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comparison 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
comparison
equal deleted inserted replaced
1:6f8458d1cf46 2:f56492688f43
1 CN1CCCC1c2cccnc2 1 CN1CCCC1c2ccc(Cl)cc2 CHEMBL279352
2 CN1CCC[C@@H]1c2cccnc2 2 CCCC[C@H]1CC[C@H](N1C)c2cccnc2 CHEMBL119581
3 CN1CCC[C@H]1c2cccnc2 3 CN1CCCC1c2ccc(F)nc2 CHEMBL72470
4 CCN1CCCC1c2cccnc2 4 C[C@H]1CC[C@H](N1C)c2cccnc2 CHEMBL116645
5 CN1CCCC1c2ccc(C)nc2 5 CCCC[C@@H]1CC[C@H](N1C)c2cccnc2 CHEMBL119574
6 CCc1ccc(cn1)C2CCCN2C 6 CN1CCCC1c2ccc(CCc3ccc(Cl)cc3)nc2 CHEMBL189470
7 CN1CCCC1c2cncc(C)c2 7 CN1CCC[C@H]1c2cccnc2 CHEMBL3
8 CCCc1ccc(cn1)C2CCCN2C 8 CN1CCCC1c2cncc(Cl)c2 CHEMBL61013
9 CCc1cncc(c1)C2CCCN2C 9 CCCCCc1ccc(cn1)C2CCCN2C CHEMBL103566
10 CN1CCCC[C@H]1c2cccnc2 10 CN1CCCC1c2cccnc2 CHEMBL440464
11 CN1CCCCC1c2cccnc2 11 CN1CCCC1c2ccc(nc2)c3ccccc3 CHEMBL350748
12 CCCc1cncc(c1)C2CCCN2C 12 CN1CCCC1c2cnccc2N CHEMBL193763
13 CN1CCCC1c2cccnc2C 13 C(N1CCCC1c2cccnc2)c3ccccc3 CHEMBL163552
14 CCCCc1ccc(cn1)C2CCCN2C 14 COCC1CCN(C)[C@@H]1c2cccnc2 CHEMBL119020
15 CCCCCc1ccc(cn1)C2CCCN2C 15 CN1CCCC1c2ccc(C)nc2 CHEMBL294757
16 CC1CCN(C)[C@@H]1c2cccnc2 16 CN1CCCC1c2ccc(C)cc2 CHEMBL180376
17 CN1CCCC1c2ccc(CCCc3ccccc3)nc2 17 CN1CCCC[C@H]1c2cccnc2 CHEMBL3640783
18 CN1CCCC1c2cncc(Cl)c2 18 C[C@@H]1CC[C@H](N1C)c2cccnc2 CHEMBL118038
19 CN1CCCC1c2ccc(CCc3ccccc3)nc2 19 CN1CCC[C@H]1c2ccccn2 CHEMBL2068760
20 CN1CCC[C@H]1c2ccccc2 20 CN1CCCC1c2cccnc2C CHEMBL160034
21 CN1CCCC1c2ccccc2 21 CCc1ccc(cn1)C2CCCN2C CHEMBL103225
22 CN1CCC[C@H]1c2ccccn2 22 C[C@H]1C[C@H](N(C)C1)c2cccnc2 CHEMBL432837
23 CN1CCCC1c2cncc(F)c2 23 CC[C@H]1C[C@H](N(C)C1)c2cccnc2 CHEMBL115793
24 COc1cncc(c1)C2CCCN2C 24 CN1CCCC1c2ccccc2 CHEMBL367126
25 CN1CCCC1c2cncc(Br)c2 25 CN1CCCC1c2ccc(CCCc3ccccc3)nc2 CHEMBL361703
26 CN1CCCC1c2ccc(nc2)c3ccccc3 26 CC1CCN(C)[C@@H]1c2cccnc2 CHEMBL119019
27 CN1CCCC1c2ccc(\C=C\c3ccccc3)nc2 27 CN1CCCC1c2ccc(Br)nc2 CHEMBL58231
28 COc1ccncc1C2CCCN2C 28 CN1CCCCC1c2cccnc2 CHEMBL102246
29 CCCC[C@H]1CC[C@H](N1C)c2cccnc2 29 CN1CCCC1c2ccc(CCc3ccccc3)nc2 CHEMBL190295
30 CCCC[C@@H]1CC[C@H](N1C)c2cccnc2 30 CN1CCC[C@H]1c2ccccc2 CHEMBL1199383
31 CN1CCCC1c2cnccc2N 31 COc1cncc(c1)C2CCCN2C CHEMBL303530
32 C[C@H]1C[C@H](N(C)C1)c2cccnc2 32 COc1ccc(CCc2ccc(cn2)C3CCCN3C)cc1 CHEMBL190652
33 CC[C@H]1C[C@H](N(C)C1)c2cccnc2 33 CN1CCCC1c2cncc(F)c2 CHEMBL62128
34 CN1CCCC1c2ccc(CCc3ccc(Cl)cc3)nc2 34 CN1CCCC1c2cncc(C)c2 CHEMBL364003
35 CN1CCCC1c2ccc(Cl)nc2 35 CN1CCC(CO)[C@H]1c2cccnc2 CHEMBL325426
36 CN1CCCC1c2ccc(C)cc2 36 CCN1CCCC1c2cccnc2 CHEMBL163042
37 COCC1CCN(C)[C@@H]1c2cccnc2 37 COc1ccncc1C2CCCN2C CHEMBL370168
38 C(N1CCCC1c2cccnc2)c3ccccc3 38 CCc1cncc(c1)C2CCCN2C CHEMBL111526
39 C[C@H]1CC[C@H](N1C)c2cccnc2 39 CN1CCC[C@@H]1c2cccnc2 CHEMBL9732
40 C[C@@H]1CC[C@H](N1C)c2cccnc2 40 CN1CCC(CF)[C@H]1c2cccnc2 CHEMBL119016
41 CN1CCCC1c2ccc(Cl)cc2 41 CN1CCCC1c2ccc(Cl)nc2 CHEMBL70050
42 CN1CCCC1c2ccc(F)nc2 42 CN1CCCC1c2cncc(Br)c2 CHEMBL61772
43 CN1CCC(CF)[C@H]1c2cccnc2 43 CN1CCCC1c2ccc(\C=C\c3ccccc3)nc2 CHEMBL190678
44 CN1CCCC1c2ccc(Br)nc2 44 CCCc1cncc(c1)C2CCCN2C CHEMBL382287
45 COc1ccc(CCc2ccc(cn2)C3CCCN3C)cc1 45 CN1CCCC1c2cnc3ccccc3c2 CHEMBL161944
46 CN1CCC(CO)[C@H]1c2cccnc2 46 CCCc1ccc(cn1)C2CCCN2C CHEMBL103537
47 CN1CCCC1c2cnc3ccccc3c2 47 CCCCc1ccc(cn1)C2CCCN2C CHEMBL320023