# HG changeset patch
# User bgruening
# Date 1585739065 14400
# Node ID 8b6ba267714b61d9d9fecc1ca60c92804380c065
# Parent  f56492688f43bb1a6849ad30e0b2ac82bb5d6611
"planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 515aded04abf81089ebecf6fc6841447bd519b2f"

diff -r f56492688f43 -r 8b6ba267714b chembl.xml
--- 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'
diff -r f56492688f43 -r 8b6ba267714b test-data/out3.smi
--- 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