
 CHEMBL45460

 53 54  0  0  0  0  0  0  0  0999 V2000
   -4.5721    3.3811    4.8530 C   0  0  0  0  0
   -5.4199    3.6996    3.6304 C   0  0  0  0  0
   -6.1523    2.5948    2.8906 C   0  0  0  0  0
   -6.0822    1.2164    3.1550 C   0  0  0  0  0
   -6.8622    0.3250    2.3986 C   0  0  0  0  0
   -7.6155    0.7718    1.3106 C   0  0  0  0  0
   -7.6708    2.1261    1.0073 C   0  0  0  0  0
   -6.9589    3.0276    1.8132 C   0  0  0  0  0
   -8.4366    2.6912   -0.1408 C   0  0  0  0  0
   -8.8141    3.8647   -0.0985 O   0  0  0  0  0
   -8.6841    1.8418   -1.3586 C   0  0  0  0  0
   -8.3083   -0.1422    0.5698 O   0  0  0  0  0
   -5.2729    0.8059    4.1748 O   0  0  0  0  0
   -4.6528   -0.4826    4.0997 C   0  0  0  0  0
   -3.1964   -0.3697    3.6400 C   0  0  0  0  0
   -2.9855    0.0677    2.1852 C   0  0  0  0  0
   -3.6730   -0.7808    1.1102 C   0  0  0  0  0
   -3.2768   -2.2629    1.1229 C   0  0  0  0  0
   -4.0652   -3.1616    0.1194 C   0  0  0  0  0
   -3.8943   -2.6511   -1.3283 C   0  0  0  0  0
   -3.4446   -4.5806    0.1662 C   0  0  0  0  0
   -5.5226   -3.2312    0.5176 C   0  0  0  0  0
   -5.9570   -3.9127    1.6028 N   0  0  0  0  0
   -7.2957   -3.7234    1.6021 N   0  0  0  0  0
   -7.6347   -2.9303    0.5667 N   0  0  0  0  0
   -6.5158   -2.5299   -0.0779 N   0  0  0  0  0
   -5.1626    2.9012    5.6391 H   0  0  0  0  0
   -4.1620    4.3083    5.2689 H   0  0  0  0  0
   -3.7238    2.7397    4.5966 H   0  0  0  0  0
   -6.1726    4.4341    3.9463 H   0  0  0  0  0
   -4.7696    4.2047    2.9042 H   0  0  0  0  0
   -6.8985   -0.7347    2.6308 H   0  0  0  0  0
   -7.0147    4.0915    1.5850 H   0  0  0  0  0
   -7.7801    1.2912   -1.6326 H   0  0  0  0  0
   -8.9336    2.4958   -2.2002 H   0  0  0  0  0
   -9.5241    1.1655   -1.1897 H   0  0  0  0  0
   -7.8840   -1.0389    0.6405 H   0  0  0  0  0
   -5.1945   -1.2294    3.5171 H   0  0  0  0  0
   -4.6459   -0.8647    5.1278 H   0  0  0  0  0
   -2.6971   -1.3310    3.8061 H   0  0  0  0  0
   -2.6830    0.3597    4.2790 H   0  0  0  0  0
   -1.9070    0.0764    1.9849 H   0  0  0  0  0
   -3.3201    1.1057    2.0716 H   0  0  0  0  0
   -3.4202   -0.3456    0.1370 H   0  0  0  0  0
   -4.7525   -0.6852    1.2118 H   0  0  0  0  0
   -3.4108   -2.6688    2.1329 H   0  0  0  0  0
   -2.2026   -2.3309    0.9058 H   0  0  0  0  0
   -4.3427   -1.6638   -1.4821 H   0  0  0  0  0
   -4.3665   -3.3328   -2.0463 H   0  0  0  0  0
   -2.8335   -2.5755   -1.5941 H   0  0  0  0  0
   -3.4629   -5.0021    1.1781 H   0  0  0  0  0
   -2.3971   -4.5633   -0.1576 H   0  0  0  0  0
   -3.9842   -5.2745   -0.4896 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  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 33  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 26  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
M  CHG  1  26  -1
M  END

>  <Chemical Name>
CHEMBL45460

>  <PubChem CID>
86310951

>  <Formula>
C19H27N4O3-

>  <Molecular Weight>
359.450000

>  <IUPAC Name>
1-[5-ethyl-2-hydroxy-4-[6-methyl-6-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)heptoxy]phenyl]ethanone

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=C(C=C(C(=C1)C(=O)C)O)OCCCCCC(C)(C)C2=NN=N[N-]2

>  <Isomeric SMILES>
CCC1=C(C=C(C(=C1)C(=O)C)O)OCCCCCC(C)(C)C2=NN=N[N-]2

>  <InChI Std. ID>
InChI=1S/C19H28N4O3/c1-5-14-11-15(13(2)24)16(25)12-17(14)26-10-8-6-7-9-19(3,4)18-20-22-23-21-18/h11-12H,5-10H2,1-4H3,(H2,20,21,22,23,24,25)/p-1

>  <InChI Key>
FKBUCAKNDBEHSA-UHFFFAOYSA-M

