
 CHEMBL1081130

 55 58  0  0  0  0  0  0  0  0999 V2000
    6.9084    2.3832    4.6334 C   0  0  0  0  0
    6.0222    3.1689    3.8470 O   0  0  0  0  0
    6.3882    3.3824    2.5463 C   0  0  0  0  0
    5.7272    4.4387    1.9173 C   0  0  0  0  0
    6.0044    4.7583    0.5890 C   0  0  0  0  0
    6.9368    4.0090   -0.1259 C   0  0  0  0  0
    7.6021    2.9362    0.4841 C   0  0  0  0  0
    7.3180    2.6282    1.8266 C   0  0  0  0  0
    8.5743    2.0954   -0.3105 C   0  0  0  0  0
    7.9097    0.9584   -1.0015 C   0  0  0  0  0
    7.3956    0.8251   -2.2723 C   0  0  0  0  0
    6.8811   -0.4303   -2.4643 N   0  0  0  0  0
    7.0646   -1.0695   -1.3288 C   0  0  0  0  0
    7.6842   -0.2592   -0.4099 N   0  0  0  0  0
    6.6906   -2.4805   -1.0308 C   0  0  0  0  0
    5.2617   -2.5846   -0.4911 C   0  0  0  0  0
    4.8966   -4.0165   -0.1783 C   0  0  0  0  0
    5.4266   -4.6520    0.9482 C   0  0  0  0  0
    5.1531   -6.0005    1.1953 C   0  0  0  0  0
    4.3275   -6.7531    0.3402 C   0  0  0  0  0
    3.7655   -6.0891   -0.7622 C   0  0  0  0  0
    4.0585   -4.7450   -1.0283 C   0  0  0  0  0
    4.0634   -8.1844    0.6200 C   0  0  0  0  0
    3.6654   -8.5551    1.9250 C   0  0  0  0  0
    3.3987   -9.8836    2.2704 C   0  0  0  0  0
    3.5049  -10.8849    1.3138 C   0  0  0  0  0
    3.8805  -10.5556    0.0140 C   0  0  0  0  0
    4.1725   -9.2228   -0.3321 C   0  0  0  0  0
    4.5879   -9.0199   -1.7377 C   0  0  0  0  0
    4.0643   -9.5304   -2.7127 O   0  0  0  0  0
    5.7073   -8.2821   -1.8363 O   0  0  0  0  0
    6.5523    2.4130    5.6676 H   0  0  0  0  0
    7.9231    2.7953    4.6170 H   0  0  0  0  0
    6.9016    1.3372    4.3109 H   0  0  0  0  0
    4.9926    5.0197    2.4692 H   0  0  0  0  0
    5.4872    5.5855    0.1104 H   0  0  0  0  0
    7.1336    4.2587   -1.1663 H   0  0  0  0  0
    7.8230    1.7852    2.2848 H   0  0  0  0  0
    9.3654    1.7239    0.3538 H   0  0  0  0  0
    9.0867    2.7288   -1.0462 H   0  0  0  0  0
    7.3699    1.5660   -3.0609 H   0  0  0  0  0
    7.9283   -0.5203    0.5349 H   0  0  0  0  0
    7.4053   -2.9026   -0.3127 H   0  0  0  0  0
    6.7883   -3.0754   -1.9476 H   0  0  0  0  0
    4.5518   -2.1658   -1.2163 H   0  0  0  0  0
    5.1476   -1.9819    0.4197 H   0  0  0  0  0
    6.0719   -4.1101    1.6353 H   0  0  0  0  0
    5.6102   -6.4687    2.0651 H   0  0  0  0  0
    3.0986   -6.6160   -1.4418 H   0  0  0  0  0
    3.6309   -4.2765   -1.9127 H   0  0  0  0  0
    3.5477   -7.7931    2.6948 H   0  0  0  0  0
    3.1015  -10.1299    3.2871 H   0  0  0  0  0
    3.2944  -11.9184    1.5768 H   0  0  0  0  0
    3.9605  -11.3432   -0.7337 H   0  0  0  0  0
    5.8782   -8.2275   -2.7987 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
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 38  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 14  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1081130

>  <PubChem CID>
46881962

>  <Formula>
C26H24N2O3

>  <Molecular Weight>
412.489000

>  <IUPAC Name>
2-[4-[2-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=CC(=C1)CC2=CN=C(N2)CCC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CC2=CN=C(N2)CCC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H24N2O3/c1-31-22-6-4-5-19(16-22)15-21-17-27-25(28-21)14-11-18-9-12-20(13-10-18)23-7-2-3-8-24(23)26(29)30/h2-10,12-13,16-17H,11,14-15H2,1H3,(H,27,28)(H,29,30)

>  <InChI Key>
CJMJASMABLTYJJ-UHFFFAOYSA-N

