
 CHEMBL48667

 56 56  0  0  0  0  0  0  0  0999 V2000
    6.6203    4.0641   -2.1970 C   0  0  0  0  0
    6.8514    2.8046   -3.0157 C   0  0  0  0  0
    5.5769    2.0258   -3.2513 C   0  0  0  0  0
    4.8595    2.2313   -4.4436 C   0  0  0  0  0
    3.7033    1.5006   -4.6984 C   0  0  0  0  0
    3.2903    0.5221   -3.7993 C   0  0  0  0  0
    3.9574    0.3361   -2.5962 C   0  0  0  0  0
    5.1032    1.0877   -2.3098 C   0  0  0  0  0
    5.8364    0.9744   -1.1541 O   0  0  0  0  0
    5.6650   -0.2086   -0.3707 C   0  0  0  0  0
    6.3672   -1.3992   -1.0258 C   0  0  0  0  0
    5.6327   -2.7113   -0.7623 C   0  0  0  0  0
    6.3763   -3.8848   -1.4039 C   0  0  0  0  0
    5.5650   -5.1803   -1.2996 C   0  0  0  0  0
    6.2979   -6.4697   -1.7748 C   0  0  0  0  0
    6.8343   -6.3070   -3.2145 C   0  0  0  0  0
    7.5070   -6.7692   -0.8594 C   0  0  0  0  0
    5.3212   -7.6207   -1.7171 C   0  0  0  0  0
    4.4367   -7.9401   -2.6944 N   0  0  0  0  0
    4.0539   -9.1998   -2.3601 N   0  0  0  0  0
    4.3761   -9.4059   -1.0598 N   0  0  0  0  0
    4.9618   -8.2761   -0.5853 N   0  0  0  0  0
    2.2325   -0.2963   -4.0847 O   0  0  0  0  0
    3.0243    1.7155   -5.8679 O   0  0  0  0  0
    1.7946    2.4226   -5.6398 C   0  0  0  0  0
    1.9916    3.9132   -5.8487 C   0  0  0  0  0
    2.5152   -7.9563   -1.0814 Na  0  0  0  0  0
    7.5667    4.5943   -2.0480 H   0  0  0  0  0
    6.2042    3.8313   -1.2114 H   0  0  0  0  0
    5.9273    4.7435   -2.7043 H   0  0  0  0  0
    7.5935    2.1661   -2.5213 H   0  0  0  0  0
    7.2994    3.0752   -3.9802 H   0  0  0  0  0
    5.2042    2.9575   -5.1752 H   0  0  0  0  0
    3.5650   -0.4109   -1.9186 H   0  0  0  0  0
    4.6106   -0.3865   -0.1341 H   0  0  0  0  0
    6.1435   -0.0130    0.5966 H   0  0  0  0  0
    7.3921   -1.4603   -0.6387 H   0  0  0  0  0
    6.4683   -1.2524   -2.1075 H   0  0  0  0  0
    4.6185   -2.6496   -1.1751 H   0  0  0  0  0
    5.5353   -2.8776    0.3170 H   0  0  0  0  0
    7.3481   -3.9933   -0.9119 H   0  0  0  0  0
    6.5664   -3.6561   -2.4589 H   0  0  0  0  0
    4.6426   -5.0503   -1.8839 H   0  0  0  0  0
    5.2411   -5.3126   -0.2580 H   0  0  0  0  0
    6.0448   -5.9929   -3.9071 H   0  0  0  0  0
    7.2500   -7.2496   -3.5919 H   0  0  0  0  0
    7.6342   -5.5600   -3.2673 H   0  0  0  0  0
    7.2172   -6.7878    0.1979 H   0  0  0  0  0
    8.2963   -6.0179   -0.9689 H   0  0  0  0  0
    7.9527   -7.7427   -1.0966 H   0  0  0  0  0
    2.0683   -0.1873   -5.0403 H   0  0  0  0  0
    1.3667    2.2295   -4.6484 H   0  0  0  0  0
    1.0750    2.0475   -6.3755 H   0  0  0  0  0
    2.7074    4.3193   -5.1272 H   0  0  0  0  0
    1.0432    4.4459   -5.7329 H   0  0  0  0  0
    2.3912    4.1141   -6.8478 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  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 34  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
 26 54  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
M  CHG  2  20  -1  27   1
M  END

>  <Chemical Name>
CHEMBL48667

>  <PubChem CID>
44291031

>  <Formula>
C19H29N4NaO3

>  <Molecular Weight>
384.456000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=CC(=C(C=C1OCCCCCC(C)(C)C2=N[N-]N=N2)O)OCC.[Na+]

>  <Isomeric SMILES>
CCC1=CC(=C(C=C1OCCCCCC(C)(C)C2=N[N-]N=N2)O)OCC.[Na+]

>  <InChI Std. ID>
InChI=1S/C19H29N4O3.Na/c1-5-14-12-17(25-6-2)15(24)13-16(14)26-11-9-7-8-10-19(3,4)18-20-22-23-21-18;/h12-13H,5-11H2,1-4H3,(H-,20,21,22,23,24);/q-1;+1

>  <InChI Key>
BKJYIYRSAQYCPV-UHFFFAOYSA-N

