
 CHEMBL252559

 63 68  0  0  0  0  0  0  0  0999 V2000
   -3.4379   -4.1284   -2.9728 C   0  0  0  0  0
   -1.9770   -4.2550   -3.4303 C   0  0  0  0  0
   -1.5542   -5.7310   -3.3792 C   0  0  0  0  0
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   -0.2605   -3.0842   -0.1344 C   0  0  0  0  0
   -0.2724   -3.4004    1.3277 C   0  0  0  0  0
    0.5206   -4.2046    2.1309 C   0  0  0  0  0
    0.1171   -4.0917    3.4583 N   0  0  0  0  0
   -0.9169   -3.2702    3.4676 C   0  0  0  0  0
   -1.1572   -2.8099    2.1949 N   0  0  0  0  0
   -1.6918   -2.8510    4.6374 C   0  0  0  0  0
   -1.0849   -2.8327    5.9005 C   0  0  0  0  0
   -1.7982   -2.4243    7.0305 C   0  0  0  0  0
   -3.1316   -2.0388    6.9117 C   0  0  0  0  0
   -3.7533   -2.0648    5.6654 C   0  0  0  0  0
   -3.0384   -2.4688    4.5341 C   0  0  0  0  0
    1.6395   -5.0689    1.7273 C   0  0  0  0  0
    2.0028   -5.1643    0.5604 O   0  0  0  0  0
    2.2108   -5.7079    2.8115 N   0  0  0  0  0
    3.2493   -6.6581    2.7968 C   0  0  0  0  0
    3.6996   -7.2831    1.6300 C   0  0  0  0  0
    4.7307   -8.2250    1.6759 C   0  0  0  0  0
    5.3315   -8.5425    2.8908 C   0  0  0  0  0
    4.8922   -7.9262    4.0667 C   0  0  0  0  0
    3.8403   -6.9965    4.0199 C   0  0  0  0  0
    5.5807   -8.2767    5.3332 C   0  0  0  0  0
    6.4874   -9.0777    5.4521 O   0  0  0  0  0
    5.1116   -7.5933    6.3903 O   0  0  0  0  0
   -3.7583   -3.0807   -3.0238 H   0  0  0  0  0
   -4.0919   -4.6945   -3.6476 H   0  0  0  0  0
   -1.8765   -3.8775   -4.4541 H   0  0  0  0  0
   -2.1753   -6.3232   -4.0623 H   0  0  0  0  0
   -0.5169   -5.8362   -3.7203 H   0  0  0  0  0
   -1.3933   -7.3195   -1.9149 H   0  0  0  0  0
   -3.8057   -6.7307   -2.1356 H   0  0  0  0  0
   -3.2673   -6.5207   -0.4711 H   0  0  0  0  0
   -4.6286   -4.5642   -1.2162 H   0  0  0  0  0
   -2.8230   -4.2006    0.4277 H   0  0  0  0  0
   -2.9987   -2.7835   -0.6051 H   0  0  0  0  0
   -1.3625   -2.3788   -2.5404 H   0  0  0  0  0
   -0.0376   -3.5017   -2.8272 H   0  0  0  0  0
    0.2522   -5.5562   -1.3277 H   0  0  0  0  0
   -0.8639   -5.8571    0.0052 H   0  0  0  0  0
   -0.5348   -2.0265   -0.2553 H   0  0  0  0  0
    0.7691   -3.1574   -0.5068 H   0  0  0  0  0
   -1.8649   -2.1334    1.9472 H   0  0  0  0  0
   -0.0441   -3.1326    6.0069 H   0  0  0  0  0
   -1.3116   -2.4099    8.0024 H   0  0  0  0  0
   -3.6879   -1.7255    7.7917 H   0  0  0  0  0
   -4.7981   -1.7775    5.5750 H   0  0  0  0  0
   -3.5590   -2.5012    3.5808 H   0  0  0  0  0
    1.8392   -5.4031    3.7079 H   0  0  0  0  0
    3.2516   -7.0732    0.6629 H   0  0  0  0  0
    5.0631   -8.7066    0.7594 H   0  0  0  0  0
    6.1423   -9.2681    2.9165 H   0  0  0  0  0
    3.5021   -6.5213    4.9367 H   0  0  0  0  0
    5.6661   -7.9115    7.1346 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
 11 51  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
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 17 18  2  0  0  0
 17 22  1  0  0  0
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 18 53  1  0  0  0
 19 20  2  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 21 22  2  0  0  0
 21 56  1  0  0  0
 22 57  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 31 62  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL252559

>  <PubChem CID>
44444933

>  <Formula>
C28H29N3O3

>  <Molecular Weight>
455.558000

>  <IUPAC Name>
3-[[5-(1-adamantylmethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzoic acid

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C2CC3CC1CC(C2)(C3)CC4=C(N=C(N4)C5=CC=CC=C5)C(=O)NC6=CC=CC(=C6)C(=O)O

>  <Isomeric SMILES>
C1C2CC3CC1CC(C2)(C3)CC4=C(N=C(N4)C5=CC=CC=C5)C(=O)NC6=CC=CC(=C6)C(=O)O

>  <InChI Std. ID>
InChI=1S/C28H29N3O3/c32-26(29-22-8-4-7-21(12-22)27(33)34)24-23(30-25(31-24)20-5-2-1-3-6-20)16-28-13-17-9-18(14-28)11-19(10-17)15-28/h1-8,12,17-19H,9-11,13-16H2,(H,29,32)(H,30,31)(H,33,34)

>  <InChI Key>
ADEJXGSEAKUDLU-UHFFFAOYSA-N

