
 CHEMBL2021415

 75 78  0  0  0  0  0  0  0  0999 V2000
    3.9111    0.6423    4.0359 C   0  0  0  0  0
    3.8270    0.5355    2.5207 C   0  0  0  0  0
    4.4599    1.7492    1.8422 C   0  0  0  0  0
    4.3862    1.6516    0.3145 C   0  0  0  0  0
    4.9106    2.9038   -0.3133 C   0  0  0  0  0
    4.1741    3.8959   -0.7741 N   0  0  0  0  0
    5.0025    4.9970   -0.7492 C   0  0  0  0  0
    6.3027    4.6202   -0.4839 C   0  0  0  0  0
    6.2451    3.2350   -0.4345 N   0  0  0  0  0
    7.3423    2.2929   -0.6651 C   0  0  0  0  0
    7.3676    1.9738   -2.1510 C   0  0  0  0  0
    6.7859    0.8050   -2.7151 C   0  0  0  0  0
    6.2441   -0.3797   -2.1527 C   0  0  0  0  0
    5.7501   -1.1485   -3.1748 C   0  0  0  0  0
    6.0317   -0.5398   -4.3835 N   0  0  0  0  0
    6.6519    0.6904   -4.1101 C   0  0  0  0  0
    7.0996    1.7171   -4.9648 C   0  0  0  0  0
    7.7800    2.7992   -4.4158 C   0  0  0  0  0
    7.9113    2.9255   -3.0415 C   0  0  0  0  0
    5.5100   -0.9925   -5.6332 C   0  0  0  0  0
    4.1558   -1.3929   -5.6436 C   0  0  0  0  0
    3.5015   -1.6664   -6.8458 C   0  0  0  0  0
    4.1847   -1.5441   -8.0497 C   0  0  0  0  0
    5.5352   -1.1926   -8.0489 C   0  0  0  0  0
    6.2224   -0.9502   -6.8432 C   0  0  0  0  0
    7.7244   -0.7749   -6.9336 C   0  0  0  0  0
    8.3587   -0.3673   -8.0607 N   0  0  0  0  0
    9.6508   -0.2179   -7.6928 N   0  0  0  0  0
    9.7925   -0.5859   -6.4032 N   0  0  0  0  0
    8.5921   -0.9705   -5.9135 N   0  0  0  0  0
    7.4816    5.4144   -0.3031 C   0  0  0  0  0
    8.6067    5.0654   -0.6205 O   0  0  0  0  0
    7.1883    6.5300    0.4030 O   0  0  0  0  0
    8.2653    7.0503    1.2008 C   0  0  0  0  0
    8.1088    6.4206    2.5852 C   0  0  0  0  0
    7.2115    6.8376    3.3264 O   0  0  0  0  0
    8.8862    5.3236    2.9458 N   0  0  0  0  0
    8.5494    4.6441    4.2002 C   0  0  0  0  0
    7.4194    3.6433    3.9996 C   0  0  0  0  0
   10.0681    4.8289    2.2346 C   0  0  0  0  0
   11.3552    5.4080    2.7975 C   0  0  0  0  0
    4.4096    6.5454   -1.1264 Cl  0  0  0  0  0
    4.4303    3.0817   -3.6262 K   0  0  0  0  0
    3.4404   -0.2275    4.5047 H   0  0  0  0  0
    3.3986    1.5404    4.3956 H   0  0  0  0  0
    4.9531    0.6857    4.3691 H   0  0  0  0  0
    2.7750    0.4509    2.2248 H   0  0  0  0  0
    4.3323   -0.3809    2.1950 H   0  0  0  0  0
    5.5078    1.8371    2.1559 H   0  0  0  0  0
    3.9537    2.6623    2.1819 H   0  0  0  0  0
    3.3442    1.5117    0.0031 H   0  0  0  0  0
    4.9358    0.7747   -0.0256 H   0  0  0  0  0
    7.1596    1.4024   -0.0574 H   0  0  0  0  0
    8.2838    2.7268   -0.3222 H   0  0  0  0  0
    6.2330   -0.6702   -1.1110 H   0  0  0  0  0
    5.2925   -2.1296   -3.1531 H   0  0  0  0  0
    7.0467    1.6301   -6.0478 H   0  0  0  0  0
    8.2505    3.5237   -5.0800 H   0  0  0  0  0
    8.4686    3.7810   -2.6636 H   0  0  0  0  0
    3.5773   -1.4574   -4.7253 H   0  0  0  0  0
    2.4568   -1.9670   -6.8443 H   0  0  0  0  0
    3.6841   -1.7555   -8.9913 H   0  0  0  0  0
    6.0717   -1.1626   -8.9979 H   0  0  0  0  0
    8.1126    8.1302    1.3011 H   0  0  0  0  0
    9.2500    6.9174    0.7510 H   0  0  0  0  0
    8.2523    5.3859    4.9498 H   0  0  0  0  0
    9.4363    4.1319    4.5883 H   0  0  0  0  0
    6.5112    4.1350    3.6355 H   0  0  0  0  0
    7.1803    3.1435    4.9432 H   0  0  0  0  0
    7.6985    2.8792    3.2665 H   0  0  0  0  0
   10.0229    5.0808    1.1804 H   0  0  0  0  0
   10.0762    3.7346    2.2968 H   0  0  0  0  0
   11.3465    6.5014    2.7484 H   0  0  0  0  0
   12.2141    5.0447    2.2243 H   0  0  0  0  0
   11.4983    5.1187    3.8430 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  2 48  1  0  0  0
  3  4  1  0  0  0
  3 49  1  0  0  0
  3 50  1  0  0  0
  4  5  1  0  0  0
  4 51  1  0  0  0
  4 52  1  0  0  0
  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 42  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 53  1  0  0  0
 10 54  1  0  0  0
 11 19  1  0  0  0
 11 12  2  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 55  1  0  0  0
 14 15  1  0  0  0
 14 56  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 57  1  0  0  0
 18 19  2  0  0  0
 18 58  1  0  0  0
 19 59  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 60  1  0  0  0
 22 23  2  0  0  0
 22 61  1  0  0  0
 23 24  1  0  0  0
 23 62  1  0  0  0
 24 25  2  0  0  0
 24 63  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 40  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 66  1  0  0  0
 38 67  1  0  0  0
 39 68  1  0  0  0
 39 69  1  0  0  0
 39 70  1  0  0  0
 40 41  1  0  0  0
 40 71  1  0  0  0
 40 72  1  0  0  0
 41 73  1  0  0  0
 41 74  1  0  0  0
 41 75  1  0  0  0
M  CHG  2  28  -1  43   1
M  END

>  <Chemical Name>
CHEMBL2021415

>  <PubChem CID>
70689709

>  <Formula>
C30H32ClKN8O3

>  <Molecular Weight>
627.187000

>  <IUPAC Name>
potassium;[2-(diethylamino)-2-oxoethyl] 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>
8

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

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

>  <InChI Std. ID>
InChI=1S/C30H32ClN8O3.K/c1-4-7-15-25-32-28(31)27(30(41)42-19-26(40)37(5-2)6-3)39(25)18-20-11-10-14-23-21(20)16-17-38(23)24-13-9-8-12-22(24)29-33-35-36-34-29;/h8-14,16-17H,4-7,15,18-19H2,1-3H3;/q-1;+1

>  <InChI Key>
AVZKEGWHBPQYRD-UHFFFAOYSA-N

