0
    3.6519   -1.2889    0.3009 H   0  0  0  0  0
    5.0401   -2.2737   -0.0545 H   0  0  0  0  0
    6.3167   -1.7207   -2.3841 H   0  0  0  0  0
    5.9115   -1.3991   -4.7619 H   0  0  0  0  0
    1.8076   -0.3760   -3.9296 H   0  0  0  0  0
    2.2341   -0.6105   -1.5447 H   0  0  0  0  0
    4.5103   -2.6093   -6.4505 H   0  0  0  0  0
    4.2043   -2.5090   -8.8773 H   0  0  0  0  0
    3.0658   -0.5630   -9.9158 H   0  0  0  0  0
    2.2698    1.2862   -8.5069 H   0  0  0  0  0
    0.6954    3.9815   -5.2537 H   0  0  0  0  0
    9.3411   -2.0712    0.6586 H   0  0  0  0  0
    9.3151    1.1309    0.8387 H   0  0  0  0  0
    8.4537    2.6360    1.0934 H   0  0  0  0  0
    8.1723    0.3593   -1.8614 H   0  0  0  0  0
    9.9080    0.5136   -1.5895 H   0  0  0  0  0
    9.3907    0.6766   -3.9210 H   0  0  0  0  0
    8.1361    1.9167   -3.6522 H   0  0  0  0  0
   11.0825    4.1869   -2.4208 H   0  0  0  0  0
    9.3231    4.3779   -2.6306 H   0  0  0  0  0
   10.8458    2.5318   -0.7210 H   0  0  0  0  0
    9.8183    3.9112   -0.3261 H   0  0  0  0  0
    9.2008    1.4884   -5.8468 H   0  0  0  0  0
    9.2476    2.4596   -8.0732 H   0  0  0  0  0
   11.3369    5.8801   -6.5945 H   0  0  0  0  0
   11.3284    4.9477   -4.3413 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
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  2  3  1  0  0  0
  2 47  1  0  0  0
  2 48  1  0  0  0
  3  4  1  0  0  0
  3 49  1  0  0  0
  3 50  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
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  6 30  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 51  1  0  0  0
  9 52  1  0  0  0
 10 11  2  0  0  0
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 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL306216

>  <PubChem CID>
44311498

>  <Formula>
C32H33FN8O2

>  <Molecular Weight>
580.668000

>  <IUPAC Name>
5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)CN5CCN(CC5)C6=CC=C(C=C6)F

>  <Isomeric SMILES>
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)CN5CCN(CC5)C6=CC=C(C=C6)F

>  <InChI Std. ID>
InChI=1S/C32H33FN8O2/c1-2-5-29-34-28(21-39-16-18-40(19-17-39)25-14-12-24(33)13-15-25)30(32(42)43)41(29)20-22-8-10-23(11-9-22)26-6-3-4-7-27(26)31-35-37-38-36-31/h3-4,6-15H,2,5,16-21H2,1H3,(H,42,43)(H,35,36,37,38)

>  <InChI Key>
ACGPVIZVKPAJFG-UHFFFAOYSA-N

