
 CHEMBL2021418

 59 60  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 Li  0  0  0  0  0
    1.0000    0.0000    0.0000 Li  0  0  0  0  0
    9.7975    1.1649   -4.4512 C   0  0  0  0  0
    8.7594    0.5804   -5.3939 C   0  0  0  0  0
    8.2336   -0.8000   -4.9781 C   0  0  0  0  0
    7.6882   -0.9549   -3.5481 C   0  0  0  0  0
    6.4577   -0.1462   -3.2794 C   0  0  0  0  0
    6.2755    1.0781   -3.7335 N   0  0  0  0  0
    5.0124    1.4606   -3.3726 C   0  0  0  0  0
    4.4271    0.4634   -2.6340 C   0  0  0  0  0
    5.3684   -0.5451   -2.5187 N   0  0  0  0  0
    5.1724   -1.8474   -1.8496 C   0  0  0  0  0
    5.1436   -1.8388   -0.3128 C   0  0  0  0  0
    4.1429   -2.4647    0.5245 C   0  0  0  0  0
    4.2652   -2.3828    1.9307 C   0  0  0  0  0
    5.4442   -1.8815    2.5202 C   0  0  0  0  0
    6.4048   -1.2802    1.7163 C   0  0  0  0  0
    6.2429   -1.2305    0.3394 C   0  0  0  0  0
    3.0868   -2.8846    2.5416 N   0  0  0  0  0
    2.2662   -3.3207    1.5137 C   0  0  0  0  0
    2.9584   -3.2365    0.3244 C   0  0  0  0  0
    2.3542   -3.9298   -1.3274 Br  0  0  0  0  0
    0.4169   -3.6959    1.5874 Br  0  0  0  0  0
    2.7421   -2.7291    3.9410 C   0  0  0  0  0
    3.1406   -1.5217    4.5636 C   0  0  0  0  0
    2.8371   -1.2349    5.8976 C   0  0  0  0  0
    2.0890   -2.1286    6.6419 C   0  0  0  0  0
    1.6658   -3.3153    6.0503 C   0  0  0  0  0
    1.9932   -3.6479    4.7105 C   0  0  0  0  0
    1.5653   -4.9817    4.3083 C   0  0  0  0  0
    2.3148   -5.8974    3.6869 N   0  0  0  0  0
    1.4581   -6.9400    3.6843 N   0  0  0  0  0
    0.2621   -6.7169    4.2409 N   0  0  0  0  0
    0.3176   -5.4652    4.6592 N   0  0  0  0  0
    3.0920    0.4565   -2.1039 C   0  0  0  0  0
    2.6535   -0.6595   -1.6928 O   0  0  0  0  0
    2.4275    1.5222   -1.9278 O   0  0  0  0  0
    4.3627    2.9346   -3.9259 Cl  0  0  0  0  0
    1.0000    0.0000    0.0000 O   0  0  0  0  0
    2.2106   -0.3857   -0.0674 H   0  0  0  0  0
   10.1373    2.1362   -4.8259 H   0  0  0  0  0
   10.6692    0.5082   -4.3742 H   0  0  0  0  0
    9.3902    1.3250   -3.4489 H   0  0  0  0  0
    9.2082    0.4886   -6.3911 H   0  0  0  0  0
    7.9341    1.2897   -5.5104 H   0  0  0  0  0
    9.0533   -1.5200   -5.0987 H   0  0  0  0  0
    7.4570   -1.0983   -5.6947 H   0  0  0  0  0
    8.4543   -0.6941   -2.8109 H   0  0  0  0  0
    7.4806   -2.0202   -3.4172 H   0  0  0  0  0
    5.9945   -2.5050   -2.1392 H   0  0  0  0  0
    4.2833   -2.2789   -2.3006 H   0  0  0  0  0
    5.6108   -1.9321    3.5936 H   0  0  0  0  0
    7.2912   -0.8440    2.1729 H   0  0  0  0  0
    7.0159   -0.7323   -0.2458 H   0  0  0  0  0
    3.6701   -0.7463    4.0142 H   0  0  0  0  0
    3.1773   -0.3047    6.3470 H   0  0  0  0  0
    1.8378   -1.9129    7.6775 H   0  0  0  0  0
    1.0866   -4.0095    6.6626 H   0  0  0  0  0
    1.6988   -7.8468    3.3007 H   0  0  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 12 51  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 21  1  0  0  0
 14 15  1  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 17 18  2  0  0  0
 17 53  1  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  2  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 33 34  2  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 39 40  1  0  0  0
M  CHG  4   1   1   2   1  37  -1  39  -1
M  END

>  <Chemical Name>
CHEMBL2021418

>  <PubChem CID>
70685491

>  <Formula>
C24H20Br2ClLi2N7O3

>  <Molecular Weight>
663.608000

>  <IUPAC Name>
dilithium;2-butyl-5-chloro-3-[[2,3-dibromo-1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]imidazole-4-carboxylate;hydroxide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
[Li+].[Li+].CCCCC1=NC(=C(N1CC2=C3C(=CC=C2)N(C(=C3Br)Br)C4=CC=CC=C4C5=NNN=N5)C(=O)[O-])Cl.[OH-]

>  <Isomeric SMILES>
[Li+].[Li+].CCCCC1=NC(=C(N1CC2=C3C(=CC=C2)N(C(=C3Br)Br)C4=CC=CC=C4C5=NNN=N5)C(=O)[O-])Cl.[OH-]

>  <InChI Std. ID>
InChI=1S/C24H20Br2ClN7O2.2Li.H2O/c1-2-3-11-17-28-22(27)20(24(35)36)33(17)12-13-7-6-10-16-18(13)19(25)21(26)34(16)15-9-5-4-8-14(15)23-29-31-32-30-23;;;/h4-10H,2-3,11-12H2,1H3,(H,35,36)(H,29,30,31,32);;;1H2/q;2*+1;/p-2

>  <InChI Key>
DISYSSHCDIPHIA-UHFFFAOYSA-L

