Mercurial > repos > bgruening > chembl
comparison test-data/out3.smi @ 2:f56492688f43 draft
"planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
author | bgruening |
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date | Fri, 06 Sep 2019 07:50:15 -0400 |
parents | 915e9be38994 |
children | 8b6ba267714b |
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1:6f8458d1cf46 | 2:f56492688f43 |
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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 |