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diff test-data/out1.smi @ 2:f56492688f43 draft

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"planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
author bgruening
date Fri, 06 Sep 2019 07:50:15 -0400
parents 915e9be38994
children
line wrap: on
line diff
--- a/test-data/out1.smi	Mon Aug 12 12:57:32 2019 -0400
+++ b/test-data/out1.smi	Fri Sep 06 07:50:15 2019 -0400
@@ -1,47 +1,47 @@
-CN1CCCC1c2cccnc2
-CN1CCC[C@@H]1c2cccnc2
-CN1CCC[C@H]1c2cccnc2
-CCN1CCCC1c2cccnc2
-CN1CCCC1c2ccc(C)nc2
-CCc1ccc(cn1)C2CCCN2C
-CN1CCCC1c2cncc(C)c2
-CCCc1ccc(cn1)C2CCCN2C
-CCc1cncc(c1)C2CCCN2C
-CN1CCCC[C@H]1c2cccnc2
-CN1CCCCC1c2cccnc2
-CCCc1cncc(c1)C2CCCN2C
-CN1CCCC1c2cccnc2C
-CCCCc1ccc(cn1)C2CCCN2C
-CCCCCc1ccc(cn1)C2CCCN2C
-CC1CCN(C)[C@@H]1c2cccnc2
-CN1CCCC1c2ccc(CCCc3ccccc3)nc2
-CN1CCCC1c2cncc(Cl)c2
-CN1CCCC1c2ccc(CCc3ccccc3)nc2
-CN1CCC[C@H]1c2ccccc2
-CN1CCCC1c2ccccc2
-CN1CCC[C@H]1c2ccccn2
-CN1CCCC1c2cncc(F)c2
-COc1cncc(c1)C2CCCN2C
-CN1CCCC1c2cncc(Br)c2
-CN1CCCC1c2ccc(nc2)c3ccccc3
-CN1CCCC1c2ccc(\C=C\c3ccccc3)nc2
-COc1ccncc1C2CCCN2C
-CCCC[C@H]1CC[C@H](N1C)c2cccnc2
-CCCC[C@@H]1CC[C@H](N1C)c2cccnc2
-CN1CCCC1c2cnccc2N
-C[C@H]1C[C@H](N(C)C1)c2cccnc2
-CC[C@H]1C[C@H](N(C)C1)c2cccnc2
-CN1CCCC1c2ccc(CCc3ccc(Cl)cc3)nc2
-CN1CCCC1c2ccc(Cl)nc2
-CN1CCCC1c2ccc(C)cc2
-COCC1CCN(C)[C@@H]1c2cccnc2
-C(N1CCCC1c2cccnc2)c3ccccc3
-C[C@H]1CC[C@H](N1C)c2cccnc2
-C[C@@H]1CC[C@H](N1C)c2cccnc2
-CN1CCCC1c2ccc(Cl)cc2
-CN1CCCC1c2ccc(F)nc2
-CN1CCC(CF)[C@H]1c2cccnc2
-CN1CCCC1c2ccc(Br)nc2
-COc1ccc(CCc2ccc(cn2)C3CCCN3C)cc1
-CN1CCC(CO)[C@H]1c2cccnc2
-CN1CCCC1c2cnc3ccccc3c2
\ No newline at end of file
+CN1CCCC1c2ccc(Cl)cc2	CHEMBL279352
+CCCC[C@H]1CC[C@H](N1C)c2cccnc2	CHEMBL119581
+CN1CCCC1c2ccc(F)nc2	CHEMBL72470
+C[C@H]1CC[C@H](N1C)c2cccnc2	CHEMBL116645
+CCCC[C@@H]1CC[C@H](N1C)c2cccnc2	CHEMBL119574
+CN1CCCC1c2ccc(CCc3ccc(Cl)cc3)nc2	CHEMBL189470
+CN1CCC[C@H]1c2cccnc2	CHEMBL3
+CN1CCCC1c2cncc(Cl)c2	CHEMBL61013
+CCCCCc1ccc(cn1)C2CCCN2C	CHEMBL103566
+CN1CCCC1c2cccnc2	CHEMBL440464
+CN1CCCC1c2ccc(nc2)c3ccccc3	CHEMBL350748
+CN1CCCC1c2cnccc2N	CHEMBL193763
+C(N1CCCC1c2cccnc2)c3ccccc3	CHEMBL163552
+COCC1CCN(C)[C@@H]1c2cccnc2	CHEMBL119020
+CN1CCCC1c2ccc(C)nc2	CHEMBL294757
+CN1CCCC1c2ccc(C)cc2	CHEMBL180376
+CN1CCCC[C@H]1c2cccnc2	CHEMBL3640783
+C[C@@H]1CC[C@H](N1C)c2cccnc2	CHEMBL118038
+CN1CCC[C@H]1c2ccccn2	CHEMBL2068760
+CN1CCCC1c2cccnc2C	CHEMBL160034
+CCc1ccc(cn1)C2CCCN2C	CHEMBL103225
+C[C@H]1C[C@H](N(C)C1)c2cccnc2	CHEMBL432837
+CC[C@H]1C[C@H](N(C)C1)c2cccnc2	CHEMBL115793
+CN1CCCC1c2ccccc2	CHEMBL367126
+CN1CCCC1c2ccc(CCCc3ccccc3)nc2	CHEMBL361703
+CC1CCN(C)[C@@H]1c2cccnc2	CHEMBL119019
+CN1CCCC1c2ccc(Br)nc2	CHEMBL58231
+CN1CCCCC1c2cccnc2	CHEMBL102246
+CN1CCCC1c2ccc(CCc3ccccc3)nc2	CHEMBL190295
+CN1CCC[C@H]1c2ccccc2	CHEMBL1199383
+COc1cncc(c1)C2CCCN2C	CHEMBL303530
+COc1ccc(CCc2ccc(cn2)C3CCCN3C)cc1	CHEMBL190652
+CN1CCCC1c2cncc(F)c2	CHEMBL62128
+CN1CCCC1c2cncc(C)c2	CHEMBL364003
+CN1CCC(CO)[C@H]1c2cccnc2	CHEMBL325426
+CCN1CCCC1c2cccnc2	CHEMBL163042
+COc1ccncc1C2CCCN2C	CHEMBL370168
+CCc1cncc(c1)C2CCCN2C	CHEMBL111526
+CN1CCC[C@@H]1c2cccnc2	CHEMBL9732
+CN1CCC(CF)[C@H]1c2cccnc2	CHEMBL119016
+CN1CCCC1c2ccc(Cl)nc2	CHEMBL70050
+CN1CCCC1c2cncc(Br)c2	CHEMBL61772
+CN1CCCC1c2ccc(\C=C\c3ccccc3)nc2	CHEMBL190678
+CCCc1cncc(c1)C2CCCN2C	CHEMBL382287
+CN1CCCC1c2cnc3ccccc3c2	CHEMBL161944
+CCCc1ccc(cn1)C2CCCN2C	CHEMBL103537
+CCCCc1ccc(cn1)C2CCCN2C	CHEMBL320023
\ No newline at end of file