Mercurial > repos > bgruening > qed
comparison test-data/qed_test.smi @ 0:5ccd3a432785 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
| author | bgruening |
|---|---|
| date | Tue, 23 May 2017 03:57:14 -0400 |
| parents | |
| children |
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| -1:000000000000 | 0:5ccd3a432785 |
|---|---|
| 1 Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1 Abacavir | |
| 2 CC(=O)NCCCS(O)(=O)=O Acamprosate | |
| 3 CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O Acebutolol | |
| 4 CC(=O)Nc1ccc(O)cc1 Acetaminophen | |
| 5 CC(=O)Nc1nnc(s1)S(N)(=O)=O Acetazolamide | |
| 6 CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1 Acetohexamide | |
| 7 CC(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(CCO)CC3)c2c1 Acetophenazine | |
| 8 Fc4ccc(C1CCNCC1COc3ccc2OCOc2c3)cc4 Paroxetine | |
| 9 Cc1oncc1C(=O)Nc2ccc(C(F)(F)F)cc2 Leflunomide | |
| 10 CN1C4CCCC1CC(NC(=O)c2nn(C)c3ccccc23)C4 Granisetron | |
| 11 CCCN2CC(CSC)CC1c3cccc4[nH]cc(CC12)c34 Pergolide | |
| 12 CCc3c(C)[nH]c2CCC(CN1CCOCC1)C(=O)c23 Molindone | |
| 13 CCCCCCCCCCCCCCCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+]([O-])=O)cc1 ChloramphenicalPalmitate | |
| 14 CCCCCCCCCCCCCCCOC(=O)C2C(O)C(O)C(C(NC(=O)C1CC(CCC)CN1C)C(C)Cl)OC2SC ClindamycinPalmitate | |
| 15 CCOc3nc2cccc(C(=O)OC(C)OC(=O)OC1CCCCC1)c2n3Cc6ccc(c4ccccc4c5nn[nH]n5)cc6 CandesartanCilexetil | |
| 16 CN(C)CCC=c2c1ccccc1sc3ccc(Cl)cc23 Chlorprothixene | |
| 17 O=c3c(O)c(C2CCC(c1ccc(Cl)cc1)CC2)c(=O)c4ccccc34 Atovaquone | |
| 18 CN(C)CCCN3c1ccccc1CCc2ccc(Cl)cc23 Clomipramine | |
| 19 CN4CCCC(CC3c1ccccc1Sc2ccccc23)C4 Methixene | |
| 20 CCN(CC)C(C)Cn3c1ccccc1sc2ccccc23 Ethopropazine | |
| 21 N=C(CCSCc1csc(N=C(N)N)n1)NS(N)(=O)=O Famotidine | |
| 22 CNC(=NCCSCc1nc[nH]c1C)NC#N Cimetidine | |
| 23 CCCCCNC(=N)NN=Cc1c[nH]c2ccc(CO)cc12 Tegaserod | |
| 24 C=CC3=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c1csc(N)n1)C2SC3 Cefdinir | |
| 25 CC5(C)SC4C(NC(=O)C(C(=O)Oc2ccc1CCCc1c2)c3ccccc3)C(=O)N4C5C(=O)O CarbenicillinIndanyl |