
 CHEMBL537632

 56 57  0  0  0  0  0  0  0  0999 V2000
    5.3239   -1.1942   -0.2554 C   0  0  0  0  0
    5.1483   -0.3706   -1.5223 C   0  0  0  0  0
    5.6539    1.0667   -1.3861 C   0  0  0  0  0
    7.1781    1.1657   -1.2759 C   0  0  0  0  0
    7.6265    2.6266   -1.1822 C   0  0  0  0  0
    9.1487    2.7418   -1.0633 C   0  0  0  0  0
    9.6463    4.1918   -1.0098 C   0  0  0  0  0
    9.2157    4.9197    0.2670 C   0  0  0  0  0
    9.7206    6.3399    0.3517 C   0  0  0  0  0
    8.8168    7.4067    0.3465 C   0  0  0  0  0
    9.2654    8.7202    0.5025 C   0  0  0  0  0
   10.6305    9.0008    0.6659 C   0  0  0  0  0
   11.5368    7.9341    0.6373 C   0  0  0  0  0
   11.0870    6.6170    0.4870 C   0  0  0  0  0
   11.0848   10.3630    0.9084 C   0  0  0  0  0
   12.2487   11.0427    0.6055 C   0  0  0  0  0
   12.2314   12.3276    1.0946 N   0  0  0  0  0
   11.0587   12.4599    1.6849 C   0  0  0  0  0
   10.3475   11.2890    1.6090 N   0  0  0  0  0
   10.5200   13.6696    2.4215 C   0  0  0  0  0
   11.4493   14.8898    2.1808 C   0  0  0  0  0
   12.7458   14.6701    2.7509 O   0  0  0  0  0
    9.0866   14.0024    1.9320 C   0  0  0  0  0
    8.1562   13.0195    2.4219 O   0  0  0  0  0
   10.4557   13.3440    3.8775 N   0  0  0  0  0
    4.8826   -2.1872   -0.3896 H   0  0  0  0  0
    4.8267   -0.7164    0.5948 H   0  0  0  0  0
    6.3799   -1.3313   -0.0064 H   0  0  0  0  0
    4.0803   -0.3410   -1.7694 H   0  0  0  0  0
    5.6538   -0.8688   -2.3574 H   0  0  0  0  0
    5.1855    1.5402   -0.5145 H   0  0  0  0  0
    5.3248    1.6318   -2.2670 H   0  0  0  0  0
    7.6415    0.6925   -2.1499 H   0  0  0  0  0
    7.5283    0.6260   -0.3891 H   0  0  0  0  0
    7.1434    3.0842   -0.3124 H   0  0  0  0  0
    7.2867    3.1749   -2.0689 H   0  0  0  0  0
    9.6120    2.2502   -1.9277 H   0  0  0  0  0
    9.4935    2.2034   -0.1718 H   0  0  0  0  0
    9.2926    4.7380   -1.8928 H   0  0  0  0  0
   10.7415    4.1761   -1.0725 H   0  0  0  0  0
    9.5684    4.3731    1.1511 H   0  0  0  0  0
    8.1222    4.9320    0.3349 H   0  0  0  0  0
    7.7488    7.2262    0.2371 H   0  0  0  0  0
    8.5291    9.5218    0.4949 H   0  0  0  0  0
   12.6007    8.1124    0.7668 H   0  0  0  0  0
   11.8127    5.8065    0.4998 H   0  0  0  0  0
   13.1013   10.6699    0.0525 H   0  0  0  0  0
    9.4364   11.1464    2.0277 H   0  0  0  0  0
   11.0400   15.7878    2.6569 H   0  0  0  0  0
   11.5737   15.1040    1.1141 H   0  0  0  0  0
   13.1046   13.8928    2.2682 H   0  0  0  0  0
    9.0199   14.0191    0.8386 H   0  0  0  0  0
    8.7523   14.9738    2.3129 H   0  0  0  0  0
    8.4196   12.8851    3.3571 H   0  0  0  0  0
   10.2880   14.2145    4.3858 H   0  0  0  0  0
   11.4195   13.1117    4.1478 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 19 48  1  0  0  0
 20 25  1  0  0  0
 20 23  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 54  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL537632

>  <PubChem CID>
44398074

>  <Formula>
C20H31N3O2

>  <Molecular Weight>
345.487000

>  <IUPAC Name>
2-amino-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]propane-1,3-diol

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCC1=CC=C(C=C1)C2=CN=C(N2)C(CO)(CO)N

>  <Isomeric SMILES>
CCCCCCCCC1=CC=C(C=C1)C2=CN=C(N2)C(CO)(CO)N

>  <InChI Std. ID>
InChI=1S/C20H31N3O2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)18-13-22-19(23-18)20(21,14-24)15-25/h9-13,24-25H,2-8,14-15,21H2,1H3,(H,22,23)

>  <InChI Key>
AFOKUYNUCQYJRC-UHFFFAOYSA-N

