Mercurial > repos > recetox > rem_complex
annotate test-data/input.smi @ 4:60db8070a5c3 draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit d42dca433f84f2540d0901a8add71d01637f5179
author | recetox |
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date | Tue, 11 Jun 2024 09:10:34 +0000 |
parents | a0e07a0bc047 |
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a0e07a0bc047
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
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changeset
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1 Cl[Si]1Oc2ccccc2O1.[C-]#[O+].[C-]#[O+].[CH]1C=CC=C1.[Fe] |
a0e07a0bc047
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
parents:
diff
changeset
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2 C[C@@]1(CO)C[C@@H]1C#Cc1ccccc1 |
a0e07a0bc047
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
parents:
diff
changeset
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3 C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
a0e07a0bc047
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
parents:
diff
changeset
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4 Cc1ccc(SCCNCC(=O)O)cc1 |
a0e07a0bc047
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
parents:
diff
changeset
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5 COc1ccc(NC2=NC(C)(CO)CS2)cc1 |
a0e07a0bc047
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
parents:
diff
changeset
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6 O=C(c1ccccc1)[C@@H]1[C@@H](c2ccccc2)C(C(F)(F)F)=NN1c1ccccc1 |
a0e07a0bc047
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
parents:
diff
changeset
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7 CC1=CC[C@@H](C(C)C)[C@@H]2C=C(CO)CC[C@H]12 |
a0e07a0bc047
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
parents:
diff
changeset
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8 COc1ccc(CCN(CC(=O)O)P(=O)(OC(C)C)OC(C)C)cc1 |
a0e07a0bc047
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
parents:
diff
changeset
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9 CC[C@]12CCCN([C@@H](C)c3ccccc3)[C@H]1CC(=O)CC2 |
a0e07a0bc047
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
parents:
diff
changeset
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10 CC(=O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H](OC(C)=O)C[C@@]1(C)OC(C)=O |
a0e07a0bc047
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
parents:
diff
changeset
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11 C=C(C(C)=O)[C@@]1(C(C)(C)C)C=C[C@H](C)O1 |
a0e07a0bc047
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
parents:
diff
changeset
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12 C[C@@H]1[C@@H](OCc2ccccc2)C[C@H]2O[C@@H]1CC2=O |
a0e07a0bc047
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
parents:
diff
changeset
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13 COc1cc([O-])c2c(c1)C[C@H](C)[N+](C)(C)[C@H]2C.I |
a0e07a0bc047
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
parents:
diff
changeset
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14 CSc1ccc([C@@H]2c3ccccc3C=[N+](C)[C@H]2CO)cc1.[I-] |
a0e07a0bc047
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
parents:
diff
changeset
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15 CC([O-])=N[C@H]1CCCC[n+]2csc(c2C)CCOC(=O)[C@@H](N=C(C)[O-])CCCC[n+]2csc(c2C)CCOC1=O.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O |