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Given the intermediate molecule SMILES <SMILES>CC(C)(C)c1ccc2occ(CC(=O)Nc3ccccc3F)c2c1</SMILES>, which is composed of fragments ['C(C)(C)C', 'c1ccc2occ()c2c1', 'C(=O)C', 'N', 'c1ccccc1F']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> higher, HBA <HBA>0</HBA> same, and TPSA <TPSA>1.110</TPSA> lower.
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Replace c1ccc2occ()c2c1 with N to form <SMILES>CC(C)(C)NC(=O)CNc1ccccc1F</SMILES>.
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Given the intermediate molecule SMILES <SMILES>C[C@@H]1CN(C(=O)c2cc(Br)cn2C)CC[C@H]1[NH3+]</SMILES>, which is composed of fragments ['N1CC[C@@H]([NH3+])[C@H](C)C1', 'C()=O', 'c1cc(Br)cn1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> higher, HBA <HBA>0</HBA> same, and TPSA <TPSA>27.930</TPSA> higher.
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Replace c1cc(Br)cn1C with c1ccc(=O)[nH]c1 to form <SMILES>C[C@@H]1CN(C(=O)c2ccc(=O)[nH]c2)CC[C@H]1[NH3+]</SMILES>.
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Given the intermediate molecule SMILES <SMILES>Cc1ccccc1C(=O)N1CCC2(CC1)C[C@H](c1ccccc1)C(=O)N2C</SMILES>, which is composed of fragments ['c1ccccc1C', 'C()=O', 'N1CCC2(CC1)C[C@H]()C(=O)N2C', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>1</HBA> higher, and TPSA <TPSA>9.230</TPSA> higher.
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Replace N1CCC2(CC1)C[C@H]()C(=O)N2C with N1CC[C@]2(C1)CN(C)C(=O)O2 to form <SMILES>Cc1ccccc1-c1ccccc1C(=O)N1CC[C@@]2(CN(C)C(=O)O2)C1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>N#Cc1ccncc1NC[C@@H]1C[C@@]12CCc1ccccc12</SMILES>, which is composed of fragments ['c1cnccc1C#N', 'N', 'C', '[C@@H]1C[C@@]12CCc1ccccc12']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>1</HBA> higher, and TPSA <TPSA>13.140</TPSA> higher.
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Replace [C@@H]1C[C@@]12CCc1ccccc12 with c1oc2ccccc2c1C to form <SMILES>Cc1c(CNc2cnccc2C#N)oc2ccccc12</SMILES>.
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Given the intermediate molecule SMILES <SMILES>N#Cc1ccncc1NC[C@@H]1C[C@@]12CCc1ccccc12</SMILES>, which is composed of fragments ['c1cnccc1C#N', 'N', 'C', '[C@@H]1C[C@@]12CCc1ccccc12']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>1</HBA> lower, and TPSA <TPSA>0.700</TPSA> higher.
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Replace c1cnccc1C#N with C(=O)CCN1C(=O)CCc2ccccc21 to form <SMILES>O=C(CCN1C(=O)CCc2ccccc21)NC[C@@H]1C[C@@]12CCc1ccccc12</SMILES>.
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Given the intermediate molecule SMILES <SMILES>Cc1cccn2c(=O)c(C(=O)NC[C@H]3CCO[C@@H]3C(C)C)cnc12</SMILES>, which is composed of fragments ['c1cnc2c(C)cccn2c1=O', 'C()=O', 'N', 'C', '[C@H]1OCC[C@@H]1', 'C(C)C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>3</HBA> lower, and TPSA <TPSA>34.370</TPSA> lower.
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Replace c1cnc2c(C)cccn2c1=O with c1c(C)cc(C)cc1C to form <SMILES>Cc1cc(C)c(C(=O)NC[C@H]2CCO[C@@H]2C(C)C)c(C)c1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>Cc1cccn2c(=O)c(C(=O)NC[C@H]3CCO[C@@H]3C(C)C)cnc12</SMILES>, which is composed of fragments ['c1cnc2c(C)cccn2c1=O', 'C()=O', 'N', 'C', '[C@H]1OCC[C@@H]1', 'C(C)C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>0</HBA> same, and TPSA <TPSA>0.000</TPSA> same.
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Replace C(C)C with C(C)(C)C to form <SMILES>Cc1cccn2c(=O)c(C(=O)NC[C@H]3CCO[C@@H]3C(C)(C)C)cnc12</SMILES>.
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Given the intermediate molecule SMILES <SMILES>C[C@@H](NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1</SMILES>, which is composed of fragments ['[C@@H]()C', 'N', 'C(=O)C', 'O', 'C(=O)C=', '=Cc1ccc(Cl)cc1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>1</HBA> higher, and TPSA <TPSA>13.140</TPSA> higher.
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Replace =Cc1ccc(Cl)cc1 with =Cc1ccc(Br)o1 to form <SMILES>C[C@@H](NC(=O)COC(=O)/C=C/c1ccc(Br)o1)c1ccccc1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>O=C(NCc1nccc2ccccc12)c1ccc[nH]c1=O</SMILES>, which is composed of fragments ['C()=O', 'N', 'C', 'c1nccc2ccccc12', 'c1ccc[nH]c1=O']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>1</HBA> higher, and TPSA <TPSA>2.650</TPSA> lower.
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Replace c1ccc[nH]c1=O with c1cc(=O)c2cc(C)ccc2o1 to form <SMILES>Cc1ccc2oc(C(=O)NCc3nccc4ccccc34)cc(=O)c2c1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>O=C(NCc1nccc2ccccc12)c1ccc[nH]c1=O</SMILES>, which is composed of fragments ['C()=O', 'N', 'C', 'c1nccc2ccccc12', 'c1ccc[nH]c1=O']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>2</HBA> higher, and TPSA <TPSA>2.670</TPSA> lower.
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Replace c1ccc[nH]c1=O with c1c(C)nn2c(C)cc(C)nc12 to form <SMILES>Cc1cc(C)n2nc(C)c(C(=O)NCc3nccc4ccccc34)c2n1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>O=C(NCc1nccc2ccccc12)c1ccc[nH]c1=O</SMILES>, which is composed of fragments ['C()=O', 'N', 'C', 'c1nccc2ccccc12', 'c1ccc[nH]c1=O']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>3</HBA> higher, and TPSA <TPSA>10.220</TPSA> higher.
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Replace c1ccc[nH]c1=O with c1nc2nc(C)cc(C)n2n1 to form <SMILES>Cc1cc(C)n2nc(C(=O)NCc3nccc4ccccc34)nc2n1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>O=C(NCc1nccc2ccccc12)c1ccc[nH]c1=O</SMILES>, which is composed of fragments ['C()=O', 'N', 'C', 'c1nccc2ccccc12', 'c1ccc[nH]c1=O']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>0</HBA> same, and TPSA <TPSA>32.860</TPSA> lower.
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Replace c1ccc[nH]c1=O with c1cc(C)sc1C to form <SMILES>Cc1cc(C(=O)NCc2nccc3ccccc23)c(C)s1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>O=C(NCc1nccc2ccccc12)c1ccc[nH]c1=O</SMILES>, which is composed of fragments ['C()=O', 'N', 'C', 'c1nccc2ccccc12', 'c1ccc[nH]c1=O']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>1</HBA> lower, and TPSA <TPSA>32.860</TPSA> lower.
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Replace c1ccc[nH]c1=O with c1c(Cl)cccc1Cl to form <SMILES>O=C(NCc1nccc2ccccc12)c1c(Cl)cccc1Cl</SMILES>.
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Given the intermediate molecule SMILES <SMILES>O=C(NCc1nccc2ccccc12)c1ccc[nH]c1=O</SMILES>, which is composed of fragments ['C()=O', 'N', 'C', 'c1nccc2ccccc12', 'c1ccc[nH]c1=O']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>0</HBA> same, and TPSA <TPSA>27.930</TPSA> lower.
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Replace c1ccc[nH]c1=O with c1cc(Cl)c(Cl)n1C to form <SMILES>Cn1c(C(=O)NCc2nccc3ccccc23)cc(Cl)c1Cl</SMILES>.
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Given the intermediate molecule SMILES <SMILES>COc1cc(C)ccc1OCC(=O)Nc1nnc(C)s1</SMILES>, which is composed of fragments ['OC', 'c1ccc(C)cc1', 'O', 'C(=O)C', 'N', 'c1nnc(C)s1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>3</HBA> lower, and TPSA <TPSA>25.780</TPSA> lower.
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Replace c1nnc(C)s1 with c1ccc(Cl)c(Cl)c1 to form <SMILES>COc1ccc(C)cc1NC(=O)COc1ccc(Cl)c(Cl)c1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>COc1cc(C)ccc1OCC(=O)Nc1nnc(C)s1</SMILES>, which is composed of fragments ['OC', 'c1ccc(C)cc1', 'O', 'C(=O)C', 'N', 'c1nnc(C)s1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>3</HBA> lower, and TPSA <TPSA>25.780</TPSA> lower.
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Replace c1nnc(C)s1 with c1cccc(Cl)c1Cl to form <SMILES>COc1cc(C)ccc1OCC(=O)Nc1cccc(Cl)c1Cl</SMILES>.
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Given the intermediate molecule SMILES <SMILES>COc1cc(C)ccc1OCC(=O)Nc1nnc(C)s1</SMILES>, which is composed of fragments ['OC', 'c1ccc(C)cc1', 'O', 'C(=O)C', 'N', 'c1nnc(C)s1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>1</HBA> lower, and TPSA <TPSA>8.360</TPSA> higher.
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Replace c1nnc(C)s1 with c1c(F)cccc1S(=O)(=O)CC to form <SMILES>CCS(=O)(=O)c1cccc(F)c1NC(=O)COc1ccc(C)cc1OC</SMILES>.
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Given the intermediate molecule SMILES <SMILES>COc1cc(C)ccc1OCC(=O)Nc1nnc(C)s1</SMILES>, which is composed of fragments ['OC', 'c1ccc(C)cc1', 'O', 'C(=O)C', 'N', 'c1nnc(C)s1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>3</HBA> lower, and TPSA <TPSA>25.780</TPSA> lower.
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Replace c1nnc(C)s1 with c1cccc(F)c1 to form <SMILES>COc1ccc(C)cc1NC(=O)COc1cccc(F)c1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>COc1cc(C)ccc1OCC(=O)Nc1nnc(C)s1</SMILES>, which is composed of fragments ['OC', 'c1ccc(C)cc1', 'O', 'C(=O)C', 'N', 'c1nnc(C)s1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>3</HBA> lower, and TPSA <TPSA>25.780</TPSA> lower.
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Replace c1nnc(C)s1 with c1ccc()c(Br)c1 to form <SMILES>COc1ccc(NC(=O)COc2ccc(C)cc2)cc1Br</SMILES>.
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Given the intermediate molecule SMILES <SMILES>Cc1[nH]c2ccc(C(=O)Nc3cc(C(C)(C)C)nn3-c3ncccn3)cc2c1C</SMILES>, which is composed of fragments ['c1ccc2[nH]c(C)c(C)c2c1', 'C()=O', 'N', 'n1nc()cc1', 'C(C)(C)C', 'c1ncccn1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>1</HBA> higher, and TPSA <TPSA>8.000</TPSA> higher.
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Replace c1ccc2[nH]c(C)c(C)c2c1 with c1ccc(C#N)cc1 to form <SMILES>CC(C)(C)c1cc(NC(=O)c2ccc(C#N)cc2)n(-c2ncccn2)n1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>O=C1C[C@H](c2nc(-c3cccnc3)no2)CN1c1cccc(Cl)c1</SMILES>, which is composed of fragments ['N1C[C@@H]()CC1=O', 'c1noc()n1', 'c1cccnc1', 'c1cccc(Cl)c1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>1</HBA> lower, and TPSA <TPSA>12.890</TPSA> lower.
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Replace c1cccnc1 with c1ccc(F)cc1 to form <SMILES>O=C1C[C@H](c2nc(-c3cccc(Cl)c3)no2)CN1c1ccc(F)cc1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>C[C@H]1CCCN(c2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2[N+](=O)[O-])C1</SMILES>, which is composed of fragments ['N1CCC[C@H](C)C1', 'c1ccc()c([N+](=O)[O-])c1', 'C()=O', 'N', 'c1ccc()cc1', 'N1CCOCC1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>3</HBA> lower, and TPSA <TPSA>26.070</TPSA> lower.
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Replace c1ccc()c([N+](=O)[O-])c1 with C()=O to form <SMILES>C[C@H]1CCCN(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)C1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CN(CCc1ccc(F)cc1)c1cc(Br)cc(F)c1C(N)=O</SMILES>, which is composed of fragments ['N()C', 'CC', 'c1ccc(F)cc1', 'c1cc(Br)cc(F)c1', 'C(N)=O']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>1</HBA> higher, and TPSA <TPSA>0.000</TPSA> same.
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Replace c1ccc(F)cc1 with c1cccs1 to form <SMILES>CN(CCc1cccs1)c1cc(Br)cc(F)c1C(N)=O</SMILES>.
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Given the intermediate molecule SMILES <SMILES>COc1ccccc1NC(=O)CSc1ccc(-c2ccccc2OC)nn1</SMILES>, which is composed of fragments ['OC', 'c1ccccc1', 'N', 'C(=O)C', 'S', 'c1ccc()nn1', 'c1ccccc1', 'OC']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>0</HBA> same, and TPSA <TPSA>0.000</TPSA> same.
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Replace c1ccccc1 with c1ccc()cc1 to form <SMILES>COc1ccc(NC(=O)CSc2ccc(-c3ccccc3OC)nn2)cc1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>COc1ccccc1NC(=O)CSc1ccc(-c2ccccc2OC)nn1</SMILES>, which is composed of fragments ['OC', 'c1ccccc1', 'N', 'C(=O)C', 'S', 'c1ccc()nn1', 'c1ccccc1', 'OC']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>1</HBA> lower, and TPSA <TPSA>9.230</TPSA> lower.
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Replace OC with C to form <SMILES>COc1ccccc1-c1ccc(SCC(=O)NCc2ccccc2)nn1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>COc1ccc2c(c1)N(C(=O)CCSc1ccccn1)C[C@@H](C)O2</SMILES>, which is composed of fragments ['OC', 'N1C[C@@H](C)Oc2ccc()cc21', 'C(=O)CC', 'S', 'c1ccccn1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>1</HBA> higher, and TPSA <TPSA>13.310</TPSA> higher.
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Replace N1C[C@@H](C)Oc2ccc()cc21 with c1cc(C)nc()n1 to form <SMILES>COC(=O)CCSc1cc(C)nc(-c2ccccn2)n1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCC[C@]1(C(=O)N[C@@H]2CONC2=O)CC[NH2+]C1</SMILES>, which is composed of fragments ['CCC', 'C1()CC[NH2+]C1', 'C()=O', 'N', '[C@@H]1CONC1=O']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>0</HBA> same, and TPSA <TPSA>1.800</TPSA> higher.
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Replace [C@@H]1CONC1=O with [C@@](C)(C(=O)[O-])C(F)(F)F to form <SMILES>CCC[C@@]1(C(=O)N[C@@](C)(C(=O)[O-])C(F)(F)F)CC[NH2+]C1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCC[C@]1(C(=O)N[C@@H]2CONC2=O)CC[NH2+]C1</SMILES>, which is composed of fragments ['CCC', 'C1()CC[NH2+]C1', 'C()=O', 'N', '[C@@H]1CONC1=O']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>1</HBA> lower, and TPSA <TPSA>4.760</TPSA> higher.
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Replace [C@@H]1CONC1=O with C(N)=O to form <SMILES>CCC[C@]1(C(=O)NC(N)=O)CC[NH2+]C1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCN(Cc2ccccc2)CC1</SMILES>, which is composed of fragments ['C()=O', 'c1cc2cc([N+](=O)[O-])ccc2oc1=O', 'N1CCN()CC1', 'C', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>4</HBA> lower, and TPSA <TPSA>73.350</TPSA> lower.
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Replace c1cc2cc([N+](=O)[O-])ccc2oc1=O with c1ccc(I)cc1 to form <SMILES>O=C(c1ccc(I)cc1)N1CCN(Cc2ccccc2)CC1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCN(Cc2ccccc2)CC1</SMILES>, which is composed of fragments ['C()=O', 'c1cc2cc([N+](=O)[O-])ccc2oc1=O', 'N1CCN()CC1', 'C', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>2</HBA> lower, and TPSA <TPSA>39.210</TPSA> lower.
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Replace c1cc2cc([N+](=O)[O-])ccc2oc1=O with c1ccc(Cl)c(S(C)(=O)=O)c1 to form <SMILES>CS(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccccc3)CC2)ccc1Cl</SMILES>.
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Given the intermediate molecule SMILES <SMILES>O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCN(Cc2ccccc2)CC1</SMILES>, which is composed of fragments ['C()=O', 'c1cc2cc([N+](=O)[O-])ccc2oc1=O', 'N1CCN()CC1', 'C', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> higher, HBA <HBA>2</HBA> lower, and TPSA <TPSA>44.250</TPSA> lower.
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Replace c1cc2cc([N+](=O)[O-])ccc2oc1=O with [C@@H]1CSCCC(=O)N1 to form <SMILES>O=C1CCSC[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)N1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCN(Cc2ccccc2)CC1</SMILES>, which is composed of fragments ['C()=O', 'c1cc2cc([N+](=O)[O-])ccc2oc1=O', 'N1CCN()CC1', 'C', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>3</HBA> lower, and TPSA <TPSA>60.210</TPSA> lower.
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Replace c1cc2cc([N+](=O)[O-])ccc2oc1=O with c1cc2cc(Cl)ccc2o1 to form <SMILES>O=C(c1cc2cc(Cl)ccc2o1)N1CCN(Cc2ccccc2)CC1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>COc1ccc([C@@H](NC(=O)Nc2cc(C)ccc2Cl)C2CCOCC2)cc1</SMILES>, which is composed of fragments ['OC', 'c1ccc()cc1', 'C()', 'N', 'C()=O', 'N', 'c1cc(C)ccc1Cl', 'C1CCOCC1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>0</HBA> same, and TPSA <TPSA>0.000</TPSA> same.
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Replace c1cc(C)ccc1Cl with c1cccc(F)c1C to form <SMILES>COc1ccc([C@H](NC(=O)Nc2cccc(F)c2C)C2CCOCC2)cc1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>COc1ccc([C@@H](NC(=O)Nc2cc(C)ccc2Cl)C2CCOCC2)cc1</SMILES>, which is composed of fragments ['OC', 'c1ccc()cc1', 'C()', 'N', 'C()=O', 'N', 'c1cc(C)ccc1Cl', 'C1CCOCC1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>0</HBA> same, and TPSA <TPSA>0.000</TPSA> same.
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Replace c1cc(C)ccc1Cl with [C@@H](C)[C@H](C)CC to form <SMILES>CC[C@@H](C)[C@H](C)NC(=O)N[C@@H](c1ccc(OC)cc1)C1CCOCC1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>C[C@H](Cc1cccs1)N(C)C[C@@H]1CCCC[C@@H]1[NH3+]</SMILES>, which is composed of fragments ['[C@H](C)C', 'c1cccs1', 'N()C', 'C', '[C@@H]1CCCC[C@@H]1[NH3+]']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>1</HBA> higher, and TPSA <TPSA>3.850</TPSA> lower.
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Replace [C@@H]1CCCC[C@@H]1[NH3+] with c1ccccc1C#N to form <SMILES>C[C@H](Cc1cccs1)N(C)Cc1ccccc1C#N</SMILES>.
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Given the intermediate molecule SMILES <SMILES>O=C(N[C@H]1CCS(=O)(=O)C1)C1CC[NH2+]CC1</SMILES>, which is composed of fragments ['C()=O', 'N', '[C@H]1CCS(=O)(=O)C1', 'C1CC[NH2+]CC1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>2</HBA> lower, and TPSA <TPSA>34.140</TPSA> lower.
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Replace [C@H]1CCS(=O)(=O)C1 with c1ccc(Cl)c(Br)c1 to form <SMILES>O=C(Nc1ccc(Cl)c(Br)c1)C1CC[NH2+]CC1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>O=C(N[C@H]1CCS(=O)(=O)C1)C1CC[NH2+]CC1</SMILES>, which is composed of fragments ['C()=O', 'N', '[C@H]1CCS(=O)(=O)C1', 'C1CC[NH2+]CC1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>1</HBA> higher, and TPSA <TPSA>13.370</TPSA> lower.
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Replace C1CC[NH2+]CC1 with N1c2ccccc2Sc2ccccc21 to form <SMILES>O=C(N[C@H]1CCS(=O)(=O)C1)N1c2ccccc2Sc2ccccc21</SMILES>.
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Given the intermediate molecule SMILES <SMILES>O=C(N[C@H]1CCS(=O)(=O)C1)C1CC[NH2+]CC1</SMILES>, which is composed of fragments ['C()=O', 'N', '[C@H]1CCS(=O)(=O)C1', 'C1CC[NH2+]CC1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>1</HBA> higher, and TPSA <TPSA>12.070</TPSA> higher.
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Replace C1CC[NH2+]CC1 with c1nc2ccccc2[nH]1 to form <SMILES>O=C(Nc1nc2ccccc2[nH]1)[C@H]1CCS(=O)(=O)C1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>O=C(N[C@H]1CCS(=O)(=O)C1)C1CC[NH2+]CC1</SMILES>, which is composed of fragments ['C()=O', 'N', '[C@H]1CCS(=O)(=O)C1', 'C1CC[NH2+]CC1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>1</HBA> higher, and TPSA <TPSA>3.470</TPSA> lower.
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Replace C1CC[NH2+]CC1 with c1cc2cc(Br)ccc2o1 to form <SMILES>O=C(N[C@H]1CCS(=O)(=O)C1)c1cc2cc(Br)ccc2o1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>O=C(N[C@H]1CCS(=O)(=O)C1)C1CC[NH2+]CC1</SMILES>, which is composed of fragments ['C()=O', 'N', '[C@H]1CCS(=O)(=O)C1', 'C1CC[NH2+]CC1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>1</HBA> higher, and TPSA <TPSA>3.720</TPSA> lower.
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Replace C1CC[NH2+]CC1 with c1cccc(C)n1 to form <SMILES>Cc1cccc(NC(=O)[C@H]2CCS(=O)(=O)C2)n1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>O=C(N[C@H]1CCS(=O)(=O)C1)C1CC[NH2+]CC1</SMILES>, which is composed of fragments ['C()=O', 'N', '[C@H]1CCS(=O)(=O)C1', 'C1CC[NH2+]CC1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>2</HBA> higher, and TPSA <TPSA>8.630</TPSA> higher.
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Replace C1CC[NH2+]CC1 with N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 to form <SMILES>O=C(N[C@H]1CCS(=O)(=O)C1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O</SMILES>.
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Given the intermediate molecule SMILES <SMILES>O=C(N[C@H]1CCS(=O)(=O)C1)C1CC[NH2+]CC1</SMILES>, which is composed of fragments ['C()=O', 'N', '[C@H]1CCS(=O)(=O)C1', 'C1CC[NH2+]CC1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>3</HBA> higher, and TPSA <TPSA>55.840</TPSA> higher.
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Replace [C@H]1CCS(=O)(=O)C1 with [C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-] to form <SMILES>O=C(NC1CC[NH2+]CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]</SMILES>.
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Given the intermediate molecule SMILES <SMILES>C[C@H](CNC(=O)[C@H]1CC[NH2+][C@@H]1C)C[NH+]1CCCC1</SMILES>, which is composed of fragments ['CC(C)C', 'N', 'C()=O', '[C@H]1CC[NH2+][C@@H]1C', '[NH+]1CCCC1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>1</HBA> higher, and TPSA <TPSA>3.720</TPSA> lower.
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Replace [C@H]1CC[NH2+][C@@H]1C with c1ccc(Cl)c2cccnc12 to form <SMILES>C[C@H](CNC(=O)c1ccc(Cl)c2cccnc12)C[NH+]1CCCC1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>1</HBA> higher, and TPSA <TPSA>3.760</TPSA> higher.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)C1=C(N)N(C)c2ccccc2[C@@]12C(=O)OC(C)=C2C(C)=O to form <SMILES>CCOC(=O)C1=C(N)N(C)c2ccccc2[C@@]12C(=O)OC(C)=C2C(C)=O</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>2</HBA> lower, and TPSA <TPSA>43.950</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)[C@H]1Nc2ncccc2Cc2ccccc21 to form <SMILES>CCOC(=O)[C@H]1Nc2ncccc2Cc2ccccc21</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>2</HBA> lower, and TPSA <TPSA>59.640</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)[C@@H]1Oc2ccc(F)cc2Sc2ccccc21 to form <SMILES>CCOC(=O)[C@@H]1Oc2ccc(F)cc2Sc2ccccc21</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>2</HBD> higher, HBA <HBA>2</HBA> lower, and TPSA <TPSA>15.300</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1cc(/C=N/NC(N)=S)c(Br)c(Br)c1O to form <SMILES>CCOc1cc(/C=N/NC(N)=S)c(Br)c(Br)c1O</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>2</HBA> lower, and TPSA <TPSA>32.120</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)C1=C(C)/C(=N\Nc2ccc(F)cc2)N=C1C to form <SMILES>CCOC(=O)C1=C(C)/C(=N\Nc2ccc(F)cc2)N=C1C</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>1</HBA> higher, and TPSA <TPSA>35.750</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1cc([C@H]2c3sc([S-])nc3SC[C@@H]2C=O)ccc1O to form <SMILES>CCOc1cc([C@H]2c3sc([S-])nc3SC[C@@H]2C=O)ccc1O</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>2</HBA> lower, and TPSA <TPSA>36.200</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)N(N=O)[C@H](C)CC to form <SMILES>CCOC(=O)N(N=O)[C@H](C)CC</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>3</HBA> lower, and TPSA <TPSA>55.980</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1ccc(C=O)c(C)n1 to form <SMILES>CCOc1ccc(C=O)c(C)n1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>0</HBA> same, and TPSA <TPSA>12.510</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1ccc2nc(/N=N/NC#N)sc2c1 to form <SMILES>CCOc1ccc2nc(/N=N/NC#N)sc2c1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> higher, HBA <HBA>3</HBA> lower, and TPSA <TPSA>47.580</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1ccc(/C=N/NC2=[NH+]CCCCC2)cc1 to form <SMILES>CCOc1ccc(/C=N/NC2=[NH+]CCCCC2)cc1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>0</HBA> same, and TPSA <TPSA>3.410</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)C1=C(N)Oc2cc(C)oc(=O)c2[C@H]1c1ccc(Cl)c(Cl)c1 to form <SMILES>CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2[C@H]1c1ccc(Cl)c(Cl)c1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>2</HBA> lower, and TPSA <TPSA>16.380</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with [C@@H]1C[C@@H]1/C([O-])=N/S(=O)(=O)c1ccccc1C to form <SMILES>CCO[C@@H]1C[C@@H]1/C([O-])=N/S(=O)(=O)c1ccccc1C</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> higher, HBA <HBA>2</HBA> lower, and TPSA <TPSA>24.250</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1ccc(/C=N/NC(=O)CO)c2ccccc12 to form <SMILES>CCOc1ccc(/C=N/NC(=O)CO)c2ccccc12</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>4</HBA> lower, and TPSA <TPSA>64.990</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)/C=C/[n+]1cccc(C)c1 to form <SMILES>CCOC(=O)/C=C/[n+]1cccc(C)c1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>3</HBA> lower, and TPSA <TPSA>53.350</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1cccc(/C=N/c2ccc3c(c2)CCC3)c1O to form <SMILES>CCOc1cccc(/C=N/c2ccc3c(c2)CCC3)c1O</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> higher, HBA <HBA>2</HBA> lower, and TPSA <TPSA>10.670</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)NNS(=O)(=O)c1ccc(Cl)cc1F to form <SMILES>CCOC(=O)NNS(=O)(=O)c1ccc(Cl)cc1F</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> higher, HBA <HBA>1</HBA> lower, and TPSA <TPSA>3.510</TPSA> higher.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)/C(=[NH+]/Nc1ccccc1[N+](=O)[O-])N1CCCCC1 to form <SMILES>CCOC(=O)/C(=[NH+]/Nc1ccccc1[N+](=O)[O-])N1CCCCC1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>1</HBA> higher, and TPSA <TPSA>7.160</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1ccccc1/C=N/N=C(/c1cccc([N+](=O)[O-])c1)C12CN3CN(C[NH+](C3)C1)C2 to form <SMILES>CCOc1ccccc1/C=N/N=C(/c1cccc([N+](=O)[O-])c1)C12CN3CN(C[NH+](C3)C1)C2</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> higher, HBA <HBA>3</HBA> lower, and TPSA <TPSA>27.740</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)NNC(=O)[C@H]1CCCc2ccccc21 to form <SMILES>CCOC(=O)NNC(=O)[C@H]1CCCc2ccccc21</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>0</HBA> same, and TPSA <TPSA>14.720</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)C1=NS[C@@H]2C(=O)N=CN=C12 to form <SMILES>CCOC(=O)C1=NS[C@@H]2C(=O)N=CN=C12</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>2</HBA> lower, and TPSA <TPSA>35.140</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1ccc2[nH]c([C@H]3COc4ccccc43)nc2n1 to form <SMILES>CCOc1ccc2[nH]c([C@H]3COc4ccccc43)nc2n1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> higher, HBA <HBA>1</HBA> lower, and TPSA <TPSA>35.860</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1cc([C@@H]2Nc3ccccc3-c3cc(C)nn32)ccc1O to form <SMILES>CCOc1cc([C@@H]2Nc3ccccc3-c3cc(C)nn32)ccc1O</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>2</HBA> lower, and TPSA <TPSA>16.380</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with CC/C([O-])=N/S(=O)(=O)c1ccccc1 to form <SMILES>CCOCC/C([O-])=N/S(=O)(=O)c1ccccc1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>2</HBA> lower, and TPSA <TPSA>16.380</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1cccc(/C([O-])=N/S(=O)(=O)C(CC)CC)c1 to form <SMILES>CCOc1cccc(/C([O-])=N/S(=O)(=O)C(CC)CC)c1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>3</HBA> lower, and TPSA <TPSA>44.480</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)N/N=C\C1=CC[C@@H]2C[C@H]1C2(C)C to form <SMILES>CCOC(=O)N/N=C\C1=CC[C@@H]2C[C@H]1C2(C)C</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>3</HBA> lower, and TPSA <TPSA>60.160</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1nccc(Cl)n1 to form <SMILES>CCOc1nccc(Cl)n1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> higher, HBA <HBA>3</HBA> lower, and TPSA <TPSA>18.460</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1ccccc1/C=N/NC(N)=O to form <SMILES>CCOc1ccccc1/C=N/NC(N)=O</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>3</HBA> lower, and TPSA <TPSA>45.080</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)[C@@](C#N)(CC=C)[C@@H](C)C#CCC to form <SMILES>C=CC[C@](C#N)(C(=O)OCC)[C@@H](C)C#CCC</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> higher, HBA <HBA>1</HBA> higher, and TPSA <TPSA>11.900</TPSA> higher.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)/C(C#N)=C/N/N=C(C)\C(C)=N\O to form <SMILES>CCOC(=O)/C(C#N)=C/N/N=C(C)\C(C)=N\O</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>1</HBA> lower, and TPSA <TPSA>3.490</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1cccnc1/C([O-])=N/S(=O)(=O)c1ccc(F)cc1 to form <SMILES>CCOc1cccnc1/C([O-])=N/S(=O)(=O)c1ccc(F)cc1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> higher, HBA <HBA>3</HBA> lower, and TPSA <TPSA>21.000</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)[C@H](O)[C@]1(C[NH3+])CCc2ccccc21 to form <SMILES>CCOC(=O)[C@H](O)[C@]1(C[NH3+])CCc2ccccc21</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>0</HBA> same, and TPSA <TPSA>21.090</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1ccc(S(=O)(=O)n2nnc3ccccc32)c2ccccc12 to form <SMILES>CCOc1ccc(S(=O)(=O)n2nnc3ccccc32)c2ccccc12</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>0</HBA> same, and TPSA <TPSA>26.130</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)CCNn1cnnc1 to form <SMILES>CCOC(=O)CCNn1cnnc1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> higher, HBA <HBA>1</HBA> higher, and TPSA <TPSA>2.630</TPSA> higher.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)/C(=N/O)c1csc(N)n1 to form <SMILES>CCOC(=O)/C(=N/O)c1csc(N)n1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> higher, HBA <HBA>0</HBA> same, and TPSA <TPSA>9.470</TPSA> higher.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)C(=C(N)N)[C@@H]1CC(=O)Oc2ccccc21 to form <SMILES>CCOC(=O)C(=C(N)N)[C@@H]1CC(=O)Oc2ccccc21</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>4</HBA> lower, and TPSA <TPSA>65.710</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1cccc2c1[C@@H](C)[C@H](C)[C@@H]2O to form <SMILES>CCOc1cccc2c1[C@@H](C)[C@H](C)[C@@H]2O</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>1</HBA> lower, and TPSA <TPSA>15.970</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)cc(Cl)c1O to form <SMILES>CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc(Cl)c1O</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>3</HBA> lower, and TPSA <TPSA>42.850</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)[C@]1(N)CCc2ccccc21 to form <SMILES>CCOC(=O)[C@]1(N)CCc2ccccc21</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>2</HBA> lower, and TPSA <TPSA>36.200</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1ccc2ccccc2c1/C=N/N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2CC1 to form <SMILES>CCOc1ccc2ccccc2c1/C=N/N1C(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>2</HBA> lower, and TPSA <TPSA>36.090</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1ccc2c(c1)CN(S(=O)(=O)N1C[C@@H](C)O[C@H](C)C1)CC2 to form <SMILES>CCOc1ccc2c(c1)CN(S(=O)(=O)N1C[C@@H](C)O[C@H](C)C1)CC2</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>0</HBA> same, and TPSA <TPSA>25.800</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2-n2c(C)nnc21 to form <SMILES>CCOC(=O)[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2-n2c(C)nnc21</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>2</HBA> lower, and TPSA <TPSA>36.200</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1ccc(Cl)cc1/C=N/N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O to form <SMILES>CCOc1ccc(Cl)cc1/C=N/N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>2</HBA> lower, and TPSA <TPSA>25.580</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C[C@@H](O)C[C@]1(C(=O)[O-])CCc2ccccc21 to form <SMILES>CCOC[C@@H](O)C[C@]1(C(=O)[O-])CCc2ccccc21</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> higher, HBA <HBA>0</HBA> same, and TPSA <TPSA>11.890</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1cc(/C=N\N=C2/NC(=O)CS2)ccc1O to form <SMILES>CCOc1cc(/C=N\N=C2/NC(=O)CS2)ccc1O</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>5</HBA> lower, and TPSA <TPSA>58.300</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with [C@@H]1C[C@@H]([NH3+])C12CCCC2 to form <SMILES>CCO[C@@H]1C[C@@H]([NH3+])C12CCCC2</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>1</HBA> higher, and TPSA <TPSA>0.670</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1cc(/C=N/N2C(=S)N=N[C@H]2[C@H]2C=C(c3ccccc3)N=N2)ccc1O to form <SMILES>CCOc1cc(/C=N/N2C(=S)N=N[C@H]2[C@H]2C=C(c3ccccc3)N=N2)ccc1O</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> higher, HBA <HBA>0</HBA> same, and TPSA <TPSA>40.980</TPSA> higher.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1ccc(S(=O)(=O)/N=c2/nc3nc[nH]c3c([O-])[nH]2)cc1 to form <SMILES>CCOc1ccc(S(=O)(=O)/N=c2/nc3nc[nH]c3c([O-])[nH]2)cc1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>2</HBA> lower, and TPSA <TPSA>73.910</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1ccc2c(c1)[C@@H]1/C(=[S+]/C)SS[C@H]1C(C)(C)N2 to form <SMILES>CCOc1ccc2c(c1)[C@@H]1/C(=[S+]/C)SS[C@H]1C(C)(C)N2</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>2</HBA> lower, and TPSA <TPSA>33.050</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)/C(C#N)=C\N[C@H]1CCc2c(Br)cccc21 to form <SMILES>CCOC(=O)/C(C#N)=C\N[C@H]1CCc2c(Br)cccc21</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>4</HBA> lower, and TPSA <TPSA>65.710</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1cc(Br)c2c(c1)[C@H](O)CC(C)(C)CC2 to form <SMILES>CCOc1cc(Br)c2c(c1)[C@H](O)CC(C)(C)CC2</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>4</HBA> lower, and TPSA <TPSA>41.230</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)[C@H]([NH3+])C(CC)CC to form <SMILES>CCOC(=O)[C@H]([NH3+])C(CC)CC</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>1</HBA> lower, and TPSA <TPSA>10.340</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)N/N=C1\C[C@@H](C)S(=O)(=O)c2ccc(Cl)cc21 to form <SMILES>CCOC(=O)N/N=C1\C[C@@H](C)S(=O)(=O)c2ccc(Cl)cc21</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>1</HBA> lower, and TPSA <TPSA>20.690</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)/C(C#N)=N\Nc1ccccc1 to form <SMILES>CCOC(=O)/C(C#N)=N\Nc1ccccc1</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>3</HBA> lower, and TPSA <TPSA>56.840</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)[C@H]1NCCc2ccccc21 to form <SMILES>CCOC(=O)[C@H]1NCCc2ccccc21</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>2</HBA> lower, and TPSA <TPSA>42.100</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1ccc(N)c2c1cnn2C to form <SMILES>CCOc1ccc(N)c2c1cnn2C</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>0</HBD> same, HBA <HBA>4</HBA> lower, and TPSA <TPSA>65.710</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with c1cc(Br)c2c(c1)[C@H](O)CCC2 to form <SMILES>CCOc1cc(Br)c2c(c1)[C@H](O)CCC2</SMILES>.
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Given the intermediate molecule SMILES <SMILES>CCOc1ncnc(S(=O)(=O)CC)c1N</SMILES>, which is composed of fragments ['CC', 'O', 'c1ncnc(S(=O)(=O)CC)c1N']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HBD <HBD>1</HBD> lower, HBA <HBA>4</HBA> lower, and TPSA <TPSA>68.870</TPSA> lower.
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Replace c1ncnc(S(=O)(=O)CC)c1N with C(=O)C[C@@H](Br)C(F)(F)F to form <SMILES>CCOC(=O)C[C@@H](Br)C(F)(F)F</SMILES>.
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