# HG changeset patch
# User bgruening
# Date 1611772905 0
# Node ID a43a008458342a92c839782e618747d6e704db84
# Parent  1d6fb7967ae9d300c476f03803ab444e26fece2d
"planemo upload for repository https://github.com/chembl/chembl_webresource_client commit e062e8287369e08bacf084e445acbeceb38c8ede"

diff -r 1d6fb7967ae9 -r a43a00845834 chembl.py
--- a/chembl.py	Sat Oct 10 09:43:14 2020 +0000
+++ b/chembl.py	Wed Jan 27 18:41:45 2021 +0000
@@ -1,9 +1,8 @@
 import argparse
 
-from chembl_webresource_client.new_client import new_client
 from chembl_webresource_client.settings import Settings
-
 Settings.Instance().CACHING = False
+from chembl_webresource_client.new_client import new_client  # noqa
 
 
 def open_file(filename):
diff -r 1d6fb7967ae9 -r a43a00845834 chembl.xml
--- a/chembl.xml	Sat Oct 10 09:43:14 2020 +0000
+++ b/chembl.xml	Wed Jan 27 18:41:45 2021 +0000
@@ -2,7 +2,7 @@
     <description>for compounds which are similar to a SMILES string</description>
     <macros>
         <token name="@TOOL_VERSION@">0.10.1</token>
-        <token name="@GALAXY_VERSION@">2</token>
+        <token name="@GALAXY_VERSION@">3</token>
     </macros>
     <requirements>
         <requirement type="package" version="@TOOL_VERSION@">chembl_webresource_client</requirement>
diff -r 1d6fb7967ae9 -r a43a00845834 chembl_structure_pipeline.xml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/chembl_structure_pipeline.xml	Wed Jan 27 18:41:45 2021 +0000
@@ -0,0 +1,85 @@
+<tool id="chembl_structure_pipeline" name="ChEMBL structure pipeline" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
+    <description>for curation and standardizing of molecular structures</description>
+    <macros>
+        <token name="@TOOL_VERSION@">1.0.0</token>
+        <token name="@GALAXY_VERSION@">0</token>
+    </macros>
+    <requirements>
+        <requirement type="package" version="@TOOL_VERSION@">chembl_structure_pipeline</requirement>
+    </requirements>  
+    <command><![CDATA[
+        python '$__tool_directory__/structure_pipeline.py' 
+            --input '$input'
+            --output '$output'
+            $standardize
+            $get_parent
+            $check
+]]>
+    </command>
+    <inputs>
+        <param label="SDF/MOL input" type="data" name="input" format="sdf,mol" argument="--input"/>
+        <param label="Standardize" checked="false" type="boolean" name="standardize" argument="--standardize" truevalue="--standardize" falsevalue="" help="Apply the 'Standardize' pipeline component"/>
+        <param label="Get parent" checked="false" type="boolean" name="get_parent" argument="--get_parent" truevalue="--get_parent" falsevalue="" help="Apply the 'GetParent' pipeline component"/>
+        <param label="Check" checked="false" type="boolean" name="check" argument="--check" truevalue="--check" falsevalue="" help="Apply the 'Check' pipeline component"/>
+    </inputs>
+    <outputs>
+        <data name="output" format="sdf" label="Processed molecules"/>
+    </outputs>
+    <tests>
+        <test>
+            <param name="input" value="o_molblock.mol" />
+            <param name="standardize" value="true" />
+            <output name="output" value="std_molblock.mol"/>
+        </test>
+        <test>
+            <param name="input" value="o_molblock.mol" ftype="mol" />
+            <param name="get_parent" value="true" />
+            <output name="output" value="parent_molblock.mol"/>
+        </test>
+        <test>
+            <param name="input" value="o_molblock.mol" ftype="mol" />
+            <param name="check" value="true" />
+            <output name="output" value="check.mol"/>
+        </test>
+        <test>
+            <param name="input" value="10mol.sdf" ftype="sdf" />
+            <param name="standardize" value="true" />
+            <param name="get_parent" value="true" />
+            <param name="check" value="true" />
+            <output name="output" value="pipeline_multi.sdf"/>
+        </test>
+    </tests>
+    <help><![CDATA[
+
+Apply the ChEMBL chemical curation pipeline to a set of chemical structures in SDF
+format. The pipeline is described in detail in the citation provided (Bento et al.,
+2020).
+
+The pipeline consists of three components:
+ - a Standardizer which formats compounds according to defined rules and conventions, based mostly on FDA/IUPAC guidelines.
+ - a GetParent component that removes any salts and solvents from the compound to create its parent.
+ - a Checker to test the validity of chemical structures and flag any serious errors. Errors are given a code from 0 (least serious) to 10 (most serious), the highest of which is stored in the SDF field `<MaxPenaltyScore>`. A list of all errors encountered is recorded under `<IssueMessages>`.
+
+Either one or more of these protocols can be applied in a single Galaxy job.
+
+-----
+
+.. class:: infomark
+
+**Input**
+
+One or more molecules in MOL/SDF format.
+
+-----
+
+.. class:: infomark
+
+**Output**
+
+A MOL/SD-file containing the processed molecules.
+
+]]></help>
+    <citations>
+        <citation type="doi">10.1186/s13321-020-00456-1</citation>
+    </citations>
+</tool>
diff -r 1d6fb7967ae9 -r a43a00845834 test-data/out3.smi
--- a/test-data/out3.smi	Sat Oct 10 09:43:14 2020 +0000
+++ b/test-data/out3.smi	Wed Jan 27 18:41:45 2021 +0000
@@ -1,55 +1,579 @@
-CN1CCC[C@H]1c1cccnc1.O=C(O)C(O)C(O)C(=O)O	CHEMBL1448280
-Cn1cccc1-c1cc(C(=O)N2CCCC2c2cccnc2)[nH]n1	CHEMBL3486928
-O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCCN1CC(=O)N1CCCC1c1cccnc1	CHEMBL1923459
-CN1CCCC1c1cccnc1.O=S(=O)(O)O	CHEMBL2142095
-CN1CCC[C@@H]1c1cccnc1.Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1	CHEMBL2448607
-NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccnc3)cc2)c2ccccc12	CHEMBL4095563
-O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC1c1cccnc1	CHEMBL560283
-O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(N4CCCC4c4cccnc4)nc23)N1	CHEMBL3984229
-O=S(=O)(Nc1ncns1)c1ccc2c(N3CCC[C@H]3c3cccnc3)cccc2c1	CHEMBL3692144
+Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3cccnc3C(=O)OC(C)C)cc2)s1	CHEMBL3679770
+CC(C)(O)CNC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12	CHEMBL3675985
+CCc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC3CCC(O)CC3)c2n1	CHEMBL3971680
+CC1CN(C)[C@H](c2cccnc2)C1C	CHEMBL334222
+COCCNC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3C)nc12	CHEMBL3676059
+Cc1cc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3cccnc3OCCCO)cc2)cs1	CHEMBL3679829
+O=C(c1nccs1)N1CCCC1c1ccc(-c2cccc(Cl)c2)nc1	CHEMBL1808867
+CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccco3)cc2)C1c1cccnc1OCCO	CHEMBL3669815
+CCCCCc1ccc(C2CCCN2C)cn1	CHEMBL103566
+CC(C)(C)NC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CO)nc12	CHEMBL3675955
+Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3cccnc3OCCCO)cc2)o1	CHEMBL3679744
+CN1CCCC1c1ccc(Nc2cc(-c3cc(F)cc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1	CHEMBL3670117
+Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)Nc4ccc(F)cn4)c3n2)c1=O	CHEMBL3676101
+CCN1C(=S)N2CCCC2c2c1nc(-c1ccc(OC)cc1)c(C#N)c2N1CCOCC1	CHEMBL3589377
+COCCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1	CHEMBL3679826
+COc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1	CHEMBL3674850
+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
+O=C(c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12)N1CC(O)C1	CHEMBL3675982
+CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-]	CHEMBL54826
+c1cc2c(cn1)C1N3CCCC1(CC3)C2	CHEMBL335828
+CN1CCC[C@H]1c1ccc[n+](CCCCc2ccc(CCCC[n+]3cccc([C@@H]4CCCN4C)c3)cc2)c1	CHEMBL1182422
+CN1CCCC1c1ccc(O)nc1	CHEMBL72010
+CO[C@H]1C[C@@H](c2cccnc2)N(C)C1	CHEMBL326597
+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NCCO)c2n1	CHEMBL3676026
+CN1C(=O)[C@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1c1cccnc1	CHEMBL3544598
+CN1CCC[C@H]1c1ccc[n+](Cc2ccccc2)c1.[Br-]	CHEMBL563268
+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)N3CC(O)C3)c2n1	CHEMBL3676013
+C[C@@H](O)CNC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12	CHEMBL3675984
+CN1CCC[C@H]1c1ccc(Nc2ncc3cc(Br)c(=O)n(C4CCCC4)c3n2)nc1.Cl	CHEMBL3972301
+COc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(SC)cc1	CHEMBL3669735
+CN1C(=O)CC[C@@H]1c1cccnc1	CHEMBL365343
+COc1ccnc(OC)c1C1CC(C)C(=O)N1Cc1cccc(-c2ccccc2)c1	CHEMBL3897027
 O=C(c1cc2c([nH]c1=O)CCC2)N1CCCC1c1cccnc1	CHEMBL3458802
-CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCCC1c1cccnc1	CHEMBL158622
-c1ccc(CN2CCCC2c2cccnc2)cc1	CHEMBL163552
-Cc1ncsc1CCC(=O)N1CCCC1c1cccnc1	CHEMBL3476252
-O=C(c1cc(-c2ccc(O)cc2)n[nH]1)N1CCCC1c1cccnc1	CHEMBL3474057
-O=C(C(Nc1ccccc1F)c1cc2ccccc2s1)N1CCCC1c1cccnc1	CHEMBL2348659
-OC(COc1ccccc1-c1nc2ccccc2o1)CN1CCCC1c1cccnc1	CHEMBL608832
-O=C(Nc1ccccc1F)N1CCCC1c1cccnc1	CHEMBL1870182
-CN1CCC[C@H]1c1cccnc1.Cl	CHEMBL225057
-O=C(Nc1ccccc1C(F)(F)F)N1CCCC1c1cccnc1	CHEMBL1353542
-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
-Cc1ccc2nc(CN3CCCC3c3cccnc3)cc(O)c2c1	CHEMBL3485916
-Cc1cc(N2CCCC2c2cccnc2)nc(C)n1	CHEMBL3454373
-O=S(=O)(Nc1ncns1)c1ccc2c(N3CCC[C@@H]3c3cccnc3)cccc2c1	CHEMBL3682682
-CN1CCCC1c1cccnc1	CHEMBL440464
-CN1CCC[C@@H]1c1cccnc1	CHEMBL9732
-Cc1cc(N(C)C)nc(N2CCCC2c2cccnc2)n1	CHEMBL3454403
-CN1CCC[C@H]1c1cccnc1.CN1CCC[C@H]1c1cccnc1.O=S(=O)(O)O	CHEMBL3182465
+CCCC[n+]1cccc([C@@H]2CCCN2C)c1	CHEMBL1197114
+CN1C(=O)CC[C@@]1(O)c1cccnc1	CHEMBL3544599
+CN1[C@H](C#N)CC[C@H]1c1cccnc1	CHEMBL81899
+COCc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	CHEMBL3669833
+CCCCCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C	CHEMBL1178992
+COc1ccnc(OC)c1C1CC(C)C(=O)N1Cc1cccc(-c2csc(C)n2)c1	CHEMBL3958622
+Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)NCC4CC4)c3n2)c1=O	CHEMBL3676094
+CN1CCC[C@H]1c1cccnc1	CHEMBL3
+CN1C(=O)[C@@H](O)C[C@@H]1c1cccnc1	CHEMBL3126033
+CN1CCCC1c1ccc(CC(O)c2ccccc2)nc1	CHEMBL363379
+Cc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	CHEMBL3669789
+COCCOc1ncccc1C1C(C(=O)C2CCCC2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1	CHEMBL3679786
+COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(C5CCCN5C)cn4)c3c2)cc(Cl)c1O	CHEMBL3674295
+C[C@@H](CO)NC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12	CHEMBL3675990
+CCCCC[n+]1cccc([C@@H]2CCCN2C)c1	CHEMBL3614075
+O=C(N[C@@H]1C2CC[C@@H](C2)[C@@H]1CO)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12	CHEMBL3676012
+CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCC[n+]2cccc([C@H]3CCCN3C)c2)c1.[Br-].[Br-]	CHEMBL551930
+COc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)nc1	CHEMBL3669770
+Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1ccccn1	CHEMBL1808878
+Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3cccnc3C(=O)N3CCCC3)cc2)s1	CHEMBL3679838
+CN1CCC[C@H]1c1ccc[n+](C)c1.[I-]	CHEMBL541771
+Cc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC(C)C)c2n1	CHEMBL3676052
+CCCCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1	CHEMBL1179038
+CCCCCCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C	CHEMBL1183493
+CN1C(=S)CC[C@H]1c1cccnc1	CHEMBL3114543
 CCCc1cc(C(=O)N2CCCC2c2cccnc2)[nH]n1	CHEMBL3486295
-O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CCC[C@H]2c2cccnc2)cc1	CHEMBL4100810
-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
-CCNC(=O)c1cc2c(N3CCCC3c3cccnc3)ccnc2[nH]1	CHEMBL4064004
-Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCC1c1cccnc1	CHEMBL2336227
+CN1CCC[C@H]1c1ccc[n+](CCCCCCNCC2CCc3ccc(O)cc3O2)c1	CHEMBL3614072
+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
+CN1C(=O)CC[C@@H]1c1ccc[n+]([O-])c1	CHEMBL3126028
+CCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C.[I-]	CHEMBL301648
+c1cc2c(cn1)[C@@H]1N3CCC1(CC3)C2	CHEMBL2111859
+C=CC[n+]1cccc([C@@H]2CCCN2C)c1	CHEMBL1196878
+CN1CCC[C@H]1c1ccc[n+](CCCCCNCC2CCc3ccc(O)cc3O2)c1	CHEMBL3614081
+CC(NC(=O)c1cnn2ccc(N3C(c4cncc(F)c4)CCC3(C)CO)nc12)C(F)(F)F	CHEMBL3676085
+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
+O=C(NC1CC1)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CO)nc12	CHEMBL3675954
+COC(=O)N1CC[C@@H]2C[C@@H](Sc3ccccc3)c3cc(Cl)nc(Cl)c3[C@@H]21	CHEMBL225181
+CN1CCC[C@H]1c1ccc[n+](CCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[I-].[I-]	CHEMBL104461
+CCCCCC[n+]1cccc([C@@H]2CCCN2C)c1	CHEMBL1194306
+COCCOc1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(SC)cc1	CHEMBL3679811
+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)Nc3ccn(C)n3)c2n1	CHEMBL3676103
+CCOc1ccc(N2C(=O)C3=NCCNC(c4ccc(Cl)cc4)=C3C2c2cccnc2)cc1	CHEMBL1325781
+COCCOCc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	CHEMBL3669811
+C#Cc1cncc(C2CCCN2C)c1	CHEMBL111580
+CNC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3OC)nc12	CHEMBL3676024
+CC(C)(C)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)c[nH]c3=O)nc12	CHEMBL3676069
+O=C(c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)N1CCC1	CHEMBL3676000
+Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3cccnc3C(=O)NCCN(C)C)cc2)s1	CHEMBL3679841
+CCOc1ncccc1C1C(C(=O)C2CCCC2)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	CHEMBL3679781
+Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1ccncc1	CHEMBL1808880
+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC[C@H](O)CO)c2n1	CHEMBL3676017
+CN1C(=O)CCC1c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1	CHEMBL3925012
+Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)NC(C)(C)C)c3n2)c1=O	CHEMBL3676088
+COCC(O)CNC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12	CHEMBL3675993
+O=C(NC1CCC1)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12	CHEMBL3675975
+CN1CCC[C@H]1c1ccc[n+](Cc2ccccc2)c1	CHEMBL1197228
+CC(C)(C)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12	CHEMBL3675930
+CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-]	CHEMBL420649
+CCOC(=O)c1c(C)nc2c(C3CCCN3C)cccn12	CHEMBL2147747
 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
+CN1CCCC1c1cnccc1N	CHEMBL193763
+CC[C@H]1C[C@@H](c2cccnc2)N(C)C1	CHEMBL115793
+CCCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-]	CHEMBL441977
+CCCCC#CCCCCCC[n+]1cccc(C2CCCN2C)c1.[Br-]	CHEMBL599540
+O=CN1CCC[C@H]1c1cccnc1	CHEMBL3126024
+CN1C[C@H](CO)C[C@H]1c1cccnc1	CHEMBL434607
+CN1C(=O)C[C@H](C(=O)O)[C@@H]1c1cccnc1	CHEMBL1715972
+O=C1CC[C@]2(c3cccnc3)O[C@H](COc3ccc(Cl)cc3)CN12	CHEMBL343159
+C=CS(=O)(=O)[C@H]1C[C@]2(C(=O)OC)CCC(=O)N2[C@H]1c1cccnc1	CHEMBL493120
+Cc1cc(N(C)C)nc(N2CCCC2c2cccnc2)n1	CHEMBL3454403
+CN1C(=O)CC[C@H]1c1cccnc1.CN1C(=O)CC[C@H]1c1cccnc1.O=C(O)/C=C/C(=O)O	CHEMBL3989573
+O=C(NC1CC1)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12	CHEMBL3675929
+COCCOc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1	CHEMBL3669795
+CONC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CO)nc12	CHEMBL3675958
+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NCCCCO)c2n1	CHEMBL3676022
+CN1C[C@@H](CO)C[C@H]1c1cccnc1	CHEMBL118849
+CC(C)(O)Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1nccs1	CHEMBL1808887
+CN1CCCC1c1cccnc1	CHEMBL440464
+Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3cccnc3C(=O)NN(C)C)cc2)s1	CHEMBL3679835
+CCCC/C=C/CC[n+]1cccc([C@@H]2CCCN2C)c1	CHEMBL1197208
+CN1C(=O)CC[C@H]1c1ccc[n+](C)c1	CHEMBL3544791
+O=C(NC1CCC[C@@H]1O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12	CHEMBL3675994
+COc1ccc(CCc2ccc(C3CCCN3C)cn2)cc1	CHEMBL190652
+CN1CCC[C@H]1c1ccc[n+](C)c1	CHEMBL1190855
+Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)N[C@@H]3CCC[C@H]3O)c2n1	CHEMBL3676064
+CCCCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C.[I-]	CHEMBL57108
+C=CCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1	CHEMBL1197169
+CCc1cc(NC(=O)c2cnn3ccc(N4CCCC4c4cc(F)cnc4OC)nc23)[nH]n1	CHEMBL3676105
+CCCCCCCCCC[n+]1cccc2c1CC[C@]1(C)CCN(C)[C@]21C.[I-]	CHEMBL320633
+CN1CCC[C@H]1c1ccc[n+](CCCCCc2cc(CCCCC[n+]3cccc([C@@H]4CCCN4C)c3)cc(CCCCC[n+]3cccc([C@@H]4CCCN4C)c3)c2)c1	CHEMBL1182507
+CCCCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-]	CHEMBL441186
+CCCCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21	CHEMBL1185915
+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
+OC(COc1ccccc1-c1nc2ccccc2o1)CN1CCCC1c1cccnc1	CHEMBL608832
+CN1C[C@@H](Cc2ccccc2)C[C@H]1c1cccnc1	CHEMBL420694
+Cc1nc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3cccnc3OCCO)cc2)no1	CHEMBL3669818
+CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1cccnc1OCCCO	CHEMBL3679823
+O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(N4CCCC4c4cccnc4)nc23)N1	CHEMBL3984229
+NCCCNC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)c[nH]c3=O)nc12	CHEMBL3676016
+CN1CCCC1c1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)nc1	CHEMBL3674296
+Cc1cc(-c2cc(C)c(C3CCCN3C(=O)c3cnccn3)cn2)ccn1	CHEMBL1808895
+CCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-]	CHEMBL417925
+Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cccnc1	CHEMBL1808879
+CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2[C@H](C)CN3C	CHEMBL2409141
+COCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1	CHEMBL3639736
+CN1CCCC1c1ccc(-c2ccccc2)nc1	CHEMBL350748
+COc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)Nc3cc(C)n[nH]3)c2n1	CHEMBL3676102
+CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1cccnc1Cl	CHEMBL3674784
+CN1CCCC1c1cncc(Br)c1	CHEMBL61772
+O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)N1CC[C@@H](O)C1	CHEMBL4108902
+O=C(N[C@H]1CC[C@H](O)C1)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12	CHEMBL3675979
+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
 CC1=C(C(=O)N2CCCC2c2cccnc2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1	CHEMBL601248
+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
+CN1[C@H](c2cccnc2)CC[C@@H]1c1ccccc1	CHEMBL443018
+CN1CCC[C@H]1c1ccc[n+](CCCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]	CHEMBL3612359
+Cc1ccc(NC(=O)c2cnn3ccc(N4CCC[C@@H]4c4cc(F)cn(C)c4=O)nc23)cn1	CHEMBL3676091
+CCCCCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C.[I-]	CHEMBL52983
+Cc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1	CHEMBL3669788
+Cc1cc(-c2cc(F)cc(Cl)c2)ncc1C1CCCN1C(=O)c1cnccn1	CHEMBL1808893
+CNC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3C)nc12	CHEMBL3676054
+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
+CN1[C@H](c2cccnc2)CC[C@@H]1C#N	CHEMBL84210
+COCCNC(=O)[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C)[C@H]1c1cccnc1	CHEMBL3475838
+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
+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
 NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccnc3)cc2)nc1	CHEMBL1921840
-c1cncc(C2CCCN2c2ccnc3[nH]ncc23)c1	CHEMBL4066892
-CN1CCC[C@H]1c1cccnc1	CHEMBL3
-CCO.CN1CCC[C@H]1c1cccnc1	CHEMBL3137669
-Cc1cc(C)nc(N2CCCC2c2cccnc2)n1	CHEMBL3436596
+CN1CCC[C@]12CCc1ccncc12	CHEMBL2112670
+Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3cccnc3OCCO)cc2)o1	CHEMBL3679749
+CN1CCC[C@@H]1c1ccc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1	CHEMBL3670119
+COc1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	CHEMBL3674810
+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)Nc3cc(C4CC4)n[nH]3)c2n1	CHEMBL3676104
+CC(C)(CO)CNC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12	CHEMBL3675999
+CN/C(=C1\C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccc[nH]c1=O)C(C)C	CHEMBL3674777
+COc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)nc1	CHEMBL3669759
+CN1CCCC1c1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)nc1	CHEMBL3674294
+COCCOc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	CHEMBL3669785
+COc1ccnc(OC)c1C1CC(C)C(=O)N1Cc1cccc(-c2ncc(C)s2)c1	CHEMBL3986272
+CNC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12	CHEMBL3675988
+Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)NC4CCC4)c3n2)c1=O	CHEMBL3676092
+COc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1	CHEMBL3669764
+CC(C)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cn(C)c3=O)nc12	CHEMBL3676089
+O=S(=O)(Nc1ncns1)c1ccc2c(N3CCC[C@H]3c3cccnc3)cccc2c1	CHEMBL3692144
+CN1CCC[C@H]1c1ccc[n+](CCCCc2ccc(CCCC[n+]3cccc([C@@H]4CCCN4C)c3)cc2)c1.[Br-].[Br-]	CHEMBL238117
+Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3cccnc3OC(C)C)cc2)o1	CHEMBL3679745
+COc1ccc(CN2C(=O)CCC2c2cccnc2)cc1	CHEMBL3126032
+COc1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1	CHEMBL3674853
+Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cncnc1	CHEMBL1808877
+COCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1	CHEMBL3674761
+CCN1C(=S)N2CCCC2c2c1nc(-c1ccc(OC)c(O)c1)c(C#N)c2N1CCOCC1	CHEMBL3589378
+CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.I.[I-]	CHEMBL1322435
+Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3cccnc3C(=O)N(C)C)cc2)s1	CHEMBL3679833
+NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccnc3)cc2)c(Cl)c1	CHEMBL1921841
+C[N@@+]1(CC[N@@+]2(C)CCC[C@H]2c2cccnc2)CCC[C@@H]1c1cccnc1	CHEMBL1358826
+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC(CO)CO)c2n1	CHEMBL3676031
+CN1C(=O)CC[C@H]1c1ccc[n+]([O-])c1	CHEMBL3544793
+Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3cccnc3C(=O)NCC#N)cc2)s1	CHEMBL3679836
+CCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	CHEMBL3674944
+CN1CCC(CF)[C@H]1c1cccnc1	CHEMBL119016
+CCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]	CHEMBL560190
+CN1CC[C@@H]2CCc3ccncc3[C@@H]21	CHEMBL417278
+CN1CCC[C@H]1c1ccc[n+]([O-])c1	CHEMBL3126025
+CCCCCCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C.[I-]	CHEMBL300598
+CN1CCC[C@H]1c1cccnc1.Cl	CHEMBL225057
+COc1cncc(C2CCCN2C)c1	CHEMBL303530
+CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1	CHEMBL1179942
+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC[C@H](C)O)c2n1	CHEMBL3676027
+CN1CCCC1c1ccc(/C=C/c2ccccc2)nc1	CHEMBL190678
+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
+C=CCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1	CHEMBL1197178
+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
+CCNC(=O)c1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1	CHEMBL3679793
+CN1CCC[C@H]1c1ccc(Nc2ncc3cc(Br)c(=O)n(C4CCCC4)c3n2)nc1	CHEMBL3990288
+COCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1	CHEMBL3669816
+CCCCCCCCCC[n+]1cccc2c1CC[C@]1(C)CCN(C)[C@]21C	CHEMBL1183842
+O=C(C(Nc1ccccc1F)c1cc2ccccc2s1)N1CCCC1c1cccnc1	CHEMBL2348659
+Cc1ccc2nc(CN3CCCC3c3cccnc3)cc(O)c2c1	CHEMBL3485916
+C#Cc1cncc([C@H]2CCCN2C)c1	CHEMBL1788226
+COCCOc1ncccc1C1C(C(=O)CC(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	CHEMBL3674965
+Cc1cc(-c2cc(C)c(C3CCCN3C(=O)c3cncs3)cn2)ccn1	CHEMBL1808894
+C[N+]1(CC[N+]2(C)CCCC2c2cccnc2)CCCC1c1cccnc1	CHEMBL1978965
+CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCCC1c1cccnc1	CHEMBL158622
+CC(C)(CO)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12	CHEMBL3676006
+COc1ccnc(OC)c1C1CC(C)C(=O)N1Cc1cccc(-c2nc(Cl)cs2)c1	CHEMBL3943155
+O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)N1CC[C@H](O)C1	CHEMBL3944177
+CC(C)[C@H](CO)NC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12	CHEMBL3675996
+O=C(Nc1ccccc1F)N1CCCC1c1cccnc1	CHEMBL1870182
+CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCC[n+]2cccc([C@H]3CCCN3C)c2)c1	CHEMBL1194341
+CC(C)[C@@H](CO)NC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12	CHEMBL3675995
+O=C(N[C@@H]1CCC[C@H]1O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12	CHEMBL3676007
+CN1C[C@H](C#N)C[C@H]1c1cccnc1	CHEMBL119352
+Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1nccs1	CHEMBL1808872
+C[C@H](NC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12)C(F)(F)F	CHEMBL3676004
+CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1	CHEMBL3614077
+CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1cccnc1OCCO	CHEMBL3669809
+CN1C(=O)CC[C@H]1c1cccnc1	CHEMBL578211
+C#Cc1cncc([C@@H]2CCCN2C)c1	CHEMBL111659
+CN1CCC[C@H]1c1ccc[n+](CCCC#Cc2ccccc2C#CCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1	CHEMBL1182432
+COCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1	CHEMBL3674872
+C[C@H](CO)NC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12	CHEMBL3675989
+CN1CCC[C@H]1c1ccc[n+](CCCC#Cc2ccccc2C#CCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-]	CHEMBL238769
+CCCC[C@@H]1CC[C@@H](c2cccnc2)N1C	CHEMBL119574
+CCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]	CHEMBL550723
+CCCCC#CCC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-]	CHEMBL559109
+O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CCC[C@H]2c2cccnc2)cc1	CHEMBL4100810
+Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)C1CCS(=O)(=O)C1	CHEMBL1808882
+CN1C[C@@H](CC#N)C[C@H]1c1cccnc1	CHEMBL334001
+COc1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1	CHEMBL3674856
+CSc1ccc(N2C(=O)C(=O)C(C(=O)C(C)(C)C)C2c2cccnc2OCCO)cc1	CHEMBL3669813
+CCN(C)C(=O)c1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1	CHEMBL3679834
+CN1C(=O)C(C(=O)O)C[C@@H]1c1cccnc1	CHEMBL3126035
+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NCC(C)(C)O)c2n1	CHEMBL3676029
+CC(NC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12)C1CC1	CHEMBL3675987
+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
+CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1cccnc1N1CCOCC1	CHEMBL3679789
+Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)N[C@@H]4CCCC[C@H]4O)c3n2)c1=O	CHEMBL3676096
+CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1	CHEMBL1179025
+COCCOc1ncccc1[C@@H]1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1	CHEMBL3679738
+COCc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	CHEMBL3669806
+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
+CC(=O)O[C@H]1C[C@@H](c2cccnc2)N(C)C1	CHEMBL419230
+Cc1cc(N2CCCC2c2cccnc2)nc(C)n1	CHEMBL3454373
+Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)NC4(C)CC4)c3n2)c1=O	CHEMBL3676099
+NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccnc3)cc2)c2ccccc12	CHEMBL4095563
+Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)Nc4cccnc4)c3n2)c1=O	CHEMBL3676093
+CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1cccnc1OCC(N)=O	CHEMBL3669838
+O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCCN1CC(=O)N1CCCC1c1cccnc1	CHEMBL1923459
+Cc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC(C)(C)C)c2n1	CHEMBL3676051
+CN1CCCC1c1ccc(Cl)nc1	CHEMBL70050
+CN1CC[C@@H]2CCc3cc[n+]([BH2-]C#N)cc3[C@@H]21	CHEMBL21553
+Cc1cc(-c2cccc(Cl)c2)ncc1C1CC(F)CN1C(=O)C1CCC1	CHEMBL1808900
+COC[C@H]1C[C@@H](c2cccnc2)N(C)C1	CHEMBL119227
+Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2cccnc2)s1	CHEMBL1779603
+CN1C(=O)[C@@H](C(N)=O)C[C@@H]1c1cccnc1	CHEMBL3126036
+CCCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C	CHEMBL1178973
+COc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1	CHEMBL3669767
+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC3CCC(O)CC3)c2n1	CHEMBL3904952
+COC(=O)N1CC[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)c3cc(Cl)nc(Cl)c3[C@@H]21	CHEMBL224667
+COc1ccncc1C1CCCN1C	CHEMBL370168
+CCCc1cncc(C2CCCN2C)c1	CHEMBL382287
+CN1CCCC1c1cccnc1.O=S(=O)(O)O	CHEMBL2142095
+CCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]	CHEMBL559757
+CN1CCC[C@H]1c1ccc[n+](CCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1	CHEMBL1183837
+COCCOc1ncccc1C1C(C(=O)C2CCCC2)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	CHEMBL3679783
+CCCC[C@H]1CC[C@@H](c2cccnc2)N1C	CHEMBL119581
+CC1(NC(=O)c2cnn3ccc(N4CCCC4c4cncc(F)c4)nc23)CCC1	CHEMBL3675976
+Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3cccnc3C(=O)NC(C)C)cc2)s1	CHEMBL3679837
+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
+O=C(Nc1ccccc1C(F)(F)F)N1CCCC1c1cccnc1	CHEMBL1353542
+CN1CCC[C@H]1c1ccc[n+](CCCC#Cc2cccc(C#CCCC[n+]3cccc([C@@H]4CCCN4C)c3)c2)c1.[Br-].[Br-]	CHEMBL391220
+CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)C1c1cccnc1OCCO	CHEMBL3669808
+CN1CCC[C@H]1c1ccc[n+](CCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[I-].[I-]	CHEMBL105440
+CCN1C(=S)N2CCCC2c2c1nc(-c1cccc(O)c1)c(C#N)c2N1CCOCC1	CHEMBL3589375
+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NCC(O)CO)c2n1	CHEMBL3676020
+CCN(C)C(=O)[C@H]1C[C@@](CC(C)C)(C(=O)OC)N(C)[C@H]1c1cccnc1	CHEMBL3475081
+COCCOc1ncccc1[C@H]1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	CHEMBL3674936
+Cc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NCCO)c2n1	CHEMBL3676056
+CN1CCCC1c1ccc(F)nc1	CHEMBL72470
+COCCOc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1	CHEMBL3669807
+CC(C)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12	CHEMBL3675968
+CN1CCC[C@@]1(O)c1cccnc1	CHEMBL3544720
+CN1CCCC1c1ccc(CCCc2ccccc2)nc1	CHEMBL361703
+Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cncs1	CHEMBL1808873
+CCN1C(=S)N2CCCC2c2c1nc(-c1ccc(OC)c(OC)c1)c(C#N)c2N1CCOCC1	CHEMBL3589379
+Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)NC3CCC3)c2n1	CHEMBL3676053
+CCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21	CHEMBL1179016
+CN1CCC[C@H]1c1ccc[n+](CCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1	CHEMBL1179917
+Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)NC3(CO)CC3)c2n1	CHEMBL3676061
+Cc1ncccc1C1CCCN1C	CHEMBL160034
+COCC(C)NC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12	CHEMBL3675992
+c1cncc(C2CCCN2C2c3ccccc3Oc3ccccc32)c1	CHEMBL278775
+CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ncccc4C4CCCN4C)ccc3OCC)nc12	CHEMBL2047881
+CCc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC3CC3)c2n1	CHEMBL3676050
+CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)C1c1cccnc1OCCO	CHEMBL3674760
+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)N3CC(C)(O)C3)c2n1	CHEMBL3676018
+C=CC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]	CHEMBL558518
+CC1(O)CN(C(=O)c2cnn3ccc(N4CCC[C@@H]4c4cncc(F)c4)nc23)C1	CHEMBL3675967
+CCCCC#CCCCCCC[n+]1cccc(C2CCCN2C)c1	CHEMBL1198250
+COC(=O)COCc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	CHEMBL3669821
+CN1CCCC1c1ccc(CCc2ccc(Cl)cc2)nc1	CHEMBL189470
+COc1ncccc1C1C(C(=O)CC(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	CHEMBL3674964
+CCCCCOc1ccc(C[C@H](NC(=O)C2CC(=O)N(C)C2c2cccnc2)C(=O)O)cc1	CHEMBL352062
+CN1CCC[C@H]1c1ccc[n+](CCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[I-].[I-]	CHEMBL320514
+Cc1nc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3cccnc3N3CCOCC3)cc2)no1	CHEMBL3679788
+Cc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC[C@@H](C)O)c2n1	CHEMBL3676057
+O=C1CC[C@]2(c3cccnc3)O[C@@H](COc3ccc(Cl)cc3)CN12	CHEMBL442410
+COC(=O)N1CC[C@@H]2CCc3ccnc(Cl)c3[C@@H]21	CHEMBL374612
 Cc1ccc(-c2cc(C(=O)N3CCCC3c3cccnc3)[nH]n2)o1	CHEMBL3485246
-NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccnc3)cc2)c(Cl)c1	CHEMBL1921841
+C=CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-]	CHEMBL563663
+Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)NC4CC4)c3n2)c1=O	CHEMBL3676090
+C[C@@H](NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cn(C)c3=O)nc12)C1CC1	CHEMBL3676097
+O=C(c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)N1CC(CO)C1	CHEMBL3676001
+Cc1cc(-c2cccc(Cl)c2)ncc1C1CC(F)CN1C(=O)c1cncs1	CHEMBL1808899
+CN1CCC[C@H]1c1ccc[n+]([BH2-]C#N)c1	CHEMBL282473
+C=CCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-]	CHEMBL561470
+CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]	CHEMBL3612360
+CN1CCCC1c1cncc(C2CCCN2C)c1	CHEMBL3593860
+c1cc2c(cn1)[C@H]1CCCN1CC2	CHEMBL3578315
+O=C(NCCO)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12	CHEMBL3675986
+COCCNC(=O)c1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1	CHEMBL3679839
+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC[C@@H](C)O)c2n1	CHEMBL3676028
+COCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)c2)cc1	CHEMBL3674792
+COc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	CHEMBL3669826
+Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1ccncn1	CHEMBL1808876
+CCCCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C	CHEMBL1179053
+CSC[C@H]1C[C@@H](c2cccnc2)N(C)C1	CHEMBL119144
+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NOCCOC(C)(C)C)c2n1	CHEMBL3676023
+CN1CCCC1c1ccc(C(=O)O)nc1	CHEMBL370709
+O=C(NCC1CC1)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12	CHEMBL3675980
+C[C@@H](NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)C1CC1	CHEMBL3675997
+CCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]	CHEMBL538685
+O=C(NOCCO)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3Cl)nc12	CHEMBL3676087
+CN1C(=O)CCC1c1cccnc1	CHEMBL664
+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC[C@@H](O)CO)c2n1	CHEMBL3676021
+Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3cccnc3C(N)=O)cc2)s1	CHEMBL3679831
+Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)NC3CCC(O)CC3)c2n1	CHEMBL3955007
+Cc1cc(C(=O)N2CCCC2c2ccc(-c3cccc(Cl)c3)nc2)no1	CHEMBL1808869
+COCCOc1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	CHEMBL3674772
+Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)N[C@H]3CC[C@H](O)C3)c2n1	CHEMBL3676063
+CC(C)NC(=O)c1cnn2ccc(N3[C@H](CO)CC[C@@H]3c3cncc(F)c3)nc12	CHEMBL3676080
+CC(C)(CF)NC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CO)nc12	CHEMBL3675956
+CN1CCCC1c1ccc[n+](CCCc2ccc(-c3ccc(CCC[n+]4cccc(C5CCCN5C)c4)cc3)cc2)c1	CHEMBL1197966
+O=C(NCC(F)CCl)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12	CHEMBL3675972
+C[C@H]1CC[C@@H](c2cccnc2)N1C	CHEMBL116645
+COCCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1	CHEMBL3679828
+CN1CCCC1c1ccc(Nc2cc(-c3cc(F)cc(N4CCc5c(sc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1	CHEMBL3670116
+O=C(C1CCC1)N1CCCC1c1ccc(-c2cccc(Cl)c2)nc1	CHEMBL1808871
+COc1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)c2)cc1	CHEMBL3674886
+CCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C	CHEMBL1183508
+COCc1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	CHEMBL3674842
+CN1CCCC1c1ccc(N)nc1	CHEMBL70774
+CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1	CHEMBL1179042
+O=C(NC1CCOCC1)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12	CHEMBL3675947
+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)Nc3ccn(C(C)C)n3)c2n1	CHEMBL3676106
+O=C(c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)N1CC[C@H](O)C1	CHEMBL3676002
+CCNC(=O)c1cc2c(N3CCCC3c3cccnc3)ccnc2[nH]1	CHEMBL4064004
+CCN1CCCC1c1cccnc1	CHEMBL163042
+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)Nc3ccc(=O)[nH]c3)c2n1	CHEMBL3676032
+COc1ccc(C2CCCN2C)cn1	CHEMBL292114
+CCCCc1ccc(C2CCCN2C)cn1	CHEMBL320023
+O=S(=O)(Nc1ncns1)c1ccc2c(N3CCCC3c3cccnc3)cccc2c1	CHEMBL3682681
+Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)NC3(C)CC3)c2n1	CHEMBL3676058
+CCC[n+]1cccc([C@@H]2CCCN2C)c1	CHEMBL1197124
+Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)C1CCC1	CHEMBL1808881
+Cc1cc(-c2cc(F)cc(Cl)c2)ncc1C1CCCN1C(=O)c1cncs1	CHEMBL1808892
+CN1CCCC1c1ccc(CCc2ccccc2)nc1	CHEMBL190295
+C=CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1	CHEMBL1197241
+O=C1CC[C@@H](c2cccnc2)N1CO	CHEMBL3544621
+Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(N)=O)c2n1	CHEMBL3676055
+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC3CCN(S(C)(=O)=O)CC3)c2n1	CHEMBL3676033
+CN1CCCC1c1ccc(Br)nc1	CHEMBL58231
+c1cc2c(cn1)[C@H]1N3CCC1(CC3)C2	CHEMBL2112676
+CCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1	CHEMBL1196877
 NC(=O)c1ccc(Oc2ccc(CN3CCC[C@@H]3c3cccnc3)cc2)c(Cl)c1	CHEMBL1921843
+CS(=O)(=O)N1CCC(NC(=O)c2cnn3ccc(N4CCCC4c4cncc(F)c4)nc23)CC1	CHEMBL3675945
+CCc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)NCC(C)(C)O)c2n1	CHEMBL3676068
+O=S(=O)(Nc1ncns1)c1ccc2c(N3CCC[C@@H]3c3cccnc3)cccc2c1	CHEMBL3682682
+C[C@@H]1CC[C@@H](c2cccnc2)N1C	CHEMBL118038
+Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)N[C@H](CO)C(C)(C)C)c3n2)c1=O	CHEMBL3676095
+C[C@H](NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)C1CC1	CHEMBL3675998
+Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)N[C@H]3CN4CCC3CC4)c2n1	CHEMBL3676065
+Cc1cc(-c2cc(F)cc(F)c2)ncc1C1CCCN1C(=O)c1cncs1	CHEMBL1808890
+c1cncc(C2CCCN2c2ccnc3[nH]ncc23)c1	CHEMBL4066892
+O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC1c1cccnc1	CHEMBL560283
+COCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	CHEMBL3669812
+CN1CCC[C@H]1c1ccc[n+](CCCC#Cc2cccc(C#CCCC[n+]3cccc([C@@H]4CCCN4C)c3)c2)c1	CHEMBL1185135
+O=C(C1CCC1)N1CCCC1c1cnc(-c2cccc(Cl)c2)cc1O	CHEMBL1808886
+Cc1cc(C)nc(N2CCCC2c2cccnc2)n1	CHEMBL3436596
+c1cc2c(cn1)[C@@H]1CCCN1CC2	CHEMBL3578316
+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
+c1ccc(CN2CCCC2c2cccnc2)cc1	CHEMBL163552
+Cc1cc(-c2cc(F)cc(F)c2)ncc1C1CCCN1C(=O)c1cnccn1	CHEMBL1808891
+CC(NC(=O)c1cnn2ccc(N3C(CO)CCC3c3cncc(F)c3)nc12)C(F)(F)F	CHEMBL3676078
+COCCOc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1	CHEMBL3669786
+CNC(=O)COc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	CHEMBL3669837
+COCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1	CHEMBL3674791
+CC1(NC(=O)c2cnn3ccc(N4CCC[C@@H]4c4cncc(F)c4)nc23)CC1	CHEMBL3675966
+CN1CCC(CO)[C@H]1c1cccnc1	CHEMBL325426
+CCCCC/C=C/CCC[n+]1cccc([C@@H]2CCCN2C)c1	CHEMBL1197030
+CN1CCC[C@@H]1c1cccnc1	CHEMBL9732
+CC(=O)[C@H]1OC([n+]2cccc([C@@H]3CCC(=O)N3C)c2)[C@H](O)[C@@H](O)[C@@H]1O	CHEMBL3559662
+O=C(c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)N1CCCC1	CHEMBL3675969
+Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3cccnc3OCCCO)cc2)s1	CHEMBL3679827
+CCOc1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	CHEMBL3674943
+C[C@H](O)CNC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12	CHEMBL3675983
+C[C@@H](NC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12)C(F)(F)F	CHEMBL3676003
+O=C(NCC(F)(F)F)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12	CHEMBL3676005
+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
+c1cc2c(cn1)C1CCCN1CC2	CHEMBL3578314
+CN1C[C@@H](CF)C[C@H]1c1cccnc1	CHEMBL116706
+CC1(NC(=O)c2cnn3ccc(N4[C@H](CO)CC[C@@H]4c4cncc(F)c4)nc23)CC1	CHEMBL3676079
+C=CCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-]	CHEMBL561670
+CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]	CHEMBL3612361
+Cc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC3CC3)c2n1	CHEMBL3676049
+O=C(N[C@@H]1CCCC[C@H]1O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12	CHEMBL3676010
+CN1CCCC1c1cnc2cc3ccncc3cc2c1	CHEMBL61883
+Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cnccn1	CHEMBL1808875
+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC3CCN(CCO)CC3)c2n1	CHEMBL3676030
+CCCCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]	CHEMBL55606
+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
+C[N+]1([O-])CCC[C@H]1c1cccnc1	CHEMBL3544718
+O=C(c1cnccn1)N1CCCC1c1ccc(-c2cccc(Cl)c2)nc1	CHEMBL1808870
+CN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1	CHEMBL2165407
+CCCC/C=C/CC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-]	CHEMBL562649
+Cn1cccc1-c1cc(C(=O)N2CCCC2c2cccnc2)[nH]n1	CHEMBL3486928
+Cc1cncc([C@@H]2CCC[N+]2(C)[O-])c1	CHEMBL3640778
+Cc1cc(-c2cccc(Cl)c2)ncc1C1CC(O)CN1C(=O)C1CCC1	CHEMBL1808897
+CC(C)(CF)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12	CHEMBL3675946
+CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-]	CHEMBL105342
+CCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-]	CHEMBL3612356
+CONC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12	CHEMBL3675948
+Cc1cc(-c2cccc(Cl)c2)ncc1C1CC(F)CN1C(=O)c1cnccn1	CHEMBL1806522
+CN1[C@H](c2ccccc2)CC[C@H]1c1cccnc1	CHEMBL116998
+O=C(c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)N1CCCCC1	CHEMBL3676011
+CCc1cncc(C2CCCN2C)c1	CHEMBL111526
+CN1CCCC1c1ccc[n+](CCCc2ccc(-c3ccc(CCC[n+]4cccc(C5CCCN5C)c4)cc3)cc2)c1.[Br-].[Br-]	CHEMBL592152
+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
+CCN1C(=S)N2CCCC2c2c1nc(-c1cccc(OC)c1)c(C#N)c2N1CCOCC1	CHEMBL3589376
+COc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)c2)cc1	CHEMBL3674838
+Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)N3CC(O)C3)c2n1	CHEMBL3676060
+CN1CCC[C@H]1c1ccc[n+](CCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1	CHEMBL1179945
+CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1cccnc1OCCO	CHEMBL3669819
+CCCCCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21	CHEMBL1179033
+O=C(N[C@H]1CCC[C@H]1O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12	CHEMBL3675978
+O=C(N[C@@H]1CCC[C@@H]1O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12	CHEMBL3676009
+CN1CCC[C@H]1c1cccnc1.O=C(O)C(O)C(O)C(=O)O	CHEMBL1448280
+CCCC/C=C\CC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-]	CHEMBL560330
+COCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(SC)cc1	CHEMBL3679751
+CCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-]	CHEMBL54225
+COC(=O)N1CC[C@@H]2C=Cc3cc(Cl)nc(Cl)c3[C@@H]21	CHEMBL374956
+CCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-]	CHEMBL3612357
+CCCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21	CHEMBL1185930
 NC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccnc3)cc2)c(Cl)c1	CHEMBL1921842
-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
+CN1C(=O)[C@H](O)C[C@@H]1c1cccnc1	CHEMBL3126034
+CN1CCC[C@H]1c1ccc[n+](CCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]	CHEMBL3612358
+COc1ccnc(OC)c1C1CC(C)C(=O)N1Cc1ccc2oc3ccccc3c2c1	CHEMBL3985834
+O=C(NC1COC1)c1cc2c(N3CCCC3c3cccnc3)ccnc2[nH]1	CHEMBL4083992
+CN1C[C@@H](O)C[C@H]1c1cccnc1	CHEMBL117339
+C[C@H](NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cn(C)c3=O)nc12)C1CC1	CHEMBL3676098
+CN1CC[C@H]2CCc3c(ccc[n+]3[BH2-]C#N)[C@H]21	CHEMBL277416
+CCCCC#CCC[n+]1cccc([C@@H]2CCCN2C)c1	CHEMBL1197029
+Nc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)N3CCC3)c2n1	CHEMBL3676086
+CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2c2ccc(OC)nc2)n2c1COCC2)c1ccccc1	CHEMBL4115509
+CN1CCC[C@H]1c1ccc[n+](CCCCCc2ccccc2CCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1	CHEMBL1182431
+CC(=O)N1CCCC1c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1	CHEMBL3900434
+CN1CCCC1c1cncc(F)c1	CHEMBL62128
+COCCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1	CHEMBL3679737
+C[C@H]1C[C@@H](c2cccnc2)N(C)C1	CHEMBL432837
+Cc1cc(-c2cccc(Cl)c2)ncc1C1CC(O)CN1C(=O)c1nccs1	CHEMBL1808896
+CN1CCC[C@@]12CCc1ccncc12	CHEMBL2111861
+Cc1cc(-c2cccc(F)c2)ncc1C1CCCN1C(=O)c1cncs1	CHEMBL1808888
+CN1CCC[C@@H]1c1cccnc1.Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1	CHEMBL2448607
 O=C(C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1)N1CCCC1c1cccnc1	CHEMBL2348671
-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
-c1cncc(C2CCCN2C2c3ccccc3Oc3ccccc32)c1	CHEMBL278775
-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
+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)NC(=O)c1cnn2ccc(N3[C@@H](c4cncc(F)c4)CC[C@@]3(C)CO)nc12	CHEMBL3676084
+COc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1	CHEMBL3669766
+CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]	CHEMBL56296
+COc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)C1CCC1	CHEMBL1808885
+CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)C1c1cccnc1OCCO	CHEMBL3669814
+CN1C[C@@H](OS(C)(=O)=O)C[C@H]1c1cccnc1	CHEMBL119186
+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NCCCO)c2n1	CHEMBL3676019
+C[N@@+]1(Cc2ccc(Cl)c(Cl)c2)CCC[C@@H]1c1ccc[n+](Cc2ccc(Cl)c(Cl)c2)c1	CHEMBL1318824
+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
+COCCOc1ncccc1[C@@H]1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	CHEMBL3674905
+COC(=O)N1CC[C@@H]2CCc3ccncc3[C@@H]21	CHEMBL224871
+CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1	CHEMBL1185546
 Cn1cc(NC(=O)N2CCCC2c2cccnc2)ccc1=O	CHEMBL3453894
-CCN1CCCC1c1cccnc1	CHEMBL163042
-O=S(=O)(Nc1ncns1)c1ccc2c(N3CCCC3c3cccnc3)cccc2c1	CHEMBL3682681
-O=C(NC1COC1)c1cc2c(N3CCCC3c3cccnc3)ccnc2[nH]1	CHEMBL4083992
-O=CN1CCC[C@H]1c1cccnc1	CHEMBL3126024
-Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2cccnc2)s1	CHEMBL1779603
-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
\ No newline at end of file
+CN1C(=O)[C@H](O)C[C@H]1c1cccnc1	CHEMBL1614639
+O=C(Nc1ccc(F)cn1)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12	CHEMBL3675970
+CN1CCCC1c1cncc(Cl)c1	CHEMBL61013
+CCCCCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-]	CHEMBL55211
+Cc1cc(-c2cccc(Cl)c2)ncc1[C@H]1CCCN1C(=O)c1nccs1	CHEMBL1808901
+COc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cncs1	CHEMBL1808884
+O=C(c1cc(-c2ccc(O)cc2)n[nH]1)N1CCCC1c1cccnc1	CHEMBL3474057
+CCCc1ccc(C2CCCN2C)cn1	CHEMBL103537
+O=C(c1cncs1)N1CCCC1c1ccc(-c2cccc(Cl)c2)nc1	CHEMBL1808868
+O=C(N[C@H]1CCC[C@@H]1O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12	CHEMBL3675977
+CNC(=O)c1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1	CHEMBL3679832
+Cc1ccc(Nc2ncc(C3CCCN3C(=O)c3nccs3)cc2Cl)cn1	CHEMBL3600431
+Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCC1c1cccnc1	CHEMBL2336227
+O=C(NC1(CO)CC1)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12	CHEMBL3675981
+CCCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C.[I-]	CHEMBL52088
+COCCOc1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1	CHEMBL3674875
+NC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CO)nc12	CHEMBL3675957
+CCc1ccc(C2CCCN2C)cn1	CHEMBL103225
+CC1CCN(C)[C@@H]1c1cccnc1	CHEMBL119019
+CC(C)(C#N)NC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12	CHEMBL3675944
+CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[I-].[I-]	CHEMBL106542
+CN1CCC[C@H]1c1ccc[n+](CCCCCc2ccccc2CCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-]	CHEMBL238768
+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)N[C@H]3CC[C@H](O)C3)c2n1	CHEMBL3676025
+CCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]	CHEMBL293527
+CCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1	CHEMBL1183372
+COCCN(C)C(=O)c1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1	CHEMBL3679840
+CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)C1c1cccnc1OCCO	CHEMBL3674756
+Cc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1	CHEMBL3669787
+CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)C1c1cccnc1OCCCO	CHEMBL3679825
+O=C(NC1(C(F)(F)F)CC1)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12	CHEMBL3675973
+Cc1ncsc1CCC(=O)N1CCCC1c1cccnc1	CHEMBL3476252
+Cc1ncc(C2CCCN2C)c2c1[nH]c1ccccc12	CHEMBL500286
+CCCC/C=C\CC[n+]1cccc([C@@H]2CCCN2C)c1	CHEMBL1197132
+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
+COCC1CCN(C)[C@@H]1c1cccnc1	CHEMBL119020
+Cc1ccc(C2CCCN2C)cn1	CHEMBL294757
+CCCCCCC#CCC[n+]1cccc([C@@H]2CCCN2C)c1	CHEMBL1197164
+CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1	CHEMBL1179963
+C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1	CHEMBL4297627
+CN1CCC2CCc3ccncc3C21	CHEMBL324227
+CCO.CN1CCC[C@H]1c1cccnc1	CHEMBL3137669
+O=C(NC1CCC(O)CC1)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12	CHEMBL3902802
+c1cncc(C2C3CCN2CC3)c1	CHEMBL130814
+O=C(c1cccs1)N1CCCC1c1ccc(-c2cccc(Cl)c2)nc1	CHEMBL1808866
+CN1CC[C@H]2CCc3ncccc3[C@H]21	CHEMBL281410
+Cc1cc(-c2cccc(F)c2)ncc1C1CCCN1C(=O)c1cnccn1	CHEMBL1808889
+Cc1cc(-c2cccc(Cl)c2)ncc1C1CC(O)CN1C(=O)c1cnccn1	CHEMBL1808898
+CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1	CHEMBL3614076
+CN1C2CCc3ccncc3C1CC2	CHEMBL423579
+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
+Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)NC4CCC(O)CC4)c3n2)c1=O	CHEMBL3937419
+COCCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	CHEMBL3679824
+CCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21	CHEMBL1185506
+COCCOc1ncccc1C1C(C(=O)C2CCCC2)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1	CHEMBL3679787
+NC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12	CHEMBL3675991
+CN1C(=[Se])CC[C@H]1c1cccnc1	CHEMBL3114542
+Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)C1CC(=O)N(C)C1	CHEMBL1808883
+CN1CCCC1c1cccnc1Cl	CHEMBL71112
+Cc1cc(C(=O)N2CCCC2c2cnc(-c3cccc(Cl)c3)cc2C)no1	CHEMBL1808874
+CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1cccnc1OCC(=O)O	CHEMBL3669834
+C#Cc1cncc([C@@H]2CCCN2C)c1.O=C(O)/C=C/C(=O)O	CHEMBL2146093
+COc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	CHEMBL3669765
+CCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1	CHEMBL1189396
+CCN1C(=O)CCC1c1cccnc1	CHEMBL3126031
+CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1cccnc1OCCO	CHEMBL3669817
+CCCCCCC#CCC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-]	CHEMBL561389
+COCCOc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(SC)cc1	CHEMBL3669796
+CN1CCC[C@H]1c1cccnc1.CN1CCC[C@H]1c1cccnc1.O=S(=O)(O)O	CHEMBL3182465
+CCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]	CHEMBL558517
+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
+COC1CN(C(=O)c2cnn3ccc(N4CCC[C@@H]4c4cncc(F)c4)nc23)C1	CHEMBL3675971
+COCCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)c2)cc1	CHEMBL3679830
+CN1CCCC1c1cnc2ccccc2c1	CHEMBL161944
+Cc1cncc(C2CCCN2C)c1	CHEMBL364003
+COc1ccnc(OC)c1C1CC(C)C(=O)N1Cc1csc(-c2ccc(C)cc2)n1	CHEMBL3926444
+CCCCC/C=C/CCC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-]	CHEMBL559110
+CCc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)N[C@H]3CC[C@H](O)C3)c2n1	CHEMBL3676067
+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NCCCNC(=O)OC(C)(C)C)c2n1	CHEMBL3676015
+O=C(NCC(F)F)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12	CHEMBL3676008
\ No newline at end of file