
 CHEMBL2079768

 77 80  0  0  0  0  0  0  0  0999 V2000
    4.0899    0.7559    4.4338 C   0  0  0  0  0
    3.9613    0.7047    2.9192 C   0  0  0  0  0
    4.5976    1.9272    2.2560 C   0  0  0  0  0
    4.4584    1.8699    0.7312 C   0  0  0  0  0
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    4.4672    4.0797   -0.4496 N   0  0  0  0  0
    5.4087    5.0866   -0.5318 C   0  0  0  0  0
    6.6718    4.6038   -0.2384 C   0  0  0  0  0
    6.4612    3.2385   -0.0692 N   0  0  0  0  0
    7.4324    2.1636   -0.2921 C   0  0  0  0  0
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    5.9066   -0.7417   -3.8721 N   0  0  0  0  0
    6.5714    0.4770   -3.6593 C   0  0  0  0  0
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    3.4620   -2.0376   -6.3424 C   0  0  0  0  0
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    8.3808   -0.8905   -7.4573 N   0  0  0  0  0
    9.6640   -0.7546   -7.0541 N   0  0  0  0  0
    9.7481   -1.0264   -5.7359 N   0  0  0  0  0
    8.5191   -1.3349   -5.2636 N   0  0  0  0  0
    7.9477    5.2604   -0.1051 C   0  0  0  0  0
    9.0076    4.6704    0.0572 O   0  0  0  0  0
    7.8129    6.6092   -0.0445 O   0  0  0  0  0
    8.8698    7.2446    0.6925 C   0  0  0  0  0
    8.9469    8.7568    0.3860 C   0  0  0  0  0
    7.7046    9.5507    0.7835 C   0  0  0  0  0
   10.1857    9.3783    1.0386 C   0  0  0  0  0
    8.8405    6.9440    2.1076 O   0  0  0  0  0
    7.6330    6.7763    2.7068 C   0  0  0  0  0
    6.5531    7.1436    2.2667 O   0  0  0  0  0
    7.7685    5.9308    3.9457 C   0  0  0  0  0
    8.2578    6.7174    5.1385 C   0  0  0  0  0
    4.9432    6.6451   -1.0357 Cl  0  0  0  0  0
    4.4910    3.0306   -3.1900 K   0  0  0  0  0
    3.6279   -0.1290    4.8833 H   0  0  0  0  0
    3.5921    1.6418    4.8409 H   0  0  0  0  0
    5.1409    0.7810    4.7388 H   0  0  0  0  0
    2.9002    0.6456    2.6510 H   0  0  0  0  0
    4.4410   -0.2095    2.5504 H   0  0  0  0  0
    5.6578    1.9811    2.5350 H   0  0  0  0  0
    4.1256    2.8419    2.6372 H   0  0  0  0  0
    3.3950    1.8534    0.4630 H   0  0  0  0  0
    4.8854    0.9410    0.3551 H   0  0  0  0  0
    7.1565    1.3211    0.3479 H   0  0  0  0  0
    8.4295    2.4776    0.0155 H   0  0  0  0  0
    6.0741   -0.7022   -0.5960 H   0  0  0  0  0
    5.0569   -2.2097   -2.5621 H   0  0  0  0  0
    6.9908    1.3051   -5.6410 H   0  0  0  0  0
    8.3044    3.1760   -4.7708 H   0  0  0  0  0
    8.5880    3.5135   -2.3646 H   0  0  0  0  0
    3.4503   -1.6492   -4.2465 H   0  0  0  0  0
    2.4161   -2.3334   -6.3593 H   0  0  0  0  0
    3.7335   -2.3128   -8.4626 H   0  0  0  0  0
    6.1235   -1.7334   -8.4186 H   0  0  0  0  0
    9.8223    6.8339    0.3313 H   0  0  0  0  0
    9.0473    8.8610   -0.7030 H   0  0  0  0  0
    7.5773    9.5881    1.8695 H   0  0  0  0  0
    6.8014    9.1254    0.3366 H   0  0  0  0  0
    7.7879   10.5851    0.4295 H   0  0  0  0  0
   10.1263    9.3420    2.1315 H   0  0  0  0  0
   10.2981   10.4265    0.7413 H   0  0  0  0  0
   11.0943    8.8493    0.7307 H   0  0  0  0  0
    8.4328    5.0873    3.7254 H   0  0  0  0  0
    6.7849    5.4957    4.1601 H   0  0  0  0  0
    9.2607    7.1177    4.9633 H   0  0  0  0  0
    8.2954    6.0717    6.0220 H   0  0  0  0  0
    7.5907    7.5573    5.3558 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  2 48  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  5  1  0  0  0
  4 52  1  0  0  0
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  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
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 10 55  1  0  0  0
 11 19  1  0  0  0
 11 12  2  0  0  0
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 12 13  1  0  0  0
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 18 19  2  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
 23 63  1  0  0  0
 24 25  2  0  0  0
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 25 26  1  0  0  0
 26 27  2  0  0  0
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 27 28  1  0  0  0
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 31 32  2  0  0  0
 33 34  1  0  0  0
 34 38  1  0  0  0
 34 35  1  0  0  0
 34 65  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
 35 66  1  0  0  0
 36 67  1  0  0  0
 36 68  1  0  0  0
 36 69  1  0  0  0
 37 70  1  0  0  0
 37 71  1  0  0  0
 37 72  1  0  0  0
 38 39  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 42  1  0  0  0
 41 73  1  0  0  0
 41 74  1  0  0  0
 42 75  1  0  0  0
 42 76  1  0  0  0
 42 77  1  0  0  0
M  CHG  2  28  -1  44   1
M  END

>  <Chemical Name>
CHEMBL2079768

>  <PubChem CID>
70682654

>  <Formula>
C31H33ClKN7O4

>  <Molecular Weight>
642.198000

>  <IUPAC Name>
potassium;(2-methyl-1-propanoyloxypropyl) 2-butyl-5-chloro-3-[[1-[2-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]indol-4-yl]methyl]imidazole-4-carboxylate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCC1=NC(=C(N1CC2=C3C=CN(C3=CC=C2)C4=CC=CC=C4C5=N[N-]N=N5)C(=O)OC(C(C)C)OC(=O)CC)Cl.[K+]

>  <Isomeric SMILES>
CCCCC1=NC(=C(N1CC2=C3C=CN(C3=CC=C2)C4=CC=CC=C4C5=N[N-]N=N5)C(=O)OC(C(C)C)OC(=O)CC)Cl.[K+]

>  <InChI Std. ID>
InChI=1S/C31H33ClN7O4.K/c1-5-7-15-25-33-28(32)27(30(41)43-31(19(3)4)42-26(40)6-2)39(25)18-20-11-10-14-23-21(20)16-17-38(23)24-13-9-8-12-22(24)29-34-36-37-35-29;/h8-14,16-17,19,31H,5-7,15,18H2,1-4H3;/q-1;+1

>  <InChI Key>
FZDSBJOHGSZPSZ-UHFFFAOYSA-N

