
 CHEMBL416259

 65 65  0  0  0  0  0  0  0  0999 V2000
    3.9743    3.5975    5.9865 C   0  0  0  0  0
    3.7852    4.6437    4.8990 C   0  0  0  0  0
    3.7157    4.0511    3.4904 C   0  0  0  0  0
    5.0312    3.4009    3.0647 C   0  0  0  0  0
    5.0228    3.0109    1.5858 C   0  0  0  0  0
    6.3334    2.6921    1.0997 O   0  0  0  0  0
    7.2865    3.6743    1.0937 C   0  0  0  0  0
    7.0883    5.0494    0.9606 C   0  0  0  0  0
    8.1680    5.9259    0.9254 C   0  0  0  0  0
    9.4780    5.4457    1.0022 C   0  0  0  0  0
    9.7054    4.0595    1.1518 C   0  0  0  0  0
    8.5976    3.1959    1.1915 C   0  0  0  0  0
   11.1212    3.5478    1.3641 C   0  0  0  0  0
   11.3526    2.0515    1.1636 C   0  0  0  0  0
   10.5866    6.2337    0.8502 O   0  0  0  0  0
   10.5047    7.6309    1.1421 C   0  0  0  0  0
   10.6761    8.4883   -0.1164 C   0  0  0  0  0
    9.5031    8.4004   -1.1009 C   0  0  0  0  0
    9.5926    9.4684   -2.1911 C   0  0  0  0  0
    8.6489    9.2686   -3.3888 C   0  0  0  0  0
    7.1155    9.4937   -3.2180 C   0  0  0  0  0
    6.8125   10.8198   -2.4930 C   0  0  0  0  0
    6.5116    9.6318   -4.6466 C   0  0  0  0  0
    6.4398    8.3295   -2.5287 C   0  0  0  0  0
    6.0299    7.1950   -3.1523 N   0  0  0  0  0
    4.9354    6.8517   -2.4252 N   0  0  0  0  0
    5.0606    7.4110   -1.2023 N   0  0  0  0  0
    6.1276    8.2406   -1.2136 N   0  0  0  0  0
    5.8368    5.5523    0.7553 O   0  0  0  0  0
    6.4240    5.2635   -1.7331 Na  0  0  0  0  0
    3.9630    4.0737    6.9711 H   0  0  0  0  0
    4.9298    3.0768    5.8820 H   0  0  0  0  0
    3.1700    2.8557    5.9577 H   0  0  0  0  0
    4.6018    5.3750    4.9542 H   0  0  0  0  0
    2.8568    5.1934    5.0959 H   0  0  0  0  0
    3.4747    4.8637    2.7943 H   0  0  0  0  0
    2.8990    3.3231    3.4263 H   0  0  0  0  0
    5.2258    2.4984    3.6576 H   0  0  0  0  0
    5.8570    4.0826    3.2894 H   0  0  0  0  0
    4.5255    3.7347    0.9356 H   0  0  0  0  0
    4.4312    2.0935    1.4794 H   0  0  0  0  0
    7.9656    6.9828    0.8044 H   0  0  0  0  0
    8.7313    2.1231    1.3146 H   0  0  0  0  0
   11.4156    3.8051    2.3859 H   0  0  0  0  0
   11.7994    4.0709    0.6810 H   0  0  0  0  0
   10.7844    1.4521    1.8818 H   0  0  0  0  0
   12.4106    1.8151    1.3110 H   0  0  0  0  0
   11.0731    1.7385    0.1514 H   0  0  0  0  0
   11.3531    7.8427    1.8038 H   0  0  0  0  0
    9.6153    7.9142    1.7153 H   0  0  0  0  0
   11.5928    8.1880   -0.6379 H   0  0  0  0  0
   10.8033    9.5320    0.1963 H   0  0  0  0  0
    8.5781    8.5584   -0.5447 H   0  0  0  0  0
    9.4738    7.4010   -1.5520 H   0  0  0  0  0
   10.6177    9.4708   -2.5857 H   0  0  0  0  0
    9.4438   10.4610   -1.7490 H   0  0  0  0  0
    8.8309    8.2739   -3.8176 H   0  0  0  0  0
    8.9974    9.9831   -4.1514 H   0  0  0  0  0
    7.1897   10.8316   -1.4638 H   0  0  0  0  0
    5.7321   11.0055   -2.4408 H   0  0  0  0  0
    7.2642   11.6699   -3.0226 H   0  0  0  0  0
    6.7465    8.7618   -5.2714 H   0  0  0  0  0
    6.9064   10.5158   -5.1626 H   0  0  0  0  0
    5.4200    9.7299   -4.6129 H   0  0  0  0  0
    5.8304    6.5329    0.6629 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 59  1  0  0  0
 22 60  1  0  0  0
 22 61  1  0  0  0
 23 62  1  0  0  0
 23 63  1  0  0  0
 23 64  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 29 65  1  0  0  0
M  CHG  2  26  -1  30   1
M  END

>  <Chemical Name>
CHEMBL416259

>  <PubChem CID>
44291011

>  <Formula>
C22H35N4NaO3

>  <Molecular Weight>
426.537000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCOC1=C(C=C(C(=C1)CC)OCCCCCC(C)(C)C2=N[N-]N=N2)O.[Na+]

>  <Isomeric SMILES>
CCCCCOC1=C(C=C(C(=C1)CC)OCCCCCC(C)(C)C2=N[N-]N=N2)O.[Na+]

>  <InChI Std. ID>
InChI=1S/C22H35N4O3.Na/c1-5-7-10-13-29-20-15-17(6-2)19(16-18(20)27)28-14-11-8-9-12-22(3,4)21-23-25-26-24-21;/h15-16H,5-14H2,1-4H3,(H-,23,24,25,26,27);/q-1;+1

>  <InChI Key>
DBTJJXJARBMHKJ-UHFFFAOYSA-N

