
 CHEMBL112309

 53 55  0  0  0  0  0  0  0  0999 V2000
    2.1618   -1.9641   -1.6124 C   0  0  0  0  0
    3.0551   -1.1935   -0.7820 N   0  0  0  0  0
    4.1405   -0.4491   -1.2018 C   0  0  0  0  0
    4.7580   -0.0521   -0.0216 C   0  0  0  0  0
    4.0104   -0.4468    1.0682 N   0  0  0  0  0
    2.9961   -1.1152    0.5876 C   0  0  0  0  0
    2.0089   -1.6629    1.3146 N   0  0  0  0  0
    6.0240    0.7094    0.1911 C   0  0  0  0  0
    7.1197   -0.3274    0.2858 C   0  0  0  0  0
    8.0132   -0.5321   -0.7745 C   0  0  0  0  0
    8.9946   -1.5239   -0.6955 C   0  0  0  0  0
    9.1065   -2.3247    0.4477 C   0  0  0  0  0
    8.2285   -2.1102    1.5157 C   0  0  0  0  0
    7.2491   -1.1198    1.4367 C   0  0  0  0  0
   10.1114   -3.4474    0.5055 C   0  0  0  0  0
    9.5052   -4.7514   -0.0191 C   0  0  0  0  0
   10.5025   -5.9039    0.0548 C   0  0  0  0  0
    9.8962   -7.1979   -0.4727 C   0  0  0  0  0
   10.8478   -8.2493   -0.3787 O   0  0  0  0  0
    4.5140   -0.2029   -2.6276 C   0  0  0  0  0
    3.7934    0.9864   -3.2255 C   0  0  0  0  0
    4.3110    2.2816   -3.0742 C   0  0  0  0  0
    3.6364    3.3848   -3.5999 C   0  0  0  0  0
    2.4338    3.2080   -4.2798 C   0  0  0  0  0
    1.9082    1.9277   -4.4391 C   0  0  0  0  0
    2.5850    0.8228   -3.9180 C   0  0  0  0  0
    1.7703   -2.8134   -1.0462 H   0  0  0  0  0
    2.7039   -2.3556   -2.4757 H   0  0  0  0  0
    1.3437   -1.3149   -1.9311 H   0  0  0  0  0
    1.0700   -1.6808    0.9359 H   0  0  0  0  0
    2.0186   -1.3744    2.2891 H   0  0  0  0  0
    5.9795    1.2971    1.1151 H   0  0  0  0  0
    6.2131    1.4098   -0.6277 H   0  0  0  0  0
    7.9417    0.0689   -1.6775 H   0  0  0  0  0
    9.6622   -1.6780   -1.5398 H   0  0  0  0  0
    8.2843   -2.7270    2.4096 H   0  0  0  0  0
    6.5564   -0.9866    2.2668 H   0  0  0  0  0
   10.4561   -3.5763    1.5394 H   0  0  0  0  0
   10.9990   -3.1772   -0.0800 H   0  0  0  0  0
    9.1774   -4.6167   -1.0578 H   0  0  0  0  0
    8.6097   -5.0068    0.5620 H   0  0  0  0  0
   10.8347   -6.0544    1.0895 H   0  0  0  0  0
   11.4053   -5.6622   -0.5194 H   0  0  0  0  0
    9.5915   -7.0982   -1.5197 H   0  0  0  0  0
    9.0177   -7.4846    0.1139 H   0  0  0  0  0
   11.6115   -8.0030   -0.9277 H   0  0  0  0  0
    4.3325   -1.0913   -3.2433 H   0  0  0  0  0
    5.5950   -0.0325   -2.7052 H   0  0  0  0  0
    5.2451    2.4417   -2.5423 H   0  0  0  0  0
    4.0478    4.3830   -3.4735 H   0  0  0  0  0
    1.9059    4.0682   -4.6832 H   0  0  0  0  0
    0.9691    1.7903   -4.9685 H   0  0  0  0  0
    2.1596   -0.1669   -4.0581 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
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 26 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL112309

>  <PubChem CID>
44341318

>  <Formula>
C22H27N3O

>  <Molecular Weight>
349.478000

>  <IUPAC Name>
4-[4-[(2-amino-5-benzyl-1-methylimidazol-4-yl)methyl]phenyl]butan-1-ol

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C(=C(N=C1N)CC2=CC=C(C=C2)CCCCO)CC3=CC=CC=C3

>  <Isomeric SMILES>
CN1C(=C(N=C1N)CC2=CC=C(C=C2)CCCCO)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C22H27N3O/c1-25-21(16-18-8-3-2-4-9-18)20(24-22(25)23)15-19-12-10-17(11-13-19)7-5-6-14-26/h2-4,8-13,26H,5-7,14-16H2,1H3,(H2,23,24)

>  <InChI Key>
DVCXAZMAWLJHDX-UHFFFAOYSA-N

