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diff test-data/qed_test.smi @ 0:5ccd3a432785 draft

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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
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/qed_test.smi	Tue May 23 03:57:14 2017 -0400
@@ -0,0 +1,25 @@
+Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1	Abacavir
+CC(=O)NCCCS(O)(=O)=O	Acamprosate
+CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O	Acebutolol
+CC(=O)Nc1ccc(O)cc1	Acetaminophen
+CC(=O)Nc1nnc(s1)S(N)(=O)=O	Acetazolamide
+CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1	Acetohexamide
+CC(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(CCO)CC3)c2c1	Acetophenazine
+Fc4ccc(C1CCNCC1COc3ccc2OCOc2c3)cc4	Paroxetine
+Cc1oncc1C(=O)Nc2ccc(C(F)(F)F)cc2	Leflunomide
+CN1C4CCCC1CC(NC(=O)c2nn(C)c3ccccc23)C4	Granisetron
+CCCN2CC(CSC)CC1c3cccc4[nH]cc(CC12)c34	Pergolide
+CCc3c(C)[nH]c2CCC(CN1CCOCC1)C(=O)c23	Molindone
+CCCCCCCCCCCCCCCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+]([O-])=O)cc1	ChloramphenicalPalmitate
+CCCCCCCCCCCCCCCOC(=O)C2C(O)C(O)C(C(NC(=O)C1CC(CCC)CN1C)C(C)Cl)OC2SC	ClindamycinPalmitate
+CCOc3nc2cccc(C(=O)OC(C)OC(=O)OC1CCCCC1)c2n3Cc6ccc(c4ccccc4c5nn[nH]n5)cc6	CandesartanCilexetil
+CN(C)CCC=c2c1ccccc1sc3ccc(Cl)cc23	Chlorprothixene
+O=c3c(O)c(C2CCC(c1ccc(Cl)cc1)CC2)c(=O)c4ccccc34	Atovaquone
+CN(C)CCCN3c1ccccc1CCc2ccc(Cl)cc23	Clomipramine
+CN4CCCC(CC3c1ccccc1Sc2ccccc23)C4	Methixene
+CCN(CC)C(C)Cn3c1ccccc1sc2ccccc23	Ethopropazine
+N=C(CCSCc1csc(N=C(N)N)n1)NS(N)(=O)=O	Famotidine
+CNC(=NCCSCc1nc[nH]c1C)NC#N	Cimetidine
+CCCCCNC(=N)NN=Cc1c[nH]c2ccc(CO)cc12	Tegaserod
+C=CC3=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c1csc(N)n1)C2SC3	Cefdinir
+CC5(C)SC4C(NC(=O)C(C(=O)Oc2ccc1CCCc1c2)c3ccccc3)C(=O)N4C5C(=O)O	CarbenicillinIndanyl