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comparison test-data/out3.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 8b6ba267714b
comparison
equal deleted inserted replaced
1:6f8458d1cf46 2:f56492688f43
1 CN1CCC[C@H]1c2cccnc2 1 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
2 CN1CCC[C@H]1c2ccc[n+]([BH2-]C#N)c2 2 CN1CCC[C@@]1(O)c2cccnc2 CHEMBL3544720
3 CN1CC[C@H]2CCc3ncccc3[C@@H]12 3 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
4 CN1CC[C@H]2CCc3c(ccc[n+]3[BH2-]C#N)[C@@H]12 4 CN1CCC[C@H]1c2ccc[n+](CCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2 CHEMBL1179917
5 CN1[C@@H](CC[C@H]1c2cccnc2)C#N 5 CN1C[C@@H](Cc2ccccc2)C[C@H]1c3cccnc3 CHEMBL420694
6 CN1[C@H](CC[C@H]1c2cccnc2)C#N 6 CC1CCN(C)[C@@H]1c2cccnc2 CHEMBL119019
7 CN1CCC[C@H]1c2cncc(c2)C#C 7 C[C@H]1C[C@H](N(C)C1)c2cccnc2 CHEMBL432837
8 CN1C[C@@H](Cc2ccccc2)C[C@H]1c3cccnc3 8 CN1C(=O)CC[C@@]1(O)c2cccnc2 CHEMBL3544599
9 C[C@@H]1CC[C@H](N1C)c2cccnc2 9 C[C@@H]1CC[C@H](N1C)c2cccnc2 CHEMBL118038
10 C[C@H]1CC[C@H](N1C)c2cccnc2 10 CO[C@H]1C[C@H](N(C)C1)c2cccnc2 CHEMBL326597
11 CC[C@H]1C[C@H](N(C)C1)c2cccnc2 11 CCCC[C@@H]1CC[C@H](N1C)c2cccnc2 CHEMBL119574
12 CN1C[C@@H](O)C[C@H]1c2cccnc2 12 CN1[C@@H](CCC1=O)c2ccc[n+]([O-])c2 CHEMBL3544793
13 CN1CCC(CO)[C@H]1c2cccnc2 13 CN1C[C@@H](CF)C[C@H]1c2cccnc2 CHEMBL116706
14 CSC[C@H]1C[C@H](N(C)C1)c2cccnc2 14 CN1C[C@@H](CO)C[C@H]1c2cccnc2 CHEMBL118849
15 CN1C[C@H](CO)C[C@H]1c2cccnc2 15 CN1C[C@@H](O)C[C@H]1c2cccnc2 CHEMBL117339
16 CN1C[C@@H](CC#N)C[C@H]1c2cccnc2 16 CC[C@H]1C[C@H](N(C)C1)c2cccnc2 CHEMBL115793
17 CN1C[C@@H](CF)C[C@H]1c2cccnc2 17 CN1CCC[C@H]1c2cncc(c2)C#C CHEMBL111659
18 CO[C@H]1C[C@H](N(C)C1)c2cccnc2 18 CN1CCC(CO)[C@H]1c2cccnc2 CHEMBL325426
19 CN1CCC(CF)[C@H]1c2cccnc2 19 CN1CC[C@H]2CCc3ncccc3[C@@H]12 CHEMBL281410
20 CC1CCN(C)[C@@H]1c2cccnc2 20 CN1[C@@H](CC[C@@H]1c2ccccc2)c3cccnc3 CHEMBL443018
21 COCC1CCN(C)[C@@H]1c2cccnc2 21 CN1CCC[C@H]1c2ccc[n+](CCCCc3ccc(CCCC[n+]4cccc(c4)[C@@H]5CCCN5C)cc3)c2 CHEMBL1182422
22 CN1C[C@@H](CO)C[C@H]1c2cccnc2 22 CN1CCC[C@H]1c2ccc[n+](c2)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O CHEMBL3544704
23 CN1C[C@H](C[C@H]1c2cccnc2)OC(=O)C 23 CN1[C@@H](CCC1=O)c2ccc[n+](c2)C3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)C CHEMBL3559662
24 CN1C[C@@H](C[C@H]1c2cccnc2)C#N 24 CN1CCC[C@H]1c2ccc[n+](CCCCCc3ccccc3CCCCC[n+]4cccc(c4)[C@@H]5CCCN5C)c2 CHEMBL1182431
25 CC1CN(C)[C@@H](C1C)c2cccnc2 25 COC[C@H]1C[C@H](N(C)C1)c2cccnc2 CHEMBL119227
26 C[C@H]1C[C@H](N(C)C1)c2cccnc2 26 CN1C[C@H](CO)C[C@H]1c2cccnc2 CHEMBL434607
27 CN1C[C@H](C[C@H]1c2cccnc2)OS(=O)(=O)C 27 CCCCCCCCCC[n+]1cccc(c1)[C@@H]2CCCN2C CHEMBL1179042
28 COC[C@H]1C[C@H](N(C)C1)c2cccnc2 28 CCCCCCCCCC[n+]1cccc2c1CC[C@]3(C)CCN(C)[C@]23C CHEMBL1183842
29 CCCC[C@@H]1CC[C@H](N1C)c2cccnc2 29 CN1[C@H](CC[C@H]1c2cccnc2)C#N CHEMBL84210
30 CCCC[C@H]1CC[C@H](N1C)c2cccnc2 30 CN1C[C@@H](C[C@H]1c2cccnc2)C#N CHEMBL119352
31 CN1[C@@H](CC[C@H]1c2cccnc2)c3ccccc3 31 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
32 CN1[C@@H](CC[C@@H]1c2ccccc2)c3cccnc3 32 CCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12 CHEMBL1185506
33 Clc1ccc(OC[C@H]2CN3C(=O)CC[C@@]3(O2)c4cccnc4)cc1 33 CCCCCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12 CHEMBL1179033
34 Clc1ccc(OC[C@@H]2CN3C(=O)CC[C@@]3(O2)c4cccnc4)cc1 34 CN1[C@@H](CCC1=O)c2ccc[n+](C)c2 CHEMBL3544791
35 CN1[C@@H](CCC1=O)c2cccnc2 35 CN1CCC[C@H]1c2ccc[n+](CCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2 CHEMBL1179945
36 CCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12 36 CN1[C@@H](CCC1=O)c2cccnc2 CHEMBL578211
37 CN1CCC[C@H]1c2ccc[n+](CCCCCCCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2 37 CN1[C@@H](CC[C@H]1c2cccnc2)C#N CHEMBL81899
38 CCCCCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12 38 C[C@H]1CC[C@H](N1C)c2cccnc2 CHEMBL116645
39 CCCCCCCCCCCC[n+]1cccc(c1)[C@@H]2CCCN2C 39 CC1CN(C)[C@@H](C1C)c2cccnc2 CHEMBL334222
40 CCCCCCCCCC[n+]1cccc(c1)[C@@H]2CCCN2C 40 CSC[C@H]1C[C@H](N(C)C1)c2cccnc2 CHEMBL119144
41 CN1CCC[C@H]1c2ccc[n+](CCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2 41 CN1CCC[C@H]1c2cccnc2 CHEMBL3
42 CN1CCC[C@H]1c2ccc[n+](CCCCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2 42 CN1CCC[C@H]1c2ccc[n+](CCCCCCCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2 CHEMBL1179025
43 CN1CCC[C@H]1c2ccc[n+](CCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2 43 CN1CC[C@H]2CCc3c(ccc[n+]3[BH2-]C#N)[C@@H]12 CHEMBL277416
44 CN1CCC[C@H]1c2ccc[n+](CCCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2 44 CN1CCC[C@H]1c2ccc[n+](CCCC#Cc3cccc(c3)C#CCCC[n+]4cccc(c4)[C@@H]5CCCN5C)c2 CHEMBL1185135
45 CN1CCC[C@H]1c2ccc[n+](CCCCc3ccc(CCCC[n+]4cccc(c4)[C@@H]5CCCN5C)cc3)c2 45 COCCOc1ncccc1[C@@H]2C(C(=O)C(C)C)C(=O)C(=O)N2c3ccc(cc3)c4ccsc4 CHEMBL3674905
46 CN1CCC[C@H]1c2ccc[n+](CCCCCc3ccccc3CCCCC[n+]4cccc(c4)[C@@H]5CCCN5C)c2 46 C[N+]1([O-])CCC[C@H]1c2cccnc2 CHEMBL3544718
47 CN1CCC[C@H]1c2ccc[n+](CCCC#Cc3ccccc3C#CCCC[n+]4cccc(c4)[C@@H]5CCCN5C)c2 47 CN1C[C@H](C[C@H]1c2cccnc2)OS(=O)(=O)C CHEMBL119186
48 CN1CCC[C@H]1c2ccc[n+](CCCCCc3cc(CCCCC[n+]4cccc(c4)[C@@H]5CCCN5C)cc(CCCCC[n+]6cccc(c6)[C@@H]7CCCN7C)c3)c2 48 CN1CCC[C@H]1c2ccc[n+](CCCC#Cc3ccccc3C#CCCC[n+]4cccc(c4)[C@@H]5CCCN5C)c2 CHEMBL1182432
49 CN1CCC[C@H]1c2ccc[n+](CCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2 49 CCCCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12 CHEMBL1185915
50 CCCCCCCCCC[n+]1cccc2c1CC[C@]3(C)CCN(C)[C@]23C 50 CN1CCC[C@H]1c2ccc[n+](CCCCCc3cc(CCCCC[n+]4cccc(c4)[C@@H]5CCCN5C)cc(CCCCC[n+]6cccc(c6)[C@@H]7CCCN7C)c3)c2 CHEMBL1182507
51 CN1CCC[C@H]1c2ccc[n+](CCCC#Cc3cccc(c3)C#CCCC[n+]4cccc(c4)[C@@H]5CCCN5C)c2 51 CN1CCC[C@H]1c2ccc[n+](CCCCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2 CHEMBL1179942
52 CCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12 52 Cc1cncc(c1)[C@@H]2CCC[N+]2(C)[O-] CHEMBL3640778
53 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 53 O=S(=O)(Nc1ncns1)c2ccc3c(cccc3c2)N4CCC[C@H]4c5cccnc5 CHEMBL3692144
54 CCCCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12 54 CCCC[C@H]1CC[C@H](N1C)c2cccnc2 CHEMBL119581
55 CCCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12 55 CCCCCCCCCCCC[n+]1cccc(c1)[C@@H]2CCCN2C CHEMBL1179038
56 C[N@+]1(CC[N@+]2(C)CCC[C@@H]2c3cccnc3)CCC[C@H]1c4cccnc4 56 CN1CCC[C@H]1c2ccc[n+]([BH2-]C#N)c2 CHEMBL282473
57 CN1[C@@H](C[C@@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)C1=O)c3cccnc3 57 COCC1CCN(C)[C@@H]1c2cccnc2 CHEMBL119020
58 CN1C(=O)CC[C@@]1(O)c2cccnc2 58 CN1CCC[C@H]1c2ccc[n+](CCCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2 CHEMBL1179963
59 OCN1[C@@H](CCC1=O)c2cccnc2 59 CCCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12 CHEMBL1185930
60 CN1CCC[C@H]1c2ccc[n+](c2)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O 60 CN1CCC(CF)[C@H]1c2cccnc2 CHEMBL119016
61 C[N+]1([O-])CCC[C@H]1c2cccnc2 61 CN1[C@@H](CC[C@H]1c2cccnc2)c3ccccc3 CHEMBL116998
62 CN1CCC[C@@]1(O)c2cccnc2 62 C[N@+]1(CC[N@+]2(C)CCC[C@@H]2c3cccnc3)CCC[C@H]1c4cccnc4 CHEMBL1358826
63 CN1[C@@H](CCC1=O)c2ccc[n+](C)c2 63 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
64 CN1[C@@H](CCC1=O)c2ccc[n+]([O-])c2 64 CN1C[C@@H](CC#N)C[C@H]1c2cccnc2 CHEMBL334001
65 CN1[C@@H](CCC1=O)c2ccc[n+](c2)C3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)C 65 OCN1[C@@H](CCC1=O)c2cccnc2 CHEMBL3544621
66 Cc1cncc(c1)[C@@H]2CCC[N+]2(C)[O-] 66 COCCOc1ncccc1[C@@H]2C(C(=O)C(C)C)C(=O)C(=O)N2c3ccc(cc3)c4ccc(C)s4 CHEMBL3679738
67 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 67 Clc1ccc(OC[C@@H]2CN3C(=O)CC[C@@]3(O2)c4cccnc4)cc1 CHEMBL343159
68 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 68 CN1CCC[C@H]1c2ccc[n+](CCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2 CHEMBL1183837
69 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 69 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
70 COCCOc1ncccc1[C@@H]2C(C(=O)C(C)C)C(=O)C(=O)N2c3ccc(cc3)c4ccsc4 70 CN1C[C@H](C[C@H]1c2cccnc2)OC(=O)C CHEMBL419230
71 COCCOc1ncccc1[C@@H]2C(C(=O)C(C)C)C(=O)C(=O)N2c3ccc(cc3)c4ccc(C)s4 71 CCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12 CHEMBL1179016
72 O=S(=O)(Nc1ncns1)c2ccc3c(cccc3c2)N4CCC[C@H]4c5cccnc5 72 Clc1ccc(OC[C@H]2CN3C(=O)CC[C@@]3(O2)c4cccnc4)cc1 CHEMBL442410