Mercurial > repos > bgruening > chembl
changeset 3:8b6ba267714b draft
"planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 515aded04abf81089ebecf6fc6841447bd519b2f"
| author | bgruening |
|---|---|
| date | Wed, 01 Apr 2020 07:04:25 -0400 |
| parents | f56492688f43 |
| children | 59eea7d0d720 |
| files | chembl.xml test-data/out3.smi |
| diffstat | 2 files changed, 584 insertions(+), 74 deletions(-) [+] |
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--- a/chembl.xml Fri Sep 06 07:50:15 2019 -0400 +++ b/chembl.xml Wed Apr 01 07:04:25 2020 -0400 @@ -1,7 +1,10 @@ -<tool id="chembl" name="Search ChEMBL database" version="0.1.0"> +<tool id="chembl" name="Search ChEMBL database" version="@VERSION@"> + <macros> + <token name="@VERSION@">0.10.1</token> + </macros> <description>for compounds which are similar to a SMILES string</description> <requirements> - <requirement type="package" version="0.9.31">chembl_webresource_client</requirement> + <requirement type="package" version="@VERSION@">chembl_webresource_client</requirement> </requirements> <command detect_errors="exit_code"><![CDATA[ python -W ignore '$__tool_directory__/chembl.py'
--- a/test-data/out3.smi Fri Sep 06 07:50:15 2019 -0400 +++ b/test-data/out3.smi Wed Apr 01 07:04:25 2020 -0400 @@ -1,72 +1,579 @@ -COc1ncc(cc1c2ncc(cc2[C@@H]3CC[C@H]4[C@H](OC(=O)N34)c5cc(cc(c5)C(F)(F)F)C(F)(F)F)C(F)(F)F)c6ccc(cc6C)C(=O)O CHEMBL3657536 -CN1CCC[C@@]1(O)c2cccnc2 CHEMBL3544720 -CN1CCC[C@H]1c2ccc[n+](CCCC#Cc3cc(cc(c3)C#CCCC[n+]4cccc(c4)[C@@H]5CCCN5C)C#CCCC[n+]6cccc(c6)[C@@H]7CCCN7C)c2 CHEMBL1185865 -CN1CCC[C@H]1c2ccc[n+](CCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2 CHEMBL1179917 -CN1C[C@@H](Cc2ccccc2)C[C@H]1c3cccnc3 CHEMBL420694 -CC1CCN(C)[C@@H]1c2cccnc2 CHEMBL119019 -C[C@H]1C[C@H](N(C)C1)c2cccnc2 CHEMBL432837 -CN1C(=O)CC[C@@]1(O)c2cccnc2 CHEMBL3544599 -C[C@@H]1CC[C@H](N1C)c2cccnc2 CHEMBL118038 -CO[C@H]1C[C@H](N(C)C1)c2cccnc2 CHEMBL326597 -CCCC[C@@H]1CC[C@H](N1C)c2cccnc2 CHEMBL119574 -CN1[C@@H](CCC1=O)c2ccc[n+]([O-])c2 CHEMBL3544793 -CN1C[C@@H](CF)C[C@H]1c2cccnc2 CHEMBL116706 -CN1C[C@@H](CO)C[C@H]1c2cccnc2 CHEMBL118849 -CN1C[C@@H](O)C[C@H]1c2cccnc2 CHEMBL117339 -CC[C@H]1C[C@H](N(C)C1)c2cccnc2 CHEMBL115793 -CN1CCC[C@H]1c2cncc(c2)C#C CHEMBL111659 -CN1CCC(CO)[C@H]1c2cccnc2 CHEMBL325426 -CN1CC[C@H]2CCc3ncccc3[C@@H]12 CHEMBL281410 -CN1[C@@H](CC[C@@H]1c2ccccc2)c3cccnc3 CHEMBL443018 -CN1CCC[C@H]1c2ccc[n+](CCCCc3ccc(CCCC[n+]4cccc(c4)[C@@H]5CCCN5C)cc3)c2 CHEMBL1182422 -CN1CCC[C@H]1c2ccc[n+](c2)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O CHEMBL3544704 -CN1[C@@H](CCC1=O)c2ccc[n+](c2)C3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)C CHEMBL3559662 -CN1CCC[C@H]1c2ccc[n+](CCCCCc3ccccc3CCCCC[n+]4cccc(c4)[C@@H]5CCCN5C)c2 CHEMBL1182431 -COC[C@H]1C[C@H](N(C)C1)c2cccnc2 CHEMBL119227 -CN1C[C@H](CO)C[C@H]1c2cccnc2 CHEMBL434607 -CCCCCCCCCC[n+]1cccc(c1)[C@@H]2CCCN2C CHEMBL1179042 -CCCCCCCCCC[n+]1cccc2c1CC[C@]3(C)CCN(C)[C@]23C CHEMBL1183842 -CN1[C@H](CC[C@H]1c2cccnc2)C#N CHEMBL84210 -CN1C[C@@H](C[C@H]1c2cccnc2)C#N CHEMBL119352 -COc1ccc(cc1c2ncc(cc2[C@@H]3CC[C@H]4[C@H](OC(=O)N34)c5cc(cc(c5)C(F)(F)F)C(F)(F)F)C(F)(F)F)c6c(C)cc(cc6C)C(=O)O CHEMBL3657535 -CCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12 CHEMBL1185506 -CCCCCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12 CHEMBL1179033 -CN1[C@@H](CCC1=O)c2ccc[n+](C)c2 CHEMBL3544791 -CN1CCC[C@H]1c2ccc[n+](CCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2 CHEMBL1179945 -CN1[C@@H](CCC1=O)c2cccnc2 CHEMBL578211 -CN1[C@@H](CC[C@H]1c2cccnc2)C#N CHEMBL81899 -C[C@H]1CC[C@H](N1C)c2cccnc2 CHEMBL116645 -CC1CN(C)[C@@H](C1C)c2cccnc2 CHEMBL334222 -CSC[C@H]1C[C@H](N(C)C1)c2cccnc2 CHEMBL119144 -CN1CCC[C@H]1c2cccnc2 CHEMBL3 -CN1CCC[C@H]1c2ccc[n+](CCCCCCCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2 CHEMBL1179025 -CN1CC[C@H]2CCc3c(ccc[n+]3[BH2-]C#N)[C@@H]12 CHEMBL277416 -CN1CCC[C@H]1c2ccc[n+](CCCC#Cc3cccc(c3)C#CCCC[n+]4cccc(c4)[C@@H]5CCCN5C)c2 CHEMBL1185135 -COCCOc1ncccc1[C@@H]2C(C(=O)C(C)C)C(=O)C(=O)N2c3ccc(cc3)c4ccsc4 CHEMBL3674905 -C[N+]1([O-])CCC[C@H]1c2cccnc2 CHEMBL3544718 -CN1C[C@H](C[C@H]1c2cccnc2)OS(=O)(=O)C CHEMBL119186 -CN1CCC[C@H]1c2ccc[n+](CCCC#Cc3ccccc3C#CCCC[n+]4cccc(c4)[C@@H]5CCCN5C)c2 CHEMBL1182432 -CCCCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12 CHEMBL1185915 -CN1CCC[C@H]1c2ccc[n+](CCCCCc3cc(CCCCC[n+]4cccc(c4)[C@@H]5CCCN5C)cc(CCCCC[n+]6cccc(c6)[C@@H]7CCCN7C)c3)c2 CHEMBL1182507 -CN1CCC[C@H]1c2ccc[n+](CCCCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2 CHEMBL1179942 -Cc1cncc(c1)[C@@H]2CCC[N+]2(C)[O-] CHEMBL3640778 -O=S(=O)(Nc1ncns1)c2ccc3c(cccc3c2)N4CCC[C@H]4c5cccnc5 CHEMBL3692144 -CCCC[C@H]1CC[C@H](N1C)c2cccnc2 CHEMBL119581 -CCCCCCCCCCCC[n+]1cccc(c1)[C@@H]2CCCN2C CHEMBL1179038 -CN1CCC[C@H]1c2ccc[n+]([BH2-]C#N)c2 CHEMBL282473 -COCC1CCN(C)[C@@H]1c2cccnc2 CHEMBL119020 -CN1CCC[C@H]1c2ccc[n+](CCCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2 CHEMBL1179963 -CCCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12 CHEMBL1185930 -CN1CCC(CF)[C@H]1c2cccnc2 CHEMBL119016 -CN1[C@@H](CC[C@H]1c2cccnc2)c3ccccc3 CHEMBL116998 -C[N@+]1(CC[N@+]2(C)CCC[C@@H]2c3cccnc3)CCC[C@H]1c4cccnc4 CHEMBL1358826 -CN1[C@@H](C[C@@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)C1=O)c3cccnc3 CHEMBL3544598 -CN1C[C@@H](CC#N)C[C@H]1c2cccnc2 CHEMBL334001 -OCN1[C@@H](CCC1=O)c2cccnc2 CHEMBL3544621 -COCCOc1ncccc1[C@@H]2C(C(=O)C(C)C)C(=O)C(=O)N2c3ccc(cc3)c4ccc(C)s4 CHEMBL3679738 -Clc1ccc(OC[C@@H]2CN3C(=O)CC[C@@]3(O2)c4cccnc4)cc1 CHEMBL343159 -CN1CCC[C@H]1c2ccc[n+](CCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2 CHEMBL1183837 -COc1ncc(cc1c2ncc(cc2[C@@H]3CC[C@H]4[C@H](OC(=O)N34)c5cc(cc(c5)C(F)(F)F)C(F)(F)F)C(F)(F)F)c6c(C)cc(cc6C)C(=O)O CHEMBL3657533 -CN1C[C@H](C[C@H]1c2cccnc2)OC(=O)C CHEMBL419230 -CCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12 CHEMBL1179016 -Clc1ccc(OC[C@H]2CN3C(=O)CC[C@@]3(O2)c4cccnc4)cc1 CHEMBL442410 \ No newline at end of file +CN1CCCC1c1cnccc1N CHEMBL193763 +CC(C)(CO)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 CHEMBL3676006 +CN1CCC[C@H]1c1ccc[n+](CCCC#Cc2cc(C#CCCC[n+]3cccc([C@@H]4CCCN4C)c3)c(C#CCCC[n+]3cccc([C@@H]4CCCN4C)c3)cc2C#CCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-].[Br-].[Br-] CHEMBL2368590 +CN1CCCC1c1ccc(Br)nc1 CHEMBL58231 +CN1CCC[C@H]1c1ccc[n+](CCCCCCNCC2CCc3ccc(O)cc3O2)c1 CHEMBL3614072 +CN1[C@H](c2cccnc2)CC[C@@H]1c1ccccc1 CHEMBL443018 +O=C(N[C@@H]1CCC[C@H]1O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 CHEMBL3676007 +COCCOc1ncccc1[C@@H]1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 CHEMBL3674905 +CC1(NC(=O)c2cnn3ccc(N4CCC[C@@H]4c4cncc(F)c4)nc23)CC1 CHEMBL3675966 +CS(=O)(=O)N1CCC(NC(=O)c2cnn3ccc(N4CCCC4c4cncc(F)c4)nc23)CC1 CHEMBL3675945 +CN1CCCC1c1cccnc1 CHEMBL440464 +CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-] CHEMBL420649 +O=C(N[C@@H]1C2CC[C@@H](C2)[C@@H]1CO)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12 CHEMBL3676012 +O=C(N[C@H]1CC[C@H](O)C1)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12 CHEMBL3675979 +CN1C(=O)[C@@H](C(N)=O)C[C@@H]1c1cccnc1 CHEMBL3126036 +CCCCC/C=C/CCC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-] CHEMBL559110 +C[N@@+]1(Cc2ccc(Cl)c(Cl)c2)CCC[C@@H]1c1ccc[n+](Cc2ccc(Cl)c(Cl)c2)c1 CHEMBL1318824 +CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2[C@H](C)CN3C CHEMBL2409141 +CC1CN(C)[C@H](c2cccnc2)C1C CHEMBL334222 +CN1CCC[C@H]1c1ccc[n+](CCCC#Cc2cc(C#CCCC[n+]3cccc([C@@H]4CCCN4C)c3)cc(C#CCCC[n+]3cccc([C@@H]4CCCN4C)c3)c2)c1.[Br-].[Br-].[Br-] CHEMBL437574 +c1cc2c(cn1)[C@@H]1N3CCC1(CC3)C2 CHEMBL2111859 +CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1cccnc1Cl CHEMBL3674784 +COCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)c2)cc1 CHEMBL3674792 +COc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)Nc3cc(C)n[nH]3)c2n1 CHEMBL3676102 +COc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 CHEMBL3669826 +CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1cccnc1OCCO CHEMBL3669819 +C=CC[n+]1cccc([C@@H]2CCCN2C)c1.[I-] CHEMBL558518 +CCCCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21 CHEMBL1185915 +COCCOc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 CHEMBL3669795 +CN1CCCC1c1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)nc1 CHEMBL3674294 +CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-] CHEMBL3612361 +CCCCc1ccc(C2CCCN2C)cn1 CHEMBL320023 +CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)C1c1cccnc1OCCO CHEMBL3674760 +CN1CCC[C@H]1c1ccc[n+](CCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[I-].[I-] CHEMBL105440 +Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3cccnc3C(=O)OC(C)C)cc2)s1 CHEMBL3679770 +CCC[n+]1cccc([C@@H]2CCCN2C)c1 CHEMBL1197124 +CCCCC[n+]1cccc([C@@H]2CCCN2C)c1 CHEMBL3614075 +Cc1ccc(-c2cc(C(=O)N3CCCC3c3cccnc3)[nH]n2)o1 CHEMBL3485246 +CN1CCC[C@H]1c1ccc[n+](CCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[I-].[I-] CHEMBL104461 +CNC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3OC)nc12 CHEMBL3676024 +Cc1cncc(C2CCCN2C)c1 CHEMBL364003 +CC1(O)CN(C(=O)c2cnn3ccc(N4CCC[C@@H]4c4cncc(F)c4)nc23)C1 CHEMBL3675967 +CN1CCC[C@H]1c1ccc(Nc2ncc3cc(Br)c(=O)n(C4CCCC4)c3n2)nc1 CHEMBL3990288 +CCCCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-] CHEMBL55606 +COc1ncccc1C1C(C(=O)CC(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 CHEMBL3674964 +CC[C@H]1C[C@@H](c2cccnc2)N(C)C1 CHEMBL115793 +CCNC(=O)c1cc2c(N3CCCC3c3cccnc3)ccnc2[nH]1 CHEMBL4064004 +CN1CCC[C@H]1c1ccc[n+](CCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1 CHEMBL1183837 +CCOc1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 CHEMBL3674943 +CCCCC#CCCCCCC[n+]1cccc(C2CCCN2C)c1.[Br-] CHEMBL599540 +C#Cc1cncc([C@@H]2CCCN2C)c1 CHEMBL111659 +CCCCCCCCCC[n+]1cccc2c1CC[C@]1(C)CCN(C)[C@]21C CHEMBL1183842 +COCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 CHEMBL3674872 +COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(C5CCCN5C)cn4)c3c2)cc(Cl)c1O CHEMBL3674295 +CC(C)NC(=O)c1cnn2ccc(N3[C@H](CO)CC[C@@H]3c3cncc(F)c3)nc12 CHEMBL3676080 +O=C(c1cccs1)N1CCCC1c1ccc(-c2cccc(Cl)c2)nc1 CHEMBL1808866 +COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC[C@@H](O)CO)c2n1 CHEMBL3676021 +CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-] CHEMBL105342 +O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(N4CCCC4c4cccnc4)nc23)N1 CHEMBL3984229 +CN1C(=O)CC[C@H]1c1ccc[n+]([O-])c1 CHEMBL3544793 +Cn1cc(NC(=O)N2CCCC2c2cccnc2)ccc1=O CHEMBL3453894 +CCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-] CHEMBL538685 +O=C(NC1CC1)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 CHEMBL3675929 +Cc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC3CC3)c2n1 CHEMBL3676049 +O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)N1CC[C@H](O)C1 CHEMBL3944177 +COCCOc1ncccc1[C@@H]1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 CHEMBL3679738 +CCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1 CHEMBL1183372 +Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3cccnc3C(=O)NC(C)C)cc2)s1 CHEMBL3679837 +C=CS(=O)(=O)[C@H]1C[C@]2(C(=O)OC)CCC(=O)N2[C@H]1c1cccnc1 CHEMBL493120 +C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1 CHEMBL4297627 +CCO.CN1CCC[C@H]1c1cccnc1 CHEMBL3137669 +CCc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC3CCC(O)CC3)c2n1 CHEMBL3971680 +CN1CCC[C@H]1c1ccc[n+](CCCCCc2cc(CCCCC[n+]3cccc([C@@H]4CCCN4C)c3)c(CCCCC[n+]3cccc([C@@H]4CCCN4C)c3)cc2CCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-].[Br-].[Br-] CHEMBL449337 +CN1CCC[C@H]1c1ccc[n+]([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1 CHEMBL3544704 +CC(C)(CO)CNC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 CHEMBL3675999 +COc1ccc(CN2C(=O)CCC2c2cccnc2)cc1 CHEMBL3126032 +CN1CCC[C@H]1c1ccc[n+](CCCC#Cc2cc(C#CCCC[n+]3cccc([C@@H]4CCCN4C)c3)c(C#CCCC[n+]3cccc([C@@H]4CCCN4C)c3)cc2C#CCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1 CHEMBL2368834 +CN1CCC[C@H]1c1cccnc1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O CHEMBL151515 +Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)C1CCC1 CHEMBL1808881 +COc1ccnc(OC)c1C1CC(C)C(=O)N1Cc1cccc(-c2nc(Cl)cs2)c1 CHEMBL3943155 +COC(=O)N1CC[C@@H]2CCc3ccncc3[C@@H]21 CHEMBL224871 +CCc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)NCC(C)(C)O)c2n1 CHEMBL3676068 +CC(C)(C#N)NC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12 CHEMBL3675944 +CN1CCCC1c1cccnc1.O=S(=O)(O)O CHEMBL2142095 +CN1C(=O)[C@@H](O)C[C@@H]1c1cccnc1 CHEMBL3126033 +CC(C)(C)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 CHEMBL3675930 +O=C(N[C@@H]1CCC[C@@H]1O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 CHEMBL3676009 +CCN(C)C(=O)[C@H]1C[C@@](CC(C)C)(C(=O)OC)N(C)[C@H]1c1cccnc1 CHEMBL3475081 +Cc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 CHEMBL3669788 +CC1(NC(=O)c2cnn3ccc(N4[C@H](CO)CC[C@@H]4c4cncc(F)c4)nc23)CC1 CHEMBL3676079 +CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCC[C@@H]2c2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C CHEMBL2338711 +Cc1ncsc1CCC(=O)N1CCCC1c1cccnc1 CHEMBL3476252 +CN1C(=O)CCC1c1cccnc1 CHEMBL664 +CCN1CCCC1c1cccnc1 CHEMBL163042 +C[C@H](NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cn(C)c3=O)nc12)C1CC1 CHEMBL3676098 +CN1C(=S)CC[C@H]1c1cccnc1.C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C CHEMBL3114536 +CCCc1ccc(C2CCCN2C)cn1 CHEMBL103537 +c1cncc(C2CCCN2C2c3ccccc3Oc3ccccc32)c1 CHEMBL278775 +CCCCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-] CHEMBL441186 +COCCOc1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 CHEMBL3674772 +Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3cccnc3C(=O)N3CCCC3)cc2)s1 CHEMBL3679838 +CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCCC1c1cccnc1 CHEMBL158622 +O=C(NC1(CO)CC1)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12 CHEMBL3675981 +COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NCC(O)CO)c2n1 CHEMBL3676020 +COCCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 CHEMBL3679737 +C[C@@H](NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cn(C)c3=O)nc12)C1CC1 CHEMBL3676097 +CN1C[C@@H](OS(C)(=O)=O)C[C@H]1c1cccnc1 CHEMBL119186 +CCCCCCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C CHEMBL1183493 +CN1CC[C@H]2CCc3c(ccc[n+]3[BH2-]C#N)[C@H]21 CHEMBL277416 +CN1CCC2CCc3ccncc3C21 CHEMBL324227 +CCCC/C=C/CC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-] CHEMBL562649 +CN1CCCC1c1ccc(Nc2cc(-c3cc(F)cc(N4CCc5c(sc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1 CHEMBL3670116 +COc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 CHEMBL3669767 +CCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-] CHEMBL293527 +CC1(NC(=O)c2cnn3ccc(N4CCCC4c4cncc(F)c4)nc23)CCC1 CHEMBL3675976 +COc1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 CHEMBL3674810 +C[C@H](NC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12)C(F)(F)F CHEMBL3676004 +O=C(N[C@@H]1CCCC[C@H]1O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 CHEMBL3676010 +Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)N[C@H]3CN4CCC3CC4)c2n1 CHEMBL3676065 +CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-] CHEMBL54826 +CCCCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C.[I-] CHEMBL57108 +COCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 CHEMBL3674791 +O=C(NC1(C(F)(F)F)CC1)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 CHEMBL3675973 +CC1CCN(C)[C@@H]1c1cccnc1 CHEMBL119019 +O=C(NCC(F)CCl)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 CHEMBL3675972 +CNC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12 CHEMBL3675988 +CN1CCCC1c1ccc(C(=O)O)nc1 CHEMBL370709 +COCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 CHEMBL3679751 +O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC1c1cccnc1 CHEMBL560283 +CCc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC3CC3)c2n1 CHEMBL3676050 +CN1CCC[C@H]1c1ccc(Nc2ncc3cc(Br)c(=O)n(C4CCCC4)c3n2)nc1.Cl CHEMBL3972301 +CCCCCC[n+]1cccc([C@@H]2CCCN2C)c1 CHEMBL1194306 +CN1CCC[C@H]1c1ccc[n+](CCCC#Cc2ccccc2C#CCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-] CHEMBL238769 +O=S(=O)(Nc1ncns1)c1ccc2c(N3CCC[C@@H]3c3cccnc3)cccc2c1 CHEMBL3682682 +CN1CCCC1c1ccc(CC(O)c2ccccc2)nc1 CHEMBL363379 +COc1ccncc1C1CCCN1C CHEMBL370168 +c1ccc(CN2CCCC2c2cccnc2)cc1 CHEMBL163552 +COCCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 CHEMBL3679824 +CCCCCCC#CCC[n+]1cccc([C@@H]2CCCN2C)c1 CHEMBL1197164 +COCCNC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3C)nc12 CHEMBL3676059 +CN1CCCC1c1ccc(-c2ccccc2)nc1 CHEMBL350748 +COCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 CHEMBL3669816 +COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)N3CC(C)(O)C3)c2n1 CHEMBL3676018 +O=C(NCC(F)F)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 CHEMBL3676008 +Cc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC(C)(C)C)c2n1 CHEMBL3676051 +Cc1cc(-c2cccc(F)c2)ncc1C1CCCN1C(=O)c1cnccn1 CHEMBL1808889 +C[C@@H](NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)C1CC1 CHEMBL3675997 +COCCOc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 CHEMBL3669785 +O=C(NCCO)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12 CHEMBL3675986 +CCc1cc(NC(=O)c2cnn3ccc(N4CCCC4c4cc(F)cnc4OC)nc23)[nH]n1 CHEMBL3676105 +CN1CCC[C@H]1c1cccnc1.Cl CHEMBL225057 +C[C@@H]1CC[C@@H](c2cccnc2)N1C CHEMBL118038 +CN1CCCC1c1ccc[n+](CCCc2ccc(-c3ccc(CCC[n+]4cccc(C5CCCN5C)c4)cc3)cc2)c1.[Br-].[Br-] CHEMBL592152 +CN1CCCC1c1ccc(CCCc2ccccc2)nc1 CHEMBL361703 +CNC(=O)c1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 CHEMBL3679832 +O=C(NC1CCC1)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 CHEMBL3675975 +CN1C[C@@H](CC#N)C[C@H]1c1cccnc1 CHEMBL334001 +Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)Nc4ccc(F)cn4)c3n2)c1=O CHEMBL3676101 +CCCCCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C.[I-] CHEMBL52983 +Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3cccnc3OCCO)cc2)o1 CHEMBL3679749 +COCCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 CHEMBL3679826 +COc1cncc(C2CCCN2C)c1 CHEMBL303530 +COC1CN(C(=O)c2cnn3ccc(N4CCC[C@@H]4c4cncc(F)c4)nc23)C1 CHEMBL3675971 +O=C(NCC(F)(F)F)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 CHEMBL3676005 +Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)NC3CCC3)c2n1 CHEMBL3676053 +COc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 CHEMBL3669766 +C[C@@H](CO)NC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12 CHEMBL3675990 +CCCC[C@H]1CC[C@@H](c2cccnc2)N1C CHEMBL119581 +C[C@H]1C[C@@H](c2cccnc2)N(C)C1 CHEMBL432837 +O=C(NC1COC1)c1cc2c(N3CCCC3c3cccnc3)ccnc2[nH]1 CHEMBL4083992 +NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccnc3)cc2)c(Cl)c1 CHEMBL1921841 +Cc1ccc(NC(=O)c2cnn3ccc(N4CCC[C@@H]4c4cc(F)cn(C)c4=O)nc23)cn1 CHEMBL3676091 +CN1CCC[C@@H]1c1cccnc1.Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1 CHEMBL2448607 +COc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 CHEMBL3669765 +CN1CCC[C@H]1c1ccc[n+](CCCCCc2ccccc2CCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1 CHEMBL1182431 +CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-] CHEMBL56296 +CCOc1ccc(N2C(=O)C3=NCCNC(c4ccc(Cl)cc4)=C3C2c2cccnc2)cc1 CHEMBL1325781 +COc1ccnc(OC)c1C1CC(C)C(=O)N1Cc1ccc2oc3ccccc3c2c1 CHEMBL3985834 +CN1CCC[C@H]1c1ccc[n+](C)c1.[I-] CHEMBL541771 +CN1C(=S)CC[C@H]1c1cccnc1 CHEMBL3114543 +CN1CCC[C@H]1c1cccnc1.C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O CHEMBL3114538 +CC(C)(CF)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 CHEMBL3675946 +CCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-] CHEMBL559757 +O=C(C1CCC1)N1CCCC1c1ccc(-c2cccc(Cl)c2)nc1 CHEMBL1808871 +CN1C[C@@H](Cc2ccccc2)C[C@H]1c1cccnc1 CHEMBL420694 +COCc1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 CHEMBL3674842 +CCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1 CHEMBL1196877 +CN1CCC[C@H]1c1cccnc1.C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C CHEMBL3114539 +CC(C)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 CHEMBL3675968 +NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccnc3)cc2)c2ccccc12 CHEMBL4095563 +CCCc1cc(C(=O)N2CCCC2c2cccnc2)[nH]n1 CHEMBL3486295 +C=CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-] CHEMBL563663 +CN1CCC[C@H]1c1ccc[n+](CCCC#Cc2cccc(C#CCCC[n+]3cccc([C@@H]4CCCN4C)c3)c2)c1 CHEMBL1185135 +CN1C(=O)C(C(=O)O)C[C@@H]1c1cccnc1 CHEMBL3126035 +CC(=O)[C@H]1OC([n+]2cccc([C@@H]3CCC(=O)N3C)c2)[C@H](O)[C@@H](O)[C@@H]1O CHEMBL3559662 +Cc1cc(-c2cccc(Cl)c2)ncc1C1CC(F)CN1C(=O)c1cncs1 CHEMBL1808899 +CCN1C(=O)CCC1c1cccnc1 CHEMBL3126031 +COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC3CCC(O)CC3)c2n1 CHEMBL3904952 +CCOc1ncccc1C1C(C(=O)C2CCCC2)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 CHEMBL3679781 +CC(C)(O)CNC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12 CHEMBL3675985 +CCCC/C=C\CC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-] CHEMBL560330 +CCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 CHEMBL3674944 +CCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-] CHEMBL558517 +CC(NC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12)C1CC1 CHEMBL3675987 +CCCCCCC#CCC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-] CHEMBL561389 +CN1CCCC1c1ccc[n+](CCCc2ccc(-c3ccc(CCC[n+]4cccc(C5CCCN5C)c4)cc3)cc2)c1 CHEMBL1197966 +COc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cncs1 CHEMBL1808884 +CN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1 CHEMBL2165407 +C[C@H]1CC[C@@H](c2cccnc2)N1C CHEMBL116645 +Cc1cc(-c2cccc(F)c2)ncc1C1CCCN1C(=O)c1cncs1 CHEMBL1808888 +CNC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3C)nc12 CHEMBL3676054 +O=C(c1cnccn1)N1CCCC1c1ccc(-c2cccc(Cl)c2)nc1 CHEMBL1808870 +Nc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)N3CCC3)c2n1 CHEMBL3676086 +CO[C@H]1C[C@@H](c2cccnc2)N(C)C1 CHEMBL326597 +O=C1CC[C@@H](c2cccnc2)N1CO CHEMBL3544621 +c1cncc(C2C3CCN2CC3)c1 CHEMBL130814 +CCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C CHEMBL1183508 +CN1C(=[Se])CC[C@H]1c1cccnc1.C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL3114540 +CN1CCC[C@]12CCc1ccncc12 CHEMBL2112670 +Cc1cc(-c2cccc(Cl)c2)ncc1C1CC(O)CN1C(=O)c1cnccn1 CHEMBL1808898 +CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2c2ccc(OC)nc2)n2c1COCC2)c1ccccc1 CHEMBL4115509 +COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)N[C@H]3CC[C@H](O)C3)c2n1 CHEMBL3676025 +Cc1cc(-c2cccc(Cl)c2)ncc1C1CC(F)CN1C(=O)C1CCC1 CHEMBL1808900 +C[N+]1(CC[N+]2(C)CCCC2c2cccnc2)CCCC1c1cccnc1 CHEMBL1978965 +O=C(NC1CCC(O)CC1)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 CHEMBL3902802 +CC(C)(CF)NC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CO)nc12 CHEMBL3675956 +Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)C1CCS(=O)(=O)C1 CHEMBL1808882 +CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1 CHEMBL1179025 +CN1[C@H](C#N)CC[C@H]1c1cccnc1 CHEMBL81899 +CN1CCCC1c1ccc(/C=C/c2ccccc2)nc1 CHEMBL190678 +O=C(c1cncs1)N1CCCC1c1ccc(-c2cccc(Cl)c2)nc1 CHEMBL1808868 +CN1C[C@@H](CO)C[C@H]1c1cccnc1 CHEMBL118849 +CN1CCCC1c1ccc(O)nc1 CHEMBL72010 +CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1cccnc1OCC(=O)O CHEMBL3669834 +Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3cccnc3OC(C)C)cc2)o1 CHEMBL3679745 +COCC(O)CNC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12 CHEMBL3675993 +CN1CCC[C@@H]1c1cccnc1 CHEMBL9732 +CN1CCCC1c1ccc(Cl)nc1 CHEMBL70050 +CSC[C@H]1C[C@@H](c2cccnc2)N(C)C1 CHEMBL119144 +COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NCCCO)c2n1 CHEMBL3676019 +CN1CCCC1c1cncc(F)c1 CHEMBL62128 +CC(=O)N1CCCC1c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 CHEMBL3900434 +COC(=O)N1CC[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)c3cc(Cl)nc(Cl)c3[C@@H]21 CHEMBL224667 +CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)C1c1cccnc1OCCO CHEMBL3669808 +COC(=O)COCc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 CHEMBL3669821 +CN1C(=O)CC[C@@]1(O)c1cccnc1 CHEMBL3544599 +CC(C)(C)NC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CO)nc12 CHEMBL3675955 +Cc1cc(-c2cc(F)cc(Cl)c2)ncc1C1CCCN1C(=O)c1cnccn1 CHEMBL1808893 +O=C(c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)N1CC[C@H](O)C1 CHEMBL3676002 +O=C(NC1CC1)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CO)nc12 CHEMBL3675954 +O=C(N[C@H]1CCC[C@@H]1O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12 CHEMBL3675977 +O=C(N[C@H]1CCC[C@H]1O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12 CHEMBL3675978 +CN1CCC[C@H]1c1ccc[n+](CCCC#Cc2cccc(C#CCCC[n+]3cccc([C@@H]4CCCN4C)c3)c2)c1.[Br-].[Br-] CHEMBL391220 +CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1 CHEMBL1185546 +C=CCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1 CHEMBL1197169 +CCN1C(=S)N2CCCC2c2c1nc(-c1ccc(OC)c(O)c1)c(C#N)c2N1CCOCC1 CHEMBL3589378 +O=C(c1cc2c([nH]c1=O)CCC2)N1CCCC1c1cccnc1 CHEMBL3458802 +O=C(Nc1ccccc1F)N1CCCC1c1cccnc1 CHEMBL1870182 +COCCOc1ncccc1C1C(C(=O)C2CCCC2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 CHEMBL3679786 +CN1CCC[C@H]1c1ccc[n+](CCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1 CHEMBL1179917 +COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC3CCN(CCO)CC3)c2n1 CHEMBL3676030 +C=CC[n+]1cccc([C@@H]2CCCN2C)c1 CHEMBL1196878 +CCCCCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21 CHEMBL1179033 +CN1C[C@@H](O)C[C@H]1c1cccnc1 CHEMBL117339 +CCCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21 CHEMBL1185930 +COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NOCCOC(C)(C)C)c2n1 CHEMBL3676023 +NCCCNC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)c[nH]c3=O)nc12 CHEMBL3676016 +COCc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 CHEMBL3669833 +CCN1C(=S)N2CCCC2c2c1nc(-c1cccc(O)c1)c(C#N)c2N1CCOCC1 CHEMBL3589375 +CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)C1c1cccnc1OCCCO CHEMBL3679825 +Cc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NCCO)c2n1 CHEMBL3676056 +CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1cccnc1OCCO CHEMBL3669817 +CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ncccc4C4CCCN4C)ccc3OCC)nc12 CHEMBL2047881 +CC(NC(=O)c1cnn2ccc(N3C(c4cncc(F)c4)CCC3(C)CO)nc12)C(F)(F)F CHEMBL3676085 +CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1 CHEMBL1179963 +CNC(=O)COc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 CHEMBL3669837 +COc1ccc(C2CCCN2C)cn1 CHEMBL292114 +Cc1cc(C)nc(N2CCCC2c2cccnc2)n1 CHEMBL3436596 +CN1CCC[C@H]1c1cccnc1 CHEMBL3 +CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1cccnc1N1CCOCC1 CHEMBL3679789 +CN1[C@H](c2ccccc2)CC[C@H]1c1cccnc1 CHEMBL116998 +CC(C)(C)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)c[nH]c3=O)nc12 CHEMBL3676069 +CN1CCC[C@H]1c1ccc[n+](Cc2ccccc2)c1 CHEMBL1197228 +COc1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 CHEMBL3674853 +CC(=O)O[C@H]1C[C@@H](c2cccnc2)N(C)C1 CHEMBL419230 +Cc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 CHEMBL3669787 +COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NCC(C)(C)O)c2n1 CHEMBL3676029 +CN1CCC[C@H]1c1ccc[n+](CCCC#Cc2cc(C#CCCC[n+]3cccc([C@@H]4CCCN4C)c3)cc(C#CCCC[n+]3cccc([C@@H]4CCCN4C)c3)c2)c1 CHEMBL1185865 +COCCOc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 CHEMBL3669796 +CCCCCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-] CHEMBL55211 +CN1CC[C@@H]2CCc3ccncc3[C@@H]21 CHEMBL417278 +COC(=O)N1CC[C@@H]2CCc3ccnc(Cl)c3[C@@H]21 CHEMBL374612 +COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NCCO)c2n1 CHEMBL3676026 +O=CN1CCC[C@H]1c1cccnc1 CHEMBL3126024 +CC(C)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cn(C)c3=O)nc12 CHEMBL3676089 +C=CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1 CHEMBL1197241 +CN1CCC[C@@]12CCc1ccncc12 CHEMBL2111861 +Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1ccncc1 CHEMBL1808880 +NC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CO)nc12 CHEMBL3675957 +CN1CC[C@H]2CCc3ncccc3[C@H]21 CHEMBL281410 +Cc1cc(-c2cc(F)cc(Cl)c2)ncc1C1CCCN1C(=O)c1cncs1 CHEMBL1808892 +Cc1cc(-c2cccc(Cl)c2)ncc1C1CC(O)CN1C(=O)C1CCC1 CHEMBL1808897 +CCCC/C=C\CC[n+]1cccc([C@@H]2CCCN2C)c1 CHEMBL1197132 +COc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)c2)cc1 CHEMBL3674838 +CN1CCCC1c1ccc(F)nc1 CHEMBL72470 +COc1ccnc(OC)c1C1CC(C)C(=O)N1Cc1csc(-c2ccc(C)cc2)n1 CHEMBL3926444 +CN1CCC[C@H]1c1ccc[n+](CCCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-] CHEMBL3612359 +NC(=O)c1ccc(Oc2ccc(CN3CCC[C@@H]3c3cccnc3)cc2)c(Cl)c1 CHEMBL1921843 +Cc1cc(-c2cccc(Cl)c2)ncc1[C@H]1CCCN1C(=O)c1nccs1 CHEMBL1808901 +CN1CCC[C@H]1c1ccc[n+](CCCC#Cc2ccccc2C#CCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1 CHEMBL1182432 +COCC(C)NC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12 CHEMBL3675992 +NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccnc3)cc2)nc1 CHEMBL1921840 +Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)NC3(CO)CC3)c2n1 CHEMBL3676061 +COCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 CHEMBL3674761 +CCCCC/C=C/CCC[n+]1cccc([C@@H]2CCCN2C)c1 CHEMBL1197030 +CN1CCC[C@H]1c1cccnc1.CN1CCC[C@H]1c1cccnc1.O=S(=O)(O)O CHEMBL3182465 +CCCCCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C CHEMBL1178992 +Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)N[C@@H]4CCCC[C@H]4O)c3n2)c1=O CHEMBL3676096 +c1cc2c(cn1)[C@H]1N3CCC1(CC3)C2 CHEMBL2112676 +CCCCCOc1ccc(C[C@H](NC(=O)C2CC(=O)N(C)C2c2cccnc2)C(=O)O)cc1 CHEMBL352062 +CN1CCC[C@H]1c1ccc[n+](Cc2ccccc2)c1.[Br-] CHEMBL563268 +Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)NCC4CC4)c3n2)c1=O CHEMBL3676094 +CN1CCC[C@H]1c1ccc[n+]([BH2-]C#N)c1 CHEMBL282473 +CCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-] CHEMBL550723 +O=C(C(Nc1ccccc1F)c1cc2ccccc2s1)N1CCCC1c1cccnc1 CHEMBL2348659 +c1cc2c(cn1)[C@@H]1CCCN1CC2 CHEMBL3578316 +CCNC(=O)c1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 CHEMBL3679793 +CN1CCC[C@H]1c1ccc[n+](CCCCCc2ccccc2CCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-] CHEMBL238768 +COc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)nc1 CHEMBL3669770 +Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2cccnc2)s1 CHEMBL1779603 +Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3cccnc3C(N)=O)cc2)s1 CHEMBL3679831 +CN1CCCC1c1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)nc1 CHEMBL3674296 +CCCC[C@@H]1CC[C@@H](c2cccnc2)N1C CHEMBL119574 +COc1ccc(CCc2ccc(C3CCCN3C)cn2)cc1 CHEMBL190652 +CN1CCCC1c1cncc(C2CCCN2C)c1 CHEMBL3593860 +O=C(NC1CCOCC1)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 CHEMBL3675947 +O=C(C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1)N1CCCC1c1cccnc1 CHEMBL2348671 +Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)NC3(C)CC3)c2n1 CHEMBL3676058 +Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3cccnc3OCCCO)cc2)o1 CHEMBL3679744 +CCCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C CHEMBL1178973 +CCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21 CHEMBL1185506 +CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1cccnc1OCCO CHEMBL3669809 +CCN1C(=S)N2CCCC2c2c1nc(-c1cccc(OC)c1)c(C#N)c2N1CCOCC1 CHEMBL3589376 +CN1CCC[C@H]1c1ccc[n+](CCCCc2ccc(CCCC[n+]3cccc([C@@H]4CCCN4C)c3)cc2)c1.[Br-].[Br-] CHEMBL238117 +CCc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)N[C@H]3CC[C@H](O)C3)c2n1 CHEMBL3676067 +CN1[C@H](c2cccnc2)CC[C@@H]1C#N CHEMBL84210 +COc1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)c2)cc1 CHEMBL3674886 +O=C(c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)N1CCCC1 CHEMBL3675969 +O=C(NOCCO)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3Cl)nc12 CHEMBL3676087 +C=CCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-] CHEMBL561470 +COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC[C@H](O)CO)c2n1 CHEMBL3676017 +Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)N[C@@H]3CCC[C@H]3O)c2n1 CHEMBL3676064 +COc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 CHEMBL3669735 +CN1C[C@H](C#N)C[C@H]1c1cccnc1 CHEMBL119352 +CN1C(=O)[C@H](O)C[C@H]1c1cccnc1 CHEMBL1614639 +c1cc2c(cn1)C1N3CCCC1(CC3)C2 CHEMBL335828 +CCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-] CHEMBL3612356 +CN1CCCC1c1ccc(Nc2cc(-c3cc(F)cc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1 CHEMBL3670117 +CN1CCC[C@H]1c1ccc[n+](C)c1 CHEMBL1190855 +Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1ccncn1 CHEMBL1808876 +CCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21 CHEMBL1179016 +C#Cc1cncc([C@H]2CCCN2C)c1 CHEMBL1788226 +c1cc2c(cn1)C1CCCN1CC2 CHEMBL3578314 +Cc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 CHEMBL3669789 +O=C1CC[C@]2(c3cccnc3)O[C@@H](COc3ccc(Cl)cc3)CN12 CHEMBL442410 +CN1C(=O)CC[C@@H]1c1cccnc1 CHEMBL365343 +Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)NC4(C)CC4)c3n2)c1=O CHEMBL3676099 +COCCOc1ncccc1C1C(C(=O)CC(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 CHEMBL3674965 +CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)C1c1cccnc1OCCO CHEMBL3669814 +C[C@H](O)CNC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12 CHEMBL3675983 +COc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)C1CCC1 CHEMBL1808885 +Cc1cc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3cccnc3OCCCO)cc2)cs1 CHEMBL3679829 +CN1CCC[C@H]1c1ccc[n+](CCCCCc2cc(CCCCC[n+]3cccc([C@@H]4CCCN4C)c3)cc(CCCCC[n+]3cccc([C@@H]4CCCN4C)c3)c2)c1.[Br-].[Br-].[Br-] CHEMBL241119 +CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)C1c1cccnc1OCCO CHEMBL3674756 +Cc1ncc(C2CCCN2C)c2c1[nH]c1ccccc12 CHEMBL500286 +Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1nccs1 CHEMBL1808872 +CCCCCCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C.[I-] CHEMBL300598 +CONC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CO)nc12 CHEMBL3675958 +COc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 CHEMBL3674850 +Cc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC(C)C)c2n1 CHEMBL3676052 +CN1C(=O)CCC1c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 CHEMBL3925012 +CN1C(=O)[C@H](O)C[C@@H]1c1cccnc1 CHEMBL3126034 +Cc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC[C@@H](C)O)c2n1 CHEMBL3676057 +O=C(c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)N1CC(CO)C1 CHEMBL3676001 +Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCC1c1cccnc1 CHEMBL2336227 +Cc1cc(-c2cc(F)cc(F)c2)ncc1C1CCCN1C(=O)c1cnccn1 CHEMBL1808891 +Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3cccnc3C(=O)NCC#N)cc2)s1 CHEMBL3679836 +CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-] CHEMBL3612360 +CONC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 CHEMBL3675948 +c1cncc(C2CCCN2c2ccnc3[nH]ncc23)c1 CHEMBL4066892 +CN1CCCC1c1ccc(CCc2ccccc2)nc1 CHEMBL190295 +COCCOc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 CHEMBL3669807 +CC(C)[C@@H](CO)NC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12 CHEMBL3675995 +Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cncs1 CHEMBL1808873 +CN1CCC[C@H]1c1ccc[n+](CCCCCc2cc(CCCCC[n+]3cccc([C@@H]4CCCN4C)c3)cc(CCCCC[n+]3cccc([C@@H]4CCCN4C)c3)c2)c1 CHEMBL1182507 +NC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccnc3)cc2)c(Cl)c1 CHEMBL1921842 +CN1C(=[Se])CC[C@H]1c1cccnc1.C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C CHEMBL3114535 +CN1CCC[C@H]1c1ccc[n+](CCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-] CHEMBL3612358 +Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(N)=O)c2n1 CHEMBL3676055 +CN1CCC(CO)[C@H]1c1cccnc1 CHEMBL325426 +Cc1cc(-c2cc(C)c(C3CCCN3C(=O)c3cnccn3)cn2)ccn1 CHEMBL1808895 +CN1CCC[C@H]1c1ccc[n+](CCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[I-].[I-] CHEMBL320514 +O=S(=O)(Nc1ncns1)c1ccc2c(N3CCC[C@H]3c3cccnc3)cccc2c1 CHEMBL3692144 +CN1CCC[C@H]1c1cccnc1.O.O.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O CHEMBL3989563 +O=C(c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)N1CCC1 CHEMBL3676000 +Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)N[C@H]3CC[C@H](O)C3)c2n1 CHEMBL3676063 +CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCC[n+]2cccc([C@H]3CCCN3C)c2)c1 CHEMBL1194341 +Cc1cc(-c2cccc(Cl)c2)ncc1C1CC(F)CN1C(=O)c1cnccn1 CHEMBL1806522 +CN1C(=O)CC[C@@H]1c1ccc[n+]([O-])c1 CHEMBL3126028 +CCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-] CHEMBL3612357 +COCCOc1ncccc1C1C(C(=O)C2CCCC2)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 CHEMBL3679783 +CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1cccnc1OCCCO CHEMBL3679823 +CCCCC#CCCCCCC[n+]1cccc(C2CCCN2C)c1 CHEMBL1198250 +Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3cccnc3OCCCO)cc2)s1 CHEMBL3679827 +CN1CCC[C@@H]1c1ccc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1 CHEMBL3670119 +COc1ccc(C(C)(C)C)cc1CN[C@@H]1[C@H](c2cccnc2N(C)C)N(C(=O)C2CCCCC2)[C@H](C(=O)O)[C@H]1C(C)(C)C CHEMBL4176858 +C=CCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-] CHEMBL561670 +Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1ccccn1 CHEMBL1808878 +Cc1cc(-c2cc(F)cc(F)c2)ncc1C1CCCN1C(=O)c1cncs1 CHEMBL1808890 +COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC(CO)CO)c2n1 CHEMBL3676031 +COc1ccnc(OC)c1C1CC(C)C(=O)N1Cc1cccc(-c2ccccc2)c1 CHEMBL3897027 +Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)C1CC(=O)N(C)C1 CHEMBL1808883 +CCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-] CHEMBL417925 +NC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12 CHEMBL3675991 +O=C(C1CCC1)N1CCCC1c1cnc(-c2cccc(Cl)c2)cc1O CHEMBL1808886 +CCN1C(=S)N2CCCC2c2c1nc(-c1ccc(OC)cc1)c(C#N)c2N1CCOCC1 CHEMBL3589377 +O=C(NCC1CC1)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12 CHEMBL3675980 +COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)Nc3ccn(C)n3)c2n1 CHEMBL3676103 +CN1C(=O)CC[C@H]1c1ccc[n+](C)c1 CHEMBL3544791 +C[N+]1([O-])CCC[C@H]1c1cccnc1 CHEMBL3544718 +CCCCCCCCCC[n+]1cccc2c1CC[C@]1(C)CCN(C)[C@]21C.[I-] CHEMBL320633 +CN1CCC[C@H]1c1ccc[n+](CCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1 CHEMBL1179945 +Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cccnc1 CHEMBL1808879 +CN1C(=[Se])CC[C@H]1c1cccnc1 CHEMBL3114542 +CN1CCC(CF)[C@H]1c1cccnc1 CHEMBL119016 +CN1CCC[C@H]1c1ccc[n+](CCCCCc2cc(CCCCC[n+]3cccc([C@@H]4CCCN4C)c3)c(CCCCC[n+]3cccc([C@@H]4CCCN4C)c3)cc2CCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1 CHEMBL1186094 +COc1ncc(-c2c(C)cc(C(=O)O)cc2C)cc1-c1ncc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12 CHEMBL3657533 +CN1C(=S)CC[C@H]1c1cccnc1.C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL3114537 +CN1CCC[C@H]1c1cccnc1.C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL3114541 +CCOC(=O)c1c(C)nc2c(C3CCCN3C)cccn12 CHEMBL2147747 +O=C(c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12)N1CC(O)C1 CHEMBL3675982 +Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)NC(C)(C)C)c3n2)c1=O CHEMBL3676088 +COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC[C@H](C)O)c2n1 CHEMBL3676027 +O=C(c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)N1CCCCC1 CHEMBL3676011 +CCc1cncc(C2CCCN2C)c1 CHEMBL111526 +COc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 CHEMBL3669764 +CCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C.[I-] CHEMBL301648 +CN1CCCC1c1ccc(CCc2ccc(Cl)cc2)nc1 CHEMBL189470 +COCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 CHEMBL3639736 +COCC1CCN(C)[C@@H]1c1cccnc1 CHEMBL119020 +Cc1cc(N2CCCC2c2cccnc2)nc(C)n1 CHEMBL3454373 +COCCNC(=O)c1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 CHEMBL3679839 +Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)NC3CCC(O)CC3)c2n1 CHEMBL3955007 +CN1CCCC1c1ccc(N)nc1 CHEMBL70774 +CN1C2CCc3ccncc3C1CC2 CHEMBL423579 +CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.I.[I-] CHEMBL1322435 +Cc1nc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3cccnc3OCCO)cc2)no1 CHEMBL3669818 +Cc1ccc(Nc2ncc(C3CCCN3C(=O)c3nccs3)cc2Cl)cn1 CHEMBL3600431 +C[C@@H](NC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12)C(F)(F)F CHEMBL3676003 +CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[I-].[I-] CHEMBL106542 +O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)N1CC[C@@H](O)C1 CHEMBL4108902 +COC(=O)N1CC[C@@H]2C[C@@H](Sc3ccccc3)c3cc(Cl)nc(Cl)c3[C@@H]21 CHEMBL225181 +CCCCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C CHEMBL1179053 +CSc1ccc(N2C(=O)C(=O)C(C(=O)C(C)(C)C)C2c2cccnc2OCCO)cc1 CHEMBL3669813 +Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)NC4CC4)c3n2)c1=O CHEMBL3676090 +Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3cccnc3C(=O)NCCN(C)C)cc2)s1 CHEMBL3679841 +CN1CCCC1c1cccnc1Cl CHEMBL71112 +COC[C@H]1C[C@@H](c2cccnc2)N(C)C1 CHEMBL119227 +CCCCCc1ccc(C2CCCN2C)cn1 CHEMBL103566 +COCc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 CHEMBL3669806 +Cc1ccc(C2CCCN2C)cn1 CHEMBL294757 +C#Cc1cncc(C2CCCN2C)c1 CHEMBL111580 +CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1 CHEMBL1179042 +CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1cccnc1OCC(N)=O CHEMBL3669838 +CCc1ccc(C2CCCN2C)cn1 CHEMBL103225 +CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1 CHEMBL1179942 +COc1ccnc(OC)c1C1CC(C)C(=O)N1Cc1cccc(-c2ncc(C)s2)c1 CHEMBL3986272 +CN1CCCC1c1cncc(Cl)c1 CHEMBL61013 +Cc1cc(-c2cccc(Cl)c2)ncc1C1CC(O)CN1C(=O)c1nccs1 CHEMBL1808896 +CC(C)(O)Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1nccs1 CHEMBL1808887 +CN1CCC[C@@H]1c1cccnc1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O CHEMBL2062338 +COc1ccnc(OC)c1C1CC(C)C(=O)N1Cc1cccc(-c2csc(C)n2)c1 CHEMBL3958622 +CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1 CHEMBL3614077 +COc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)nc1 CHEMBL3669759 +Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3cccnc3C(=O)N(C)C)cc2)s1 CHEMBL3679833 +COCCOc1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 CHEMBL3674875 +Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)N3CC(O)C3)c2n1 CHEMBL3676060 +COCCOc1ncccc1C1C(C(=O)C2CCCC2)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 CHEMBL3679787 +CCCCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1 CHEMBL1179038 +CN1C(=O)[C@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1c1cccnc1 CHEMBL3544598 +COCCOCc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 CHEMBL3669811 +CN1CC[C@@H]2CCc3cc[n+]([BH2-]C#N)cc3[C@@H]21 CHEMBL21553 +O=C(NC1CCC[C@@H]1O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12 CHEMBL3675994 +CCN1C(=S)N2CCCC2c2c1nc(-c1ccc(OC)c(OC)c1)c(C#N)c2N1CCOCC1 CHEMBL3589379 +Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cncnc1 CHEMBL1808877 +COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)Nc3cc(C4CC4)n[nH]3)c2n1 CHEMBL3676104 +COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)Nc3ccn(C(C)C)n3)c2n1 CHEMBL3676106 +Cn1cccc1-c1cc(C(=O)N2CCCC2c2cccnc2)[nH]n1 CHEMBL3486928 +CCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-] CHEMBL560190 +CN1CCCC1c1cnc2cc3ccncc3cc2c1 CHEMBL61883 +CN1CCCC1c1cncc(Br)c1 CHEMBL61772 +COCCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)c2)cc1 CHEMBL3679830 +Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3cccnc3C(=O)NN(C)C)cc2)s1 CHEMBL3679835 +Cc1cncc([C@@H]2CCC[N+]2(C)[O-])c1 CHEMBL3640778 +COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC[C@@H](C)O)c2n1 CHEMBL3676028 +CN1CCC[C@H]1c1ccc[n+](CCCCCNCC2CCc3ccc(O)cc3O2)c1 CHEMBL3614081 +CN1C(=O)CC[C@H]1c1cccnc1.CN1C(=O)CC[C@H]1c1cccnc1.O=C(O)/C=C/C(=O)O CHEMBL3989573 +COCCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 CHEMBL3679828 +CN/C(=C1\C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccc[nH]c1=O)C(C)C CHEMBL3674777 +CCN(C)C(=O)c1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 CHEMBL3679834 +Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)NC4CCC(O)CC4)c3n2)c1=O CHEMBL3937419 +O=C1CC[C@]2(c3cccnc3)O[C@H](COc3ccc(Cl)cc3)CN12 CHEMBL343159 +CCCCC#CCC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-] CHEMBL559109 +CCCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C.[I-] CHEMBL52088 +CN1CCC[C@H]1c1ccc[n+]([O-])c1 CHEMBL3126025 +Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)N[C@H](CO)C(C)(C)C)c3n2)c1=O CHEMBL3676095 +C[N@@+]1(CC[N@@+]2(C)CCC[C@H]2c2cccnc2)CCC[C@@H]1c1cccnc1 CHEMBL1358826 +Cc1cc(N(C)C)nc(N2CCCC2c2cccnc2)n1 CHEMBL3454403 +c1cc2c(cn1)[C@H]1CCCN1CC2 CHEMBL3578315 +CCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-] CHEMBL54225 +O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCCN1CC(=O)N1CCCC1c1cccnc1 CHEMBL1923459 +COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)Nc3ccc(=O)[nH]c3)c2n1 CHEMBL3676032 +O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CCC[C@H]2c2cccnc2)cc1 CHEMBL4100810 +Cc1ncccc1C1CCCN1C CHEMBL160034 +CN1CCCC1c1cnc2ccccc2c1 CHEMBL161944 +C[C@@H](O)CNC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12 CHEMBL3675984 +CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCC[n+]2cccc([C@H]3CCCN3C)c2)c1.[Br-].[Br-] CHEMBL551930 +CCCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-] CHEMBL441977 +CCCc1cncc(C2CCCN2C)c1 CHEMBL382287 +CC1=C(C(=O)N2CCCC2c2cccnc2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1 CHEMBL601248 +CC(NC(=O)c1cnn2ccc(N3C(CO)CCC3c3cncc(F)c3)nc12)C(F)(F)F CHEMBL3676078 +CN1C(=O)C[C@H](C(=O)O)[C@@H]1c1cccnc1 CHEMBL1715972 +C#Cc1cncc([C@@H]2CCCN2C)c1.O=C(O)/C=C/C(=O)O CHEMBL2146093 +COc1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 CHEMBL3674856 +Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cnccn1 CHEMBL1808875 +COC(=O)N1CC[C@@H]2C=Cc3cc(Cl)nc(Cl)c3[C@@H]21 CHEMBL374956 +COCCOc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 CHEMBL3669786 +OC(COc1ccccc1-c1nc2ccccc2o1)CN1CCCC1c1cccnc1 CHEMBL608832 +O=C(Nc1ccccc1C(F)(F)F)N1CCCC1c1cccnc1 CHEMBL1353542 +COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NCCCNC(=O)OC(C)(C)C)c2n1 CHEMBL3676015 +COCCOc1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 CHEMBL3679811 +COCCOc1ncccc1[C@H]1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 CHEMBL3674936 +COCCN(C)C(=O)c1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 CHEMBL3679840 +CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccco3)cc2)C1c1cccnc1OCCO CHEMBL3669815 +CN1CCC[C@H]1c1cccnc1.O=C(O)C(O)C(O)C(=O)O CHEMBL1448280 +CCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1 CHEMBL1189396 +Cc1ccc2nc(CN3CCCC3c3cccnc3)cc(O)c2c1 CHEMBL3485916 +CN1C(=O)CC[C@H]1c1cccnc1 CHEMBL578211 +CN1C[C@@H](CF)C[C@H]1c1cccnc1 CHEMBL116706 +Cc1nc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3cccnc3N3CCOCC3)cc2)no1 CHEMBL3679788 +CCCC/C=C/CC[n+]1cccc([C@@H]2CCCN2C)c1 CHEMBL1197208 +COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)N3CC(O)C3)c2n1 CHEMBL3676013 +Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)Nc4cccnc4)c3n2)c1=O CHEMBL3676093 +Cc1cc(C(=O)N2CCCC2c2cnc(-c3cccc(Cl)c3)cc2C)no1 CHEMBL1808874 +CN1CCC[C@H]1c1ccc[n+](CCCCc2ccc(CCCC[n+]3cccc([C@@H]4CCCN4C)c3)cc2)c1 CHEMBL1182422 +Cc1cc(C(=O)N2CCCC2c2ccc(-c3cccc(Cl)c3)nc2)no1 CHEMBL1808869 +Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)NC4CCC4)c3n2)c1=O CHEMBL3676092 +CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1 CHEMBL3614076 +CCCCC#CCC[n+]1cccc([C@@H]2CCCN2C)c1 CHEMBL1197029 +CN1C[C@H](CO)C[C@H]1c1cccnc1 CHEMBL434607 +COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC3CCN(S(C)(=O)=O)CC3)c2n1 CHEMBL3676033 +O=S(=O)(Nc1ncns1)c1ccc2c(N3CCCC3c3cccnc3)cccc2c1 CHEMBL3682681 +CN1CCC[C@@]1(O)c1cccnc1 CHEMBL3544720 +O=C(c1cc(-c2ccc(O)cc2)n[nH]1)N1CCCC1c1cccnc1 CHEMBL3474057 +C[C@H](CO)NC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12 CHEMBL3675989 +Cc1cc(-c2cc(C)c(C3CCCN3C(=O)c3cncs3)cn2)ccn1 CHEMBL1808894 +COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ncc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12 CHEMBL3657536 +COCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 CHEMBL3669812 +CC(C)NC(=O)c1cnn2ccc(N3[C@@H](c4cncc(F)c4)CC[C@@]3(C)CO)nc12 CHEMBL3676084 +COc1ccc(-c2c(C)cc(C(=O)O)cc2C)cc1-c1ncc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12 CHEMBL3657535 +C[C@H](NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)C1CC1 CHEMBL3675998 +C=CCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1 CHEMBL1197178 +COCCNC(=O)[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C)[C@H]1c1cccnc1 CHEMBL3475838 +CCCC[n+]1cccc([C@@H]2CCCN2C)c1 CHEMBL1197114 +CC(C)[C@H](CO)NC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12 CHEMBL3675996 +COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NCCCCO)c2n1 CHEMBL3676022 +O=C(Nc1ccc(F)cn1)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 CHEMBL3675970 +O=C(c1nccs1)N1CCCC1c1ccc(-c2cccc(Cl)c2)nc1 CHEMBL1808867 +CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C)(C)C[C@@H]2c2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C CHEMBL2338710