
 CHEMBL195007

 78 83  0  0  0  0  0  0  0  0999 V2000
    2.9007   -2.2018    3.5576 C   0  0  0  0  0
    4.0006   -1.6911    2.6681 C   0  0  0  0  0
    4.0749   -0.3489    2.2540 C   0  0  0  0  0
    5.1406    0.0784    1.4376 C   0  0  0  0  0
    6.1410   -0.8061    1.0239 C   0  0  0  0  0
    6.0576   -2.1407    1.4302 C   0  0  0  0  0
    5.0049   -2.5765    2.2459 C   0  0  0  0  0
    7.2343   -0.4341    0.2192 N   0  0  0  0  0
    7.5369    0.8315   -0.2510 C   0  0  0  0  0
    6.9038    1.8537   -0.0148 O   0  0  0  0  0
    8.7272    0.8522   -1.1130 C   0  0  0  0  0
    9.2560    1.9628   -1.7433 C   0  0  0  0  0
   10.2429    1.4646   -2.5463 N   0  0  0  0  0
   10.5114    0.1701   -2.1650 C   0  0  0  0  0
    9.5291   -0.2554   -1.3782 N   0  0  0  0  0
   11.7109   -0.5710   -2.6241 C   0  0  0  0  0
   12.9619    0.0809   -2.8284 C   0  0  0  0  0
   14.0690   -0.6512   -3.3025 C   0  0  0  0  0
   13.9957   -2.0245   -3.5190 C   0  0  0  0  0
   12.7811   -2.6722   -3.2964 C   0  0  0  0  0
   11.6399   -1.9681   -2.8587 C   0  0  0  0  0
   10.3794   -2.7636   -2.6293 C   0  0  0  0  0
   15.1948   -2.7725   -4.0216 C   0  0  0  0  0
   13.2100    1.5475   -2.5715 C   0  0  0  0  0
    8.9681    3.4185   -1.6393 C   0  0  0  0  0
    7.9184    3.9000   -2.6406 C   0  0  0  0  0
    7.5938    5.4143   -2.5477 C   0  0  0  0  0
    8.8505    6.2872   -2.8041 C   0  0  0  0  0
    8.4983    7.7834   -2.7507 C   0  0  0  0  0
    7.9252    8.1161   -1.3632 C   0  0  0  0  0
    6.6552    7.2881   -1.1057 C   0  0  0  0  0
    7.0088    5.7917   -1.1611 C   0  0  0  0  0
    5.6132    7.6047   -2.1885 C   0  0  0  0  0
    6.1787    7.2651   -3.5764 C   0  0  0  0  0
    7.4470    8.0964   -3.8253 C   0  0  0  0  0
    6.5348    5.7693   -3.6267 C   0  0  0  0  0
    3.0574    0.6475    2.6869 C   0  0  0  0  0
    2.3909    0.6214    3.7044 O   0  0  0  0  0
    2.8919    1.6285    1.7800 O   0  0  0  0  0
    1.9193   -1.9041    3.1744 H   0  0  0  0  0
    3.0313   -1.8233    4.5765 H   0  0  0  0  0
    2.9013   -3.2960    3.6053 H   0  0  0  0  0
    5.1643    1.1233    1.1444 H   0  0  0  0  0
    6.8131   -2.8600    1.1274 H   0  0  0  0  0
    4.9772   -3.6208    2.5525 H   0  0  0  0  0
    7.9018   -1.1482   -0.0622 H   0  0  0  0  0
   10.7814    1.9985   -3.2104 H   0  0  0  0  0
   15.0143   -0.1406   -3.4848 H   0  0  0  0  0
   12.7169   -3.7462   -3.4650 H   0  0  0  0  0
    9.5229   -2.2940   -3.1220 H   0  0  0  0  0
   10.1886   -2.8659   -1.5563 H   0  0  0  0  0
   10.4642   -3.7733   -3.0466 H   0  0  0  0  0
   15.1308   -3.8367   -3.7735 H   0  0  0  0  0
   16.1107   -2.3868   -3.5604 H   0  0  0  0  0
   15.2740   -2.6676   -5.1079 H   0  0  0  0  0
   12.7282    1.8798   -1.6475 H   0  0  0  0  0
   12.8634    2.1452   -3.4205 H   0  0  0  0  0
   14.2790    1.7544   -2.4452 H   0  0  0  0  0
    9.9097    3.9584   -1.7896 H   0  0  0  0  0
    8.6562    3.6371   -0.6133 H   0  0  0  0  0
    6.9935    3.3243   -2.5004 H   0  0  0  0  0
    8.2644    3.6684   -3.6573 H   0  0  0  0  0
    9.2866    6.0428   -3.7811 H   0  0  0  0  0
    9.6239    6.0886   -2.0532 H   0  0  0  0  0
    9.3999    8.3799   -2.9299 H   0  0  0  0  0
    8.6731    7.9058   -0.5884 H   0  0  0  0  0
    7.6943    9.1863   -1.2998 H   0  0  0  0  0
    6.2490    7.5336   -0.1181 H   0  0  0  0  0
    7.7274    5.5768   -0.3620 H   0  0  0  0  0
    6.1143    5.1908   -0.9526 H   0  0  0  0  0
    5.3393    8.6659   -2.1445 H   0  0  0  0  0
    4.6965    7.0310   -2.0057 H   0  0  0  0  0
    5.4318    7.4930   -4.3449 H   0  0  0  0  0
    7.8514    7.8759   -4.8207 H   0  0  0  0  0
    7.2038    9.1659   -3.8097 H   0  0  0  0  0
    5.6265    5.1716   -3.4754 H   0  0  0  0  0
    6.9142    5.5171   -4.6254 H   0  0  0  0  0
    2.2011    2.2025    2.1693 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 24  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 24 56  1  0  0  0
 24 57  1  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 27  1  0  0  0
 26 61  1  0  0  0
 26 62  1  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 27 36  1  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
 28 64  1  0  0  0
 29 30  1  0  0  0
 29 35  1  0  0  0
 29 65  1  0  0  0
 30 31  1  0  0  0
 30 66  1  0  0  0
 30 67  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 68  1  0  0  0
 32 69  1  0  0  0
 32 70  1  0  0  0
 33 34  1  0  0  0
 33 71  1  0  0  0
 33 72  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 73  1  0  0  0
 35 74  1  0  0  0
 35 75  1  0  0  0
 36 76  1  0  0  0
 36 77  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 78  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL195007

>  <PubChem CID>
11497371

>  <Formula>
C33H39N3O3

>  <Molecular Weight>
525.693000

>  <IUPAC Name>
5-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid

>  <XlogP>
8.000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=C(C=C1)NC(=O)C2=C(NC(=N2)C3=C(C=C(C=C3C)C)C)CCC45CC6CC(C4)CC(C6)C5)C(=O)O

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)NC(=O)C2=C(NC(=N2)C3=C(C=C(C=C3C)C)C)CCC45CC6CC(C4)CC(C6)C5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C33H39N3O3/c1-18-9-20(3)28(21(4)10-18)30-35-27(7-8-33-15-22-11-23(16-33)13-24(12-22)17-33)29(36-30)31(37)34-25-6-5-19(2)26(14-25)32(38)39/h5-6,9-10,14,22-24H,7-8,11-13,15-17H2,1-4H3,(H,34,37)(H,35,36)(H,38,39)

>  <InChI Key>
MYYQAPSPAKFHPX-UHFFFAOYSA-N

