
 CHEMBL2079790

 77 82  0  0  0  0  0  0  0  0999 V2000
    6.0282   -1.2353   -0.1286 C   0  0  0  0  0
    4.8521   -1.3036   -1.1033 C   0  0  0  0  0
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    4.7831    2.2518   -1.7109 O   0  0  0  0  0
    3.4479    0.9669   -0.3275 N   0  0  0  0  0
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    3.5453   -1.3362   -0.3323 C   0  0  0  0  0
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    2.2731   -2.7017    1.3088 C   0  0  0  0  0
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    0.9849   -6.0617    1.3785 N   0  0  0  0  0
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    0.9385   -4.3256    2.7658 N   0  0  0  0  0
    0.6479   -3.5266    3.9493 C   0  0  0  0  0
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   -5.3903   -2.6892    1.4592 C   0  0  0  0  0
   -6.3650   -3.1379    0.6260 N   0  0  0  0  0
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   -4.8394   -4.6877    0.8729 N   0  0  0  0  0
   -4.3590   -3.5803    1.4779 N   0  0  0  0  0
   -0.0119   -6.5994    3.5954 C   0  0  0  0  0
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    2.8924    2.1265    0.3591 C   0  0  0  0  0
    3.7196    2.5110    1.5912 C   0  0  0  0  0
    4.8460    2.0363    1.7962 O   0  0  0  0  0
    3.1515    3.4368    2.4716 N   0  0  0  0  0
    1.9063    4.1553    2.2343 C   0  0  0  0  0
    3.9463    3.9064    3.5952 C   0  0  0  0  0
   -2.1927   -4.8566    0.5589 K   0  0  0  0  0
    6.9789   -1.1925   -0.6713 H   0  0  0  0  0
    6.0489   -2.1223    0.5147 H   0  0  0  0  0
    5.9716   -0.3604    0.5256 H   0  0  0  0  0
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    5.7991    0.0522   -2.4961 H   0  0  0  0  0
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    2.2472   -1.8350    1.9625 H   0  0  0  0  0
    2.3960   -5.8269   -1.0465 H   0  0  0  0  0
    3.4903   -3.7244   -1.7337 H   0  0  0  0  0
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    0.6480   -4.1808    4.8272 H   0  0  0  0  0
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    0.1858   -1.0288    2.8956 H   0  0  0  0  0
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   -0.7005   -8.0628    2.0193 H   0  0  0  0  0
   -1.5701   -8.2124    3.6094 H   0  0  0  0  0
    0.6429   -8.3822    4.7767 H   0  0  0  0  0
    1.5001   -8.2093    3.1836 H   0  0  0  0  0
    1.8748    1.8639    0.6622 H   0  0  0  0  0
    2.8614    2.9836   -0.3227 H   0  0  0  0  0
    1.2974    3.7079    1.4516 H   0  0  0  0  0
    2.1471    5.1821    1.9480 H   0  0  0  0  0
    1.3231    4.1630    3.1619 H   0  0  0  0  0
    4.7883    3.2443    3.8107 H   0  0  0  0  0
    3.3113    3.9637    4.4847 H   0  0  0  0  0
    4.3302    4.9030    3.3561 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  2 49  1  0  0  0
  3  4  1  0  0  0
  3 50  1  0  0  0
  3 51  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
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  6 39  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
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 44 77  1  0  0  0
M  CHG  2  33  -1  45   1
M  END

>  <Chemical Name>
CHEMBL2079790

>  <PubChem CID>
70691059

>  <Formula>
C33H32KN9O2

>  <Molecular Weight>
625.778000

>  <IUPAC Name>
potassium;2-[3-[2-cyclopropyl-3-[[4-[2-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]-N,N-dimethylacetamide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1CC(=O)N(N=C1C2=CC3=C(C=C2)N=C(N3CC4=CC=C(C=C4)C5=CC=CC=C5C6=N[N-]N=N6)C7CC7)CC(=O)N(C)C.[K+]

>  <Isomeric SMILES>
CC1CC(=O)N(N=C1C2=CC3=C(C=C2)N=C(N3CC4=CC=C(C=C4)C5=CC=CC=C5C6=N[N-]N=N6)C7CC7)CC(=O)N(C)C.[K+]

>  <InChI Std. ID>
InChI=1S/C33H32N9O2.K/c1-20-16-29(43)42(19-30(44)40(2)3)37-31(20)24-14-15-27-28(17-24)41(33(34-27)23-12-13-23)18-21-8-10-22(11-9-21)25-6-4-5-7-26(25)32-35-38-39-36-32;/h4-11,14-15,17,20,23H,12-13,16,18-19H2,1-3H3;/q-1;+1

>  <InChI Key>
ARMUTPYJBOKNOL-UHFFFAOYSA-N

