
 CHEMBL295799

 64 65  0  0  0  0  0  0  0  0999 V2000
    1.8479   -0.3282   -1.2557 C   0  0  0  0  0
    2.4611    0.2160    0.0244 C   0  0  0  0  0
    3.0330    1.6022   -0.1576 C   0  0  0  0  0
    2.2375    2.7216    0.1435 C   0  0  0  0  0
    2.7380    4.0180    0.0030 C   0  0  0  0  0
    4.0651    4.1976   -0.3904 C   0  0  0  0  0
    4.8546    3.1000   -0.7366 C   0  0  0  0  0
    4.3472    1.8034   -0.6122 C   0  0  0  0  0
    5.0649    0.6888   -0.9648 O   0  0  0  0  0
    6.4279    0.6528   -0.5257 C   0  0  0  0  0
    6.5164    0.3227    0.9627 C   0  0  0  0  0
    7.9522    0.4268    1.4710 C   0  0  0  0  0
    8.0549   -0.0286    2.9284 C   0  0  0  0  0
    9.4764    0.1674    3.4680 C   0  0  0  0  0
    9.7409   -0.3964    4.8966 C   0  0  0  0  0
    8.7425    0.1977    5.9163 C   0  0  0  0  0
    9.5551   -1.9321    4.9126 C   0  0  0  0  0
   11.1609   -0.0394    5.2816 C   0  0  0  0  0
   12.2336   -0.7969    4.9590 N   0  0  0  0  0
   13.2882   -0.0974    5.4394 N   0  0  0  0  0
   12.8481    1.0512    6.0009 N   0  0  0  0  0
   11.5001    1.1166    5.8952 N   0  0  0  0  0
    4.6173    5.4498   -0.4167 O   0  0  0  0  0
    1.8833    5.0299    0.3549 O   0  0  0  0  0
    1.7210    6.0426   -0.6467 C   0  0  0  0  0
    0.5307    5.7052   -1.5471 C   0  0  0  0  0
    0.2998    6.7361   -2.6666 C   0  0  0  0  0
    1.4700    6.7967   -3.6518 C   0  0  0  0  0
   -0.9874    6.4025   -3.4235 C   0  0  0  0  0
    1.4402   -1.3292   -1.0819 H   0  0  0  0  0
    2.5913   -0.4000   -2.0562 H   0  0  0  0  0
    1.0334    0.3131   -1.6083 H   0  0  0  0  0
    3.2394   -0.4663    0.3874 H   0  0  0  0  0
    1.6992    0.2345    0.8138 H   0  0  0  0  0
    1.2172    2.5871    0.4951 H   0  0  0  0  0
    5.8551    3.2668   -1.1164 H   0  0  0  0  0
    6.9750    1.5658   -0.7790 H   0  0  0  0  0
    6.9129   -0.1495   -1.0947 H   0  0  0  0  0
    6.1212   -0.6874    1.1268 H   0  0  0  0  0
    5.8738    0.9945    1.5436 H   0  0  0  0  0
    8.2940    1.4656    1.3818 H   0  0  0  0  0
    8.6142   -0.1868    0.8478 H   0  0  0  0  0
    7.7628   -1.0820    2.9857 H   0  0  0  0  0
    7.3442    0.5438    3.5349 H   0  0  0  0  0
    9.6990    1.2438    3.4562 H   0  0  0  0  0
   10.1865   -0.2906    2.7654 H   0  0  0  0  0
    8.7364    1.2933    5.8858 H   0  0  0  0  0
    8.9943   -0.1049    6.9400 H   0  0  0  0  0
    7.7184   -0.1406    5.7243 H   0  0  0  0  0
   10.1422   -2.4182    4.1247 H   0  0  0  0  0
    8.5085   -2.2169    4.7620 H   0  0  0  0  0
    9.8695   -2.3599    5.8722 H   0  0  0  0  0
    5.5826    5.3638   -0.4810 H   0  0  0  0  0
    2.6190    6.2066   -1.2424 H   0  0  0  0  0
    1.5203    6.9804   -0.1167 H   0  0  0  0  0
   -0.3670    5.6312   -0.9189 H   0  0  0  0  0
    0.6676    4.7061   -1.9806 H   0  0  0  0  0
    0.1783    7.7285   -2.2151 H   0  0  0  0  0
    1.7063    5.8035   -4.0493 H   0  0  0  0  0
    2.3716    7.1974   -3.1787 H   0  0  0  0  0
    1.2354    7.4524   -4.4975 H   0  0  0  0  0
   -0.9252    5.4170   -3.8982 H   0  0  0  0  0
   -1.1812    7.1436   -4.2068 H   0  0  0  0  0
   -1.8486    6.4010   -2.7469 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  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 24  1  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 22  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
 29 64  1  0  0  0
M  CHG  1  22  -1
M  END

>  <Chemical Name>
CHEMBL295799

>  <PubChem CID>
91935023

>  <Formula>
C22H35N4O3-

>  <Molecular Weight>
403.547000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=CC(=C(C=C1OCCCCCC(C)(C)C2=NN=N[N-]2)O)OCCC(C)C

>  <Isomeric SMILES>
CCC1=CC(=C(C=C1OCCCCCC(C)(C)C2=NN=N[N-]2)O)OCCC(C)C

>  <InChI Std. ID>
InChI=1S/C22H35N4O3/c1-6-17-14-20(29-13-10-16(2)3)18(27)15-19(17)28-12-9-7-8-11-22(4,5)21-23-25-26-24-21/h14-16H,6-13H2,1-5H3,(H-,23,24,25,26,27)/q-1

>  <InChI Key>
FISULYREVULHOE-UHFFFAOYSA-N

