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comparison test-data/out3.smi @ 0:915e9be38994 draft

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planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 2e3c3c2bd7ecdc9c2968a32f91e81136e0cb3835
author bgruening
date Mon, 05 Aug 2019 05:21:58 -0400
parents
children f56492688f43
comparison
equal deleted inserted replaced
-1:000000000000 0:915e9be38994
1 CN1CCC[C@H]1c2cccnc2
2 CN1CCC[C@H]1c2ccc[n+]([BH2-]C#N)c2
3 CN1CC[C@H]2CCc3ncccc3[C@@H]12
4 CN1CC[C@H]2CCc3c(ccc[n+]3[BH2-]C#N)[C@@H]12
5 CN1[C@@H](CC[C@H]1c2cccnc2)C#N
6 CN1[C@H](CC[C@H]1c2cccnc2)C#N
7 CN1CCC[C@H]1c2cncc(c2)C#C
8 CN1C[C@@H](Cc2ccccc2)C[C@H]1c3cccnc3
9 C[C@@H]1CC[C@H](N1C)c2cccnc2
10 C[C@H]1CC[C@H](N1C)c2cccnc2
11 CC[C@H]1C[C@H](N(C)C1)c2cccnc2
12 CN1C[C@@H](O)C[C@H]1c2cccnc2
13 CN1CCC(CO)[C@H]1c2cccnc2
14 CSC[C@H]1C[C@H](N(C)C1)c2cccnc2
15 CN1C[C@H](CO)C[C@H]1c2cccnc2
16 CN1C[C@@H](CC#N)C[C@H]1c2cccnc2
17 CN1C[C@@H](CF)C[C@H]1c2cccnc2
18 CO[C@H]1C[C@H](N(C)C1)c2cccnc2
19 CN1CCC(CF)[C@H]1c2cccnc2
20 CC1CCN(C)[C@@H]1c2cccnc2
21 COCC1CCN(C)[C@@H]1c2cccnc2
22 CN1C[C@@H](CO)C[C@H]1c2cccnc2
23 CN1C[C@H](C[C@H]1c2cccnc2)OC(=O)C
24 CN1C[C@@H](C[C@H]1c2cccnc2)C#N
25 CC1CN(C)[C@@H](C1C)c2cccnc2
26 C[C@H]1C[C@H](N(C)C1)c2cccnc2
27 CN1C[C@H](C[C@H]1c2cccnc2)OS(=O)(=O)C
28 COC[C@H]1C[C@H](N(C)C1)c2cccnc2
29 CCCC[C@@H]1CC[C@H](N1C)c2cccnc2
30 CCCC[C@H]1CC[C@H](N1C)c2cccnc2
31 CN1[C@@H](CC[C@H]1c2cccnc2)c3ccccc3
32 CN1[C@@H](CC[C@@H]1c2ccccc2)c3cccnc3
33 Clc1ccc(OC[C@H]2CN3C(=O)CC[C@@]3(O2)c4cccnc4)cc1
34 Clc1ccc(OC[C@@H]2CN3C(=O)CC[C@@]3(O2)c4cccnc4)cc1
35 CN1[C@@H](CCC1=O)c2cccnc2
36 CCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12
37 CN1CCC[C@H]1c2ccc[n+](CCCCCCCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2
38 CCCCCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12
39 CCCCCCCCCCCC[n+]1cccc(c1)[C@@H]2CCCN2C
40 CCCCCCCCCC[n+]1cccc(c1)[C@@H]2CCCN2C
41 CN1CCC[C@H]1c2ccc[n+](CCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2
42 CN1CCC[C@H]1c2ccc[n+](CCCCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2
43 CN1CCC[C@H]1c2ccc[n+](CCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2
44 CN1CCC[C@H]1c2ccc[n+](CCCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2
45 CN1CCC[C@H]1c2ccc[n+](CCCCc3ccc(CCCC[n+]4cccc(c4)[C@@H]5CCCN5C)cc3)c2
46 CN1CCC[C@H]1c2ccc[n+](CCCCCc3ccccc3CCCCC[n+]4cccc(c4)[C@@H]5CCCN5C)c2
47 CN1CCC[C@H]1c2ccc[n+](CCCC#Cc3ccccc3C#CCCC[n+]4cccc(c4)[C@@H]5CCCN5C)c2
48 CN1CCC[C@H]1c2ccc[n+](CCCCCc3cc(CCCCC[n+]4cccc(c4)[C@@H]5CCCN5C)cc(CCCCC[n+]6cccc(c6)[C@@H]7CCCN7C)c3)c2
49 CN1CCC[C@H]1c2ccc[n+](CCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2
50 CCCCCCCCCC[n+]1cccc2c1CC[C@]3(C)CCN(C)[C@]23C
51 CN1CCC[C@H]1c2ccc[n+](CCCC#Cc3cccc(c3)C#CCCC[n+]4cccc(c4)[C@@H]5CCCN5C)c2
52 CCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12
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
54 CCCCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12
55 CCCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12
56 C[N@+]1(CC[N@+]2(C)CCC[C@@H]2c3cccnc3)CCC[C@H]1c4cccnc4
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
58 CN1C(=O)CC[C@@]1(O)c2cccnc2
59 OCN1[C@@H](CCC1=O)c2cccnc2
60 CN1CCC[C@H]1c2ccc[n+](c2)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O
61 C[N+]1([O-])CCC[C@H]1c2cccnc2
62 CN1CCC[C@@]1(O)c2cccnc2
63 CN1[C@@H](CCC1=O)c2ccc[n+](C)c2
64 CN1[C@@H](CCC1=O)c2ccc[n+]([O-])c2
65 CN1[C@@H](CCC1=O)c2ccc[n+](c2)C3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)C
66 Cc1cncc(c1)[C@@H]2CCC[N+]2(C)[O-]
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
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
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
70 COCCOc1ncccc1[C@@H]2C(C(=O)C(C)C)C(=O)C(=O)N2c3ccc(cc3)c4ccsc4
71 COCCOc1ncccc1[C@@H]2C(C(=O)C(C)C)C(=O)C(=O)N2c3ccc(cc3)c4ccc(C)s4
72 O=S(=O)(Nc1ncns1)c2ccc3c(cccc3c2)N4CCC[C@H]4c5cccnc5