
 CHEMBL190529

 52 53  0  0  0  0  0  0  0  0999 V2000
   10.1494    7.3477    9.1794 C   0  0  0  0  0
    9.9410    7.2775    7.6743 C   0  0  0  0  0
    8.4967    6.9138    7.3256 C   0  0  0  0  0
    8.2232    6.8990    5.8197 C   0  0  0  0  0
    8.9832    5.7981    5.0731 C   0  0  0  0  0
    8.6316    5.8028    3.5848 C   0  0  0  0  0
    9.4504    4.7654    2.8075 C   0  0  0  0  0
    9.0916    4.7013    1.3165 C   0  0  0  0  0
    9.4161    5.9750    0.5765 C   0  0  0  0  0
    8.4339    6.9520    0.3867 C   0  0  0  0  0
    8.7508    8.1748   -0.2127 C   0  0  0  0  0
   10.0549    8.4513   -0.6473 C   0  0  0  0  0
   11.0247    7.4511   -0.4877 C   0  0  0  0  0
   10.7123    6.2290    0.1199 C   0  0  0  0  0
   10.4120    9.7524   -1.2198 C   0  0  0  0  0
   11.5903   10.2430   -1.7592 C   0  0  0  0  0
   11.4705   11.5543   -2.1512 N   0  0  0  0  0
   10.2356   11.8953   -1.8423 C   0  0  0  0  0
    9.5579   10.8272   -1.3128 N   0  0  0  0  0
    9.5635   13.2209   -2.0542 C   0  0  0  0  0
   10.5601   14.2706   -2.5947 C   0  0  0  0  0
   11.0304   13.9138   -3.8993 O   0  0  0  0  0
    8.4286   13.0413   -2.9798 N   0  0  0  0  0
   11.1884    7.6050    9.4050 H   0  0  0  0  0
    9.9282    6.3846    9.6488 H   0  0  0  0  0
    9.5045    8.1078    9.6300 H   0  0  0  0  0
   10.6337    6.5347    7.2631 H   0  0  0  0  0
   10.1997    8.2458    7.2287 H   0  0  0  0  0
    7.8242    7.6456    7.7883 H   0  0  0  0  0
    8.2451    5.9373    7.7540 H   0  0  0  0  0
    8.4744    7.8784    5.3928 H   0  0  0  0  0
    7.1463    6.7564    5.6665 H   0  0  0  0  0
    8.7410    4.8215    5.5075 H   0  0  0  0  0
   10.0626    5.9468    5.1827 H   0  0  0  0  0
    8.8240    6.8053    3.1866 H   0  0  0  0  0
    7.5617    5.6000    3.4570 H   0  0  0  0  0
    9.2785    3.7744    3.2461 H   0  0  0  0  0
   10.5201    4.9820    2.9248 H   0  0  0  0  0
    8.0285    4.4595    1.1970 H   0  0  0  0  0
    9.6398    3.8732    0.8505 H   0  0  0  0  0
    7.4169    6.7808    0.7349 H   0  0  0  0  0
    7.9528    8.9025   -0.3142 H   0  0  0  0  0
   12.0492    7.6117   -0.8162 H   0  0  0  0  0
   11.4952    5.4857    0.2493 H   0  0  0  0  0
   12.5283    9.7185   -1.8843 H   0  0  0  0  0
    8.5808   10.8519   -1.0606 H   0  0  0  0  0
    9.1752   13.5728   -1.0909 H   0  0  0  0  0
   11.4268   14.3812   -1.9328 H   0  0  0  0  0
   10.0736   15.2489   -2.6775 H   0  0  0  0  0
   11.4966   13.0595   -3.7697 H   0  0  0  0  0
    8.8433   12.7865   -3.8837 H   0  0  0  0  0
    8.0228   13.9598   -3.1634 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 19 46  1  0  0  0
 20 23  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 50  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL190529

>  <PubChem CID>
44398172

>  <Formula>
C19H29N3O

>  <Molecular Weight>
315.461000

>  <IUPAC Name>
(2S)-2-amino-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]ethanol

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C19H29N3O/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)18-13-21-19(22-18)17(20)14-23/h9-13,17,23H,2-8,14,20H2,1H3,(H,21,22)/t17-/m1/s1

>  <InChI Key>
BMBOFXBZVKKLHG-QGZVFWFLSA-N

