Mercurial > repos > bgruening > chembl_structure_pipeline

comparison test-data/out3.smi @ 0:2f59c6239f25 draft default tip

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"planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 78f2261af4e00c830ea311337d0aed9b297aad8e-dirty"
author bgruening
date Sat, 10 Oct 2020 09:43:40 +0000
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-1:000000000000 0:2f59c6239f25
1 CN1CCC[C@H]1c1cccnc1.O=C(O)C(O)C(O)C(=O)O CHEMBL1448280
2 Cn1cccc1-c1cc(C(=O)N2CCCC2c2cccnc2)[nH]n1 CHEMBL3486928
3 O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCCN1CC(=O)N1CCCC1c1cccnc1 CHEMBL1923459
4 CN1CCCC1c1cccnc1.O=S(=O)(O)O CHEMBL2142095
5 CN1CCC[C@@H]1c1cccnc1.Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1 CHEMBL2448607
6 NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccnc3)cc2)c2ccccc12 CHEMBL4095563
7 O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC1c1cccnc1 CHEMBL560283
8 O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(N4CCCC4c4cccnc4)nc23)N1 CHEMBL3984229
9 O=S(=O)(Nc1ncns1)c1ccc2c(N3CCC[C@H]3c3cccnc3)cccc2c1 CHEMBL3692144
10 O=C(c1cc2c([nH]c1=O)CCC2)N1CCCC1c1cccnc1 CHEMBL3458802
11 CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCCC1c1cccnc1 CHEMBL158622
12 c1ccc(CN2CCCC2c2cccnc2)cc1 CHEMBL163552
13 Cc1ncsc1CCC(=O)N1CCCC1c1cccnc1 CHEMBL3476252
14 O=C(c1cc(-c2ccc(O)cc2)n[nH]1)N1CCCC1c1cccnc1 CHEMBL3474057
15 O=C(C(Nc1ccccc1F)c1cc2ccccc2s1)N1CCCC1c1cccnc1 CHEMBL2348659
16 OC(COc1ccccc1-c1nc2ccccc2o1)CN1CCCC1c1cccnc1 CHEMBL608832
17 O=C(Nc1ccccc1F)N1CCCC1c1cccnc1 CHEMBL1870182
18 CN1CCC[C@H]1c1cccnc1.Cl CHEMBL225057
19 O=C(Nc1ccccc1C(F)(F)F)N1CCCC1c1cccnc1 CHEMBL1353542
20 CN1CCC[C@H]1c1cccnc1.C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O CHEMBL3114538
21 Cc1ccc2nc(CN3CCCC3c3cccnc3)cc(O)c2c1 CHEMBL3485916
22 Cc1cc(N2CCCC2c2cccnc2)nc(C)n1 CHEMBL3454373
23 O=S(=O)(Nc1ncns1)c1ccc2c(N3CCC[C@@H]3c3cccnc3)cccc2c1 CHEMBL3682682
24 CN1CCCC1c1cccnc1 CHEMBL440464
25 CN1CCC[C@@H]1c1cccnc1 CHEMBL9732
26 Cc1cc(N(C)C)nc(N2CCCC2c2cccnc2)n1 CHEMBL3454403
27 CN1CCC[C@H]1c1cccnc1.CN1CCC[C@H]1c1cccnc1.O=S(=O)(O)O CHEMBL3182465
28 CCCc1cc(C(=O)N2CCCC2c2cccnc2)[nH]n1 CHEMBL3486295
29 O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CCC[C@H]2c2cccnc2)cc1 CHEMBL4100810
30 CN1CCC[C@H]1c1cccnc1.C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C CHEMBL3114539
31 CCNC(=O)c1cc2c(N3CCCC3c3cccnc3)ccnc2[nH]1 CHEMBL4064004
32 Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCC1c1cccnc1 CHEMBL2336227
33 CN1CCC[C@H]1c1cccnc1.C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL3114541
34 CC1=C(C(=O)N2CCCC2c2cccnc2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1 CHEMBL601248
35 NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccnc3)cc2)nc1 CHEMBL1921840
36 c1cncc(C2CCCN2c2ccnc3[nH]ncc23)c1 CHEMBL4066892
37 CN1CCC[C@H]1c1cccnc1 CHEMBL3
38 CCO.CN1CCC[C@H]1c1cccnc1 CHEMBL3137669
39 Cc1cc(C)nc(N2CCCC2c2cccnc2)n1 CHEMBL3436596
40 Cc1ccc(-c2cc(C(=O)N3CCCC3c3cccnc3)[nH]n2)o1 CHEMBL3485246
41 NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccnc3)cc2)c(Cl)c1 CHEMBL1921841
42 NC(=O)c1ccc(Oc2ccc(CN3CCC[C@@H]3c3cccnc3)cc2)c(Cl)c1 CHEMBL1921843
43 NC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccnc3)cc2)c(Cl)c1 CHEMBL1921842
44 CN1CCC[C@H]1c1cccnc1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O CHEMBL151515
45 O=C(C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1)N1CCCC1c1cccnc1 CHEMBL2348671
46 CN1CCC[C@H]1c1cccnc1.O.O.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O CHEMBL3989563
47 c1cncc(C2CCCN2C2c3ccccc3Oc3ccccc32)c1 CHEMBL278775
48 CN1CCC[C@@H]1c1cccnc1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O CHEMBL2062338
49 Cn1cc(NC(=O)N2CCCC2c2cccnc2)ccc1=O CHEMBL3453894
50 CCN1CCCC1c1cccnc1 CHEMBL163042
51 O=S(=O)(Nc1ncns1)c1ccc2c(N3CCCC3c3cccnc3)cccc2c1 CHEMBL3682681
52 O=C(NC1COC1)c1cc2c(N3CCCC3c3cccnc3)ccnc2[nH]1 CHEMBL4083992
53 O=CN1CCC[C@H]1c1cccnc1 CHEMBL3126024
54 Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2cccnc2)s1 CHEMBL1779603
55 CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCC[C@@H]2c2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C CHEMBL2338711