input stringlengths 299 470 | output stringlengths 54 310 |
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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 HOMO value <HOMO>2.159</HOMO> higher, ... | Replace c1ccc2occ()c2c1 with N to form <SMILES>CC(C)(C)NC(=O)CNc1ccccc1F</SMILES>. |
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 HOMO value <HOMO>0.575... | 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>. |
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 HOMO value <HOMO>0.269</HOMO> higher, and ... | Replace [C@@H]1C[C@@]12CCc1ccccc12 with c1oc2ccccc2c1C to form <SMILES>Cc1c(CNc2cnccc2C#N)oc2ccccc12</SMILES>. |
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 HOMO value <HOMO>2.496</HOMO> lower, and L... | Replace c1cnccc1C#N with C(=O)CCN1C(=O)CCc2ccccc21 to form <SMILES>O=C(CCN1C(=O)CCc2ccccc21)NC[C@@H]1C[C@@]12CCc1ccccc12</SMILES>. |
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 HOMO value <HOMO... | 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>. |
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 HOMO value <HOMO... | 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>. |
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 HOMO value <HOMO>2.114</HOMO> lower, and LUMO va... | Replace c1ccc[nH]c1=O with c1cc(=O)c2cc(C)ccc2o1 to form <SMILES>Cc1ccc2oc(C(=O)NCc3nccc4ccccc34)cc(=O)c2c1</SMILES>. |
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 HOMO value <HOMO>1.800</HOMO> lower, and LUMO va... | 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>. |
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 HOMO value <HOMO>1.816</HOMO> lower, and LUMO va... | Replace c1ccc[nH]c1=O with c1nc2nc(C)cc(C)n2n1 to form <SMILES>Cc1cc(C)n2nc(C(=O)NCc3nccc4ccccc34)nc2n1</SMILES>. |
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 HOMO va... | 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>. |
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... | 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>. |
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 HOMO value <HOMO>0.894</HOMO> lower, an... | 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>. |
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 HOMO value <HOMO>1.308</HOMO> higher, a... | Replace [C@@H]1CONC1=O with C(N)=O to form <SMILES>CCC[C@]1(C(=O)NC(N)=O)CC[NH2+]C1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>COC1CC[NH+](CCNc2nccn(C)c2=O)CC1</SMILES>, which is composed of fragments ['OC', '[NH+]1CCC()CC1', 'CC', 'N', 'c1nccn(C)c1=O']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.428</HOMO> higher, and LUMO value... | Replace c1nccn(C)c1=O with C(=O)C(C)C to form <SMILES>COC1CC[NH+](CCNC(=O)C(C)C)CC1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>O=[N+]([O-])c1c(Nc2ccc(F)c(F)c2)ncnc1Oc1cccc2cccnc12</SMILES>, which is composed of fragments ['c1ncnc()c1[N+](=O)[O-]', 'N', 'c1ccc(F)c(F)c1', 'O', 'c1cccc2cccnc12']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <... | Replace c1ccc(F)c(F)c1 with c1ccc(F)cc1F to form <SMILES>O=[N+]([O-])c1c(Nc2ccc(F)cc2F)ncnc1Oc1cccc2cccnc12</SMILES>. |
Given the intermediate molecule SMILES <SMILES>O=[N+]([O-])c1c(Nc2ccc(F)c(F)c2)ncnc1Oc1cccc2cccnc12</SMILES>, which is composed of fragments ['c1ncnc()c1[N+](=O)[O-]', 'N', 'c1ccc(F)c(F)c1', 'O', 'c1cccc2cccnc12']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <... | Replace c1ccc(F)c(F)c1 with c1ccc(C)c(C)c1 to form <SMILES>Cc1ccc(Oc2ncnc(Nc3cccc4cccnc34)c2[N+](=O)[O-])cc1C</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc2ncc(C(=O)Nc3ncccc3OCc3ccncc3)n2c1</SMILES>, which is composed of fragments ['c1cnc2ccc(C)cn12', 'C()=O', 'N', 'c1ncccc1', 'O', 'C', 'c1ccncc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.580</HOMO... | Replace c1cnc2ccc(C)cn12 with c1ccc([N+](=O)[O-])c(C)c1 to form <SMILES>Cc1cc(C(=O)Nc2ncccc2OCc2ccncc2)ccc1[N+](=O)[O-]</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CC[C@H](NC(=O)NCc1c(C)noc1C)c1ccc(OC)cc1</SMILES>, which is composed of fragments ['[C@H]()CC', 'N', 'C()=O', 'N', 'C', 'c1c(C)noc1C', 'c1ccc()cc1', 'OC']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.610</... | Replace c1c(C)noc1C with C1CCC1 to form <SMILES>CC[C@H](NC(=O)NCC1CCC1)c1ccc(OC)cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1cnc(C(=O)Nc2ccc(N(C)C3CC[NH+](C)CC3)cc2)cn1</SMILES>, which is composed of fragments ['c1cnc(C)cn1', 'C()=O', 'N', 'c1ccc()cc1', 'N()C', 'C1CC[NH+](C)CC1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.0... | Replace c1cnc(C)cn1 with C1C[C@@H](C)O[C@@H](C)C1 to form <SMILES>C[C@H]1CC(C(=O)Nc2ccc(N(C)C3CC[NH+](C)CC3)cc2)C[C@@H](C)O1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CC[C@H]1CC(=O)N(Cc2ccccc2C#CCCO)C1</SMILES>, which is composed of fragments ['CC', 'N1C[C@@H]()CC1=O', 'C', 'c1ccccc1C#CCCO']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.546</HOMO> higher, and LUMO value ... | Replace c1ccccc1C#CCCO with c1cccnc1C#N to form <SMILES>CC[C@H]1CC(=O)N(Cc2cccnc2C#N)C1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1cccc(NC(=O)CN2CCN(c3ccc4c(c3)OCCO4)C2=O)n1</SMILES>, which is composed of fragments ['c1cccc(C)n1', 'N', 'C(=O)C', 'N1CCN()C1=O', 'c1ccc2c(c1)OCCO2']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.101</HO... | Replace c1cccc(C)n1 with c1cccc(F)c1 to form <SMILES>O=C(CN1CCN(c2ccc3c(c2)OCCO3)C1=O)Nc1cccc(F)c1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1cccc(NC(=O)CN2CCN(c3ccc4c(c3)OCCO4)C2=O)n1</SMILES>, which is composed of fragments ['c1cccc(C)n1', 'N', 'C(=O)C', 'N1CCN()C1=O', 'c1ccc2c(c1)OCCO2']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.512</HO... | Replace c1cccc(C)n1 with c1cccc2ccccc12 to form <SMILES>O=C(CN1CCN(c2ccc3c(c2)OCCO3)C1=O)Nc1cccc2ccccc12</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1cccc(NC(=O)CN2CCN(c3ccc4c(c3)OCCO4)C2=O)n1</SMILES>, which is composed of fragments ['c1cccc(C)n1', 'N', 'C(=O)C', 'N1CCN()C1=O', 'c1ccc2c(c1)OCCO2']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.241</HO... | Replace c1cccc(C)n1 with c1ccc(C)cc1 to form <SMILES>Cc1ccc(NC(=O)CN2CCN(c3ccc4c(c3)OCCO4)C2=O)cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCCC(=O)N[C@@H]1CCC[NH+](Cc2ncccc2C)C1</SMILES>, which is composed of fragments ['C(=O)CCC', 'N', '[NH+]1CCC[C@@H]()C1', 'C', 'c1ncccc1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.550</HOMO> lower, and... | Replace c1ncccc1C with c1cccc2c1OC(C)(C)C2 to form <SMILES>CCCC(=O)N[C@@H]1CCC[NH+](Cc2cccc3c2OC(C)(C)C3)C1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCN1CCC(=NNC(=O)c2ccccc2)CC1</SMILES>, which is composed of fragments ['CC', 'N1CCC(=NNC()=O)CC1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.156</HOMO> higher, and LUMO value <LUMO>0.269</LU... | Replace N1CCC(=NNC()=O)CC1 with C1(C)C(=O)CC(C)(C)CC1=O to form <SMILES>CC1(C)CC(=O)C(C)(CCc2ccccc2)C(=O)C1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCN1CCC(=NNC(=O)c2ccccc2)CC1</SMILES>, which is composed of fragments ['CC', 'N1CCC(=NNC()=O)CC1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>1.398</HOMO> lower, and LUMO value <LUMO>0.599</LUM... | Replace N1CCC(=NNC()=O)CC1 with [NH+]1CCOc2nc3cc4c(cc3cc2C1)OCO4 to form <SMILES>c1ccc(CC[NH+]2CCOc3nc4cc5c(cc4cc3C2)OCO5)cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCN1CCC(=NNC(=O)c2ccccc2)CC1</SMILES>, which is composed of fragments ['CC', 'N1CCC(=NNC()=O)CC1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>2.798</HOMO> lower, and LUMO value <LUMO>0.262</LUM... | Replace N1CCC(=NNC()=O)CC1 with O/C=N/C1=C(C#N)[C@@H](c2ccccc2)c2c(C)nn()c2O1 to form <SMILES>CCO/C=N/C1=C(C#N)[C@@H](c2ccccc2)c2c(C)nn(-c3ccccc3)c2O1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCN1CCC(=NNC(=O)c2ccccc2)CC1</SMILES>, which is composed of fragments ['CC', 'N1CCC(=NNC()=O)CC1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>1.497</HOMO> lower, and LUMO value <LUMO>0.562</LUM... | Replace N1CCC(=NNC()=O)CC1 with n1c(=O)c(/N=C2/N[C@]()(C)Cc3ccccc32)c(C)n1C to form <SMILES>CC[C@@]1(C)Cc2ccccc2/C(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)N1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCN1CCC(=NNC(=O)c2ccccc2)CC1</SMILES>, which is composed of fragments ['CC', 'N1CCC(=NNC()=O)CC1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>2.166</HOMO> higher, and LUMO value <LUMO>1.768</LU... | Replace N1CCC(=NNC()=O)CC1 with [C@H]1C[NH2+][C@@H](C)[C@H](C)O1 to form <SMILES>CCc1ccccc1[C@H]1C[NH2+][C@@H](C)[C@H](C)O1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCN1CCC(=NNC(=O)c2ccccc2)CC1</SMILES>, which is composed of fragments ['CC', 'N1CCC(=NNC()=O)CC1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>2.858</HOMO> higher, and LUMO value <LUMO>1.819</LU... | Replace N1CCC(=NNC()=O)CC1 with C1()C[NH+]=C(N)N1C to form <SMILES>CC[C@]1(c2ccccc2)C[NH+]=C(N)N1C</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCN1CCC(=NNC(=O)c2ccccc2)CC1</SMILES>, which is composed of fragments ['CC', 'N1CCC(=NNC()=O)CC1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>3.773</HOMO> lower, and LUMO value <LUMO>2.135</LUM... | Replace N1CCC(=NNC()=O)CC1 with n1c(C)cc2c(c1=O)[C@H](c1ccc([N+](=O)[O-])o1)C(C#N)=C(N)O2 to form <SMILES>Cc1cc2c(c(=O)n1CCc1ccccc1)[C@H](c1ccc([N+](=O)[O-])o1)C(C#N)=C(N)O2</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCN1CCC(=NNC(=O)c2ccccc2)CC1</SMILES>, which is composed of fragments ['CC', 'N1CCC(=NNC()=O)CC1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.933</HOMO> higher, and LUMO value <LUMO>0.565</LU... | Replace N1CCC(=NNC()=O)CC1 with n1c()c(C#N)c(=O)[nH]c1=O to form <SMILES>CCc1c(C#N)c(=O)[nH]c(=O)n1-c1ccccc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCN1CCC(=NNC(=O)c2ccccc2)CC1</SMILES>, which is composed of fragments ['CC', 'N1CCC(=NNC()=O)CC1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.757</HOMO> higher, and LUMO value <LUMO>0.782</LU... | Replace N1CCC(=NNC()=O)CC1 with O/C([O-])=C(\C#N)C()=O to form <SMILES>CCO/C([O-])=C(\C#N)C(=O)c1ccccc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCN1CCC(=NNC(=O)c2ccccc2)CC1</SMILES>, which is composed of fragments ['CC', 'N1CCC(=NNC()=O)CC1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.524</HOMO> lower, and LUMO value <LUMO>0.999</LUM... | Replace N1CCC(=NNC()=O)CC1 with [C@H]1N2CCCc3cccc(c32)[C@]1(O)C(F)(F)F to form <SMILES>O[C@]1(C(F)(F)F)c2cccc3c2N(CCC3)[C@@H]1CCc1ccccc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCN1CCC(=NNC(=O)c2ccccc2)CC1</SMILES>, which is composed of fragments ['CC', 'N1CCC(=NNC()=O)CC1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>1.729</HOMO> higher, and LUMO value <LUMO>1.450</LU... | Replace N1CCC(=NNC()=O)CC1 with [C@H]1CN2CCO[C@]2()O1 to form <SMILES>CC[C@]12OCCN1C[C@H](c1ccccc1)O2</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCN1CCC(=NNC(=O)c2ccccc2)CC1</SMILES>, which is composed of fragments ['CC', 'N1CCC(=NNC()=O)CC1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.811</HOMO> lower, and LUMO value <LUMO>0.393</LUM... | Replace N1CCC(=NNC()=O)CC1 with [NH+]1CCC2(CC1)C(C#N)=C(N)Oc1n[nH]c(C)c12 to form <SMILES>Cc1[nH]nc2c1C1(CC[NH+](CCc3ccccc3)CC1)C(C#N)=C(N)O2</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCN1CCC(=NNC(=O)c2ccccc2)CC1</SMILES>, which is composed of fragments ['CC', 'N1CCC(=NNC()=O)CC1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.507</HOMO> higher, and LUMO value <LUMO>1.318</LU... | Replace N1CCC(=NNC()=O)CC1 with [C@H]1OCCC[C@@H]1C#N to form <SMILES>N#C[C@H]1CCCO[C@@H]1CCc1ccccc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCN1CCC(=NNC(=O)c2ccccc2)CC1</SMILES>, which is composed of fragments ['CC', 'N1CCC(=NNC()=O)CC1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>2.282</HOMO> higher, and LUMO value <LUMO>1.515</LU... | Replace N1CCC(=NNC()=O)CC1 with N1Cc2ccc(N)cc2C1 to form <SMILES>CCc1ccccc1N1Cc2ccc(N)cc2C1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCN1CCC(=NNC(=O)c2ccccc2)CC1</SMILES>, which is composed of fragments ['CC', 'N1CCC(=NNC()=O)CC1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>3.360</HOMO> higher, and LUMO value <LUMO>1.645</LU... | Replace N1CCC(=NNC()=O)CC1 with [C@@H]1CCC[NH2+]1 to form <SMILES>CCc1ccccc1[C@@H]1CCC[NH2+]1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCN1CCC(=NNC(=O)c2ccccc2)CC1</SMILES>, which is composed of fragments ['CC', 'N1CCC(=NNC()=O)CC1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.914</HOMO> higher, and LUMO value <LUMO>0.023</LU... | Replace N1CCC(=NNC()=O)CC1 with [NH+]1CCc2nc()[nH]c(=O)c2C1 to form <SMILES>CC[NH+]1CCc2nc(-c3ccccc3)[nH]c(=O)c2C1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCN1CCC(=NNC(=O)c2ccccc2)CC1</SMILES>, which is composed of fragments ['CC', 'N1CCC(=NNC()=O)CC1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.874</HOMO> higher, and LUMO value <LUMO>1.890</LU... | Replace N1CCC(=NNC()=O)CC1 with [C@@H]1CCC[C@@]2(CC[NH2+]C[C@@H]2)CC1 to form <SMILES>CC[C@@H]1CCC[C@@]2(CC[NH2+]C[C@@H]2c2ccccc2)CC1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCN1CCC(=NNC(=O)c2ccccc2)CC1</SMILES>, which is composed of fragments ['CC', 'N1CCC(=NNC()=O)CC1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>1.927</HOMO> higher, and LUMO value <LUMO>0.580</LU... | Replace N1CCC(=NNC()=O)CC1 with n1c(N)nc2c(C)ccnc21 to form <SMILES>CCc1ccccc1-n1c(N)nc2c(C)ccnc21</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCN1CCC(=NNC(=O)c2ccccc2)CC1</SMILES>, which is composed of fragments ['CC', 'N1CCC(=NNC()=O)CC1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>1.008</HOMO> lower, and LUMO value <LUMO>0.399</LUM... | Replace N1CCC(=NNC()=O)CC1 with [C@]1(C)OC(=O)N(NC(C)=O)[C@@]1(C)O to form <SMILES>CC(=O)NN1C(=O)O[C@@](C)(CCc2ccccc2)[C@]1(C)O</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCN1CCC(=NNC(=O)c2ccccc2)CC1</SMILES>, which is composed of fragments ['CC', 'N1CCC(=NNC()=O)CC1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.146</HOMO> lower, and LUMO value <LUMO>0.454</LUM... | Replace N1CCC(=NNC()=O)CC1 with n1c(=O)oc(=O)c2ccccc21 to form <SMILES>O=c1oc(=O)n(CCc2ccccc2)c2ccccc12</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCN1CCC(=NNC(=O)c2ccccc2)CC1</SMILES>, which is composed of fragments ['CC', 'N1CCC(=NNC()=O)CC1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.869</HOMO> higher, and LUMO value <LUMO>0.326</LU... | Replace N1CCC(=NNC()=O)CC1 with c1noc2cc()n(C)c(=O)c12 to form <SMILES>CCc1noc2cc(-c3ccccc3)n(C)c(=O)c12</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1c([C@H](C)[NH2+]Cc2cccn2C)cnn1C</SMILES>, which is composed of fragments ['c1cnn(C)c1C', '[C@H]()C', '[NH2+]', 'C', 'c1cccn1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.095</HOMO> higher, and LUMO v... | Replace c1cnn(C)c1C with C1CCOCC1 to form <SMILES>C[C@H]([NH2+]Cc1cccn1C)C1CCOCC1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1c([C@H](C)[NH2+]Cc2cccn2C)cnn1C</SMILES>, which is composed of fragments ['c1cnn(C)c1C', '[C@H]()C', '[NH2+]', 'C', 'c1cccn1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.547</HOMO> lower, and LUMO va... | Replace c1cccn1C with C1CCCCC1 to form <SMILES>Cc1c(C[NH2+][C@@H](C)C2CCCCC2)cnn1C</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1c([C@H](C)[NH2+]Cc2cccn2C)cnn1C</SMILES>, which is composed of fragments ['c1cnn(C)c1C', '[C@H]()C', '[NH2+]', 'C', 'c1cccn1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>1.383</HOMO> lower, and LUMO va... | Replace c1cccn1C with c1cccc2ccccc12 to form <SMILES>Cc1c([C@H](C)[NH2+]Cc2cccc3ccccc23)cnn1C</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CC(=O)N[C@@H](C(=O)NC1COC1)C(C)C</SMILES>, which is composed of fragments ['C(C)=O', 'N', 'C(=O)[C@H]()C(C)C', 'N', 'C1COC1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.775</HOMO> lower, and LUMO value <... | Replace C1COC1 with c1cc(C)ccc1F to form <SMILES>CC(=O)N[C@@H](C(=O)Nc1cc(C)ccc1F)C(C)C</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CC[C@@H](C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N=c1[nH]c2ccccc2[nH]1</SMILES>, which is composed of fragments ['[C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC', 'N', 'C()=O', 'c1cccc(F)c1']. Propose a single replace, add or remove step on fragment level that makes the new molecule... | Replace [C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC with c1nn(C)c2c1[C@@H](c1ccccc1)CC(=O)N2 to form <SMILES>Cn1nc(NC(=O)c2cccc(F)c2)c2c1NC(=O)C[C@@H]2c1ccccc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CC[C@@H](C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N=c1[nH]c2ccccc2[nH]1</SMILES>, which is composed of fragments ['[C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC', 'N', 'C()=O', 'c1cccc(F)c1']. Propose a single replace, add or remove step on fragment level that makes the new molecule... | Replace [C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC with c1ccon1 to form <SMILES>O=C(Nc1ccon1)c1cccc(F)c1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CC[C@@H](C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N=c1[nH]c2ccccc2[nH]1</SMILES>, which is composed of fragments ['[C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC', 'N', 'C()=O', 'c1cccc(F)c1']. Propose a single replace, add or remove step on fragment level that makes the new molecule... | Replace [C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC with [C@H]1CCC[C@@H](C)[C@H]1C to form <SMILES>C[C@@H]1CCC[C@H](NC(=O)c2cccc(F)c2)[C@@H]1C</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CC[C@@H](C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N=c1[nH]c2ccccc2[nH]1</SMILES>, which is composed of fragments ['[C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC', 'N', 'C()=O', 'c1cccc(F)c1']. Propose a single replace, add or remove step on fragment level that makes the new molecule... | Replace [C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC with c1n[nH]c2ccccc12 to form <SMILES>O=C(Nc1cccc(F)c1)c1n[nH]c2ccccc12</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CC[C@@H](C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N=c1[nH]c2ccccc2[nH]1</SMILES>, which is composed of fragments ['[C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC', 'N', 'C()=O', 'c1cccc(F)c1']. Propose a single replace, add or remove step on fragment level that makes the new molecule... | Replace [C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC with C[C@H](CC)CCCC to form <SMILES>CCCC[C@@H](CC)CNC(=O)c1cccc(F)c1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CC[C@@H](C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N=c1[nH]c2ccccc2[nH]1</SMILES>, which is composed of fragments ['[C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC', 'N', 'C()=O', 'c1cccc(F)c1']. Propose a single replace, add or remove step on fragment level that makes the new molecule... | Replace [C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC with c1cc(F)ccc1F to form <SMILES>O=C(Nc1cccc(F)c1)c1cc(F)ccc1F</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CC[C@@H](C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N=c1[nH]c2ccccc2[nH]1</SMILES>, which is composed of fragments ['[C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC', 'N', 'C()=O', 'c1cccc(F)c1']. Propose a single replace, add or remove step on fragment level that makes the new molecule... | Replace [C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC with CC(=O)N/N=C(\C)c1ccccc1 to form <SMILES>C/C(=N\NC(=O)CNC(=O)c1cccc(F)c1)c1ccccc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CC[C@@H](C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N=c1[nH]c2ccccc2[nH]1</SMILES>, which is composed of fragments ['[C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC', 'N', 'C()=O', 'c1cccc(F)c1']. Propose a single replace, add or remove step on fragment level that makes the new molecule... | Replace [C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC with c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 to form <SMILES>O=C(Nc1cccc(F)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CC[C@@H](C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N=c1[nH]c2ccccc2[nH]1</SMILES>, which is composed of fragments ['[C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC', 'N', 'C()=O', 'c1cccc(F)c1']. Propose a single replace, add or remove step on fragment level that makes the new molecule... | Replace [C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC with c1ccc2c(c1)C(=O)N(C)CCO2 to form <SMILES>CN1CCOc2ccc(NC(=O)c3cccc(F)c3)cc2C1=O</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CC[C@@H](C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N=c1[nH]c2ccccc2[nH]1</SMILES>, which is composed of fragments ['[C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC', 'N', 'C()=O', 'c1cccc(F)c1']. Propose a single replace, add or remove step on fragment level that makes the new molecule... | Replace [C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC with N1CC[C@H]([NH3+])[C@@H](C)C1 to form <SMILES>C[C@H]1CN(C(=O)Nc2cccc(F)c2)CC[C@@H]1[NH3+]</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CC[C@@H](C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N=c1[nH]c2ccccc2[nH]1</SMILES>, which is composed of fragments ['[C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC', 'N', 'C()=O', 'c1cccc(F)c1']. Propose a single replace, add or remove step on fragment level that makes the new molecule... | Replace [C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC with c1c(C)oc2nc[nH]c(=O)c12 to form <SMILES>Cc1oc2nc[nH]c(=O)c2c1C(=O)Nc1cccc(F)c1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CC[C@@H](C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N=c1[nH]c2ccccc2[nH]1</SMILES>, which is composed of fragments ['[C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC', 'N', 'C()=O', 'c1cccc(F)c1']. Propose a single replace, add or remove step on fragment level that makes the new molecule... | Replace [C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC with c1ccc2c(c1)-c1ccccc1C2 to form <SMILES>O=C(Nc1ccc2c(c1)-c1ccccc1C2)c1cccc(F)c1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CC[C@@H](C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N=c1[nH]c2ccccc2[nH]1</SMILES>, which is composed of fragments ['[C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC', 'N', 'C()=O', 'c1cccc(F)c1']. Propose a single replace, add or remove step on fragment level that makes the new molecule... | Replace [C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC with N1Cc2ccccc2N(C)C[C@@H]1C to form <SMILES>C[C@H]1CN(C)c2ccccc2CN1C(=O)Nc1cccc(F)c1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CC[C@@H](C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N=c1[nH]c2ccccc2[nH]1</SMILES>, which is composed of fragments ['[C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC', 'N', 'C()=O', 'c1cccc(F)c1']. Propose a single replace, add or remove step on fragment level that makes the new molecule... | Replace [C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)[C@H](C)CC with N1c2ccccc2C[C@H]1C to form <SMILES>C[C@@H]1Cc2ccccc2N1C(=O)Nc1cccc(F)c1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCOC(=O)C(C)(C)c1nc(-c2ccccc2)no1</SMILES>, which is composed of fragments ['CC', 'O', 'C(=O)C()(C)C', 'c1noc()n1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.427</HOMO> lower, and LUMO value... | Replace c1ccccc1 with c1cccc(C)n1 to form <SMILES>CCOC(=O)C(C)(C)c1nc(-c2cccc(C)n2)no1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCOC(=O)C(C)(C)c1nc(-c2ccccc2)no1</SMILES>, which is composed of fragments ['CC', 'O', 'C(=O)C()(C)C', 'c1noc()n1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>1.519</HOMO> higher, and LUMO valu... | Replace c1ccccc1 with CC to form <SMILES>CCOC(=O)C(C)(C)c1nc(CC)no1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCOC(=O)C(C)(C)c1nc(-c2ccccc2)no1</SMILES>, which is composed of fragments ['CC', 'O', 'C(=O)C()(C)C', 'c1noc()n1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.547</HOMO> lower, and LUMO value... | Replace c1noc()n1 with n1c([N+](=O)[O-])cnc1C to form <SMILES>Cc1ncc([N+](=O)[O-])n1CCOC(=O)C(C)(C)c1ccccc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCOC(=O)C(C)(C)c1nc(-c2ccccc2)no1</SMILES>, which is composed of fragments ['CC', 'O', 'C(=O)C()(C)C', 'c1noc()n1', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>1.200</HOMO> higher, and LUMO valu... | Replace C(=O)C()(C)C with CC#N to form <SMILES>CCOc1ccccc1-c1nc(CC#N)no1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>O=C(NCCCc1ccccc1)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1</SMILES>, which is composed of fragments ['C()=O', 'N', 'CCC', 'c1ccccc1', 'N1CCC()CC1', 'C()=O', 'N1C[C@H]()CC1=O', 'c1ccccc1']. Propose a single replace, add or remove step on fragment level that makes the new mo... | Replace CCC with CC to form <SMILES>CCc1ccccc1NC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>O=C1O[C@H](C(=O)Nc2ccnc3ccnn23)Cc2ccccc21</SMILES>, which is composed of fragments ['[C@@H]1Cc2ccccc2C(=O)O1', 'C()=O', 'N', 'c1ccnc2ccnn12']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>1.633</HOMO> higher,... | Replace c1ccnc2ccnn12 with c1ccccc1 to form <SMILES>O=C1O[C@H](C(=O)Nc2ccccc2)Cc2ccccc21</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCOC(=O)c1cccc(NC(=O)c2cn[nH]c2C)c1</SMILES>, which is composed of fragments ['CC', 'O', 'C()=O', 'c1cccc()c1', 'N', 'C()=O', 'c1cn[nH]c1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.886</HOMO> lower, a... | Replace c1cn[nH]c1C with N1C[C@H](C)Oc2ccccc21 to form <SMILES>CCOC(=O)c1cccc(NC(=O)N2C[C@H](C)Oc3ccccc32)c1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>CCCCNC(=O)CCc1c(C)nc2c3ccccc3nn2c1C</SMILES>, which is composed of fragments ['CCCC', 'N', 'C(=O)CC', 'c1c(C)nc2c3ccccc3nn2c1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>2.652</HOMO> higher, and LUMO val... | Replace c1c(C)nc2c3ccccc3nn2c1C with c1c(C)n[nH]c1C to form <SMILES>CCCCNC(=O)CCc1c(C)n[nH]c1C</SMILES>. |
Given the intermediate molecule SMILES <SMILES>C[C@@H](NC(=O)N1CCCCCCC1)[C@@H]1CCCO1</SMILES>, which is composed of fragments ['[C@@H]()C', 'N', 'C()=O', 'N1CCCCCCC1', '[C@@H]1CCCO1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>1.652</HOMO> higher, and ... | Replace N1CCCCCCC1 with C1CC1 to form <SMILES>C[C@@H](NC(=O)[C@@H]1CCCO1)C1CC1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>C[C@@H](NC(=O)N1CCCCCCC1)[C@@H]1CCCO1</SMILES>, which is composed of fragments ['[C@@H]()C', 'N', 'C()=O', 'N1CCCCCCC1', '[C@@H]1CCCO1']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.034</HOMO> lower, and L... | Replace N1CCCCCCC1 with c1cc(F)ccc1O to form <SMILES>C[C@@H](NC(=O)c1cc(F)ccc1O)[C@@H]1CCCO1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>4.046</HOMO> lower, and LUMO value <LUMO>0.... | Replace [C@]1([NH3+])CC[C@@H]1C with CN1C(=O)[C@@](O)(CC(C)=O)c2cccc(C)c21 to form <SMILES>CC(=O)C[C@]1(O)C(=O)N(Cc2ccc(C)cc2)c2c(C)cccc21</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>3.824</HOMO> lower, and LUMO value <LUMO>2.... | Replace [C@]1([NH3+])CC[C@@H]1C with [C@H]1C2=C(NC(=O)N1C)c1ccccc1C2=O to form <SMILES>Cc1ccc([C@H]2C3=C(NC(=O)N2C)c2ccccc2C3=O)cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>2.329</HOMO> lower, and LUMO value <LUMO>0.... | Replace [C@]1([NH3+])CC[C@@H]1C with [C@@]12CCC(=O)N1CCC[NH2+]2 to form <SMILES>Cc1ccc([C@@]23CCC(=O)N2CCC[NH2+]3)cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>1.719</HOMO> lower, and LUMO value <LUMO>1.... | Replace [C@]1([NH3+])CC[C@@H]1C with c1ncnc(N)n1 to form <SMILES>Cc1ccc(-c2ncnc(N)n2)cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>2.592</HOMO> lower, and LUMO value <LUMO>0.... | Replace [C@]1([NH3+])CC[C@@H]1C with N1CCC(=O)Nc2cc(C)cnc21 to form <SMILES>Cc1ccc(N2CCC(=O)Nc3cc(C)cnc32)cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>3.560</HOMO> lower, and LUMO value <LUMO>0.... | Replace [C@]1([NH3+])CC[C@@H]1C with CN1C(=O)C2(OCCO2)c2cccc(C)c21 to form <SMILES>Cc1ccc(CN2C(=O)C3(OCCO3)c3cccc(C)c32)cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>3.106</HOMO> lower, and LUMO value <LUMO>1.... | Replace [C@]1([NH3+])CC[C@@H]1C with N1C(N)=[NH+]C[C@]12C[C@@H](C)CC(C)(C)C2 to form <SMILES>Cc1ccc(N2C(N)=[NH+]C[C@]23C[C@@H](C)CC(C)(C)C3)cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>1.774</HOMO> lower, and LUMO value <LUMO>0.... | Replace [C@]1([NH3+])CC[C@@H]1C with C(CC)(C(N)=O)C(N)=O to form <SMILES>CCC(C(N)=O)(C(N)=O)c1ccc(C)cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>3.087</HOMO> lower, and LUMO value <LUMO>1.... | Replace [C@]1([NH3+])CC[C@@H]1C with N1C(=O)C[C@]2(CCN=N2)C1=O to form <SMILES>Cc1ccc(N2C(=O)C[C@]3(CCN=N3)C2=O)cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>0.603</HOMO> lower, and LUMO value <LUMO>0.... | Replace [C@]1([NH3+])CC[C@@H]1C with [C@@H](O)[C@@](C)(CC)C[NH3+] to form <SMILES>CC[C@@](C)(C[NH3+])[C@H](O)c1ccc(C)cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>3.282</HOMO> lower, and LUMO value <LUMO>0.... | Replace [C@]1([NH3+])CC[C@@H]1C with N1C(=O)CC2(CCCC2)CC1=O to form <SMILES>Cc1ccc(N2C(=O)CC3(CCCC3)CC2=O)cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>2.299</HOMO> lower, and LUMO value <LUMO>0.... | Replace [C@]1([NH3+])CC[C@@H]1C with [C@H]1[NH+]=C2[C@H](C)CCCN2C1=[NH2+] to form <SMILES>Cc1ccc([C@H]2[NH+]=C3[C@H](C)CCCN3C2=[NH2+])cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>6.243</HOMO> lower, and LUMO value <LUMO>2.... | Replace [C@]1([NH3+])CC[C@@H]1C with N1C(=O)[C@@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@H]2C1=O to form <SMILES>Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3([N+](=O)[O-])c3ccccc32)cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>4.918</HOMO> lower, and LUMO value <LUMO>0.... | Replace [C@]1([NH3+])CC[C@@H]1C with c1[nH]c2c(c1[C@@H]1C(=O)Nc3ccccc31)c(=O)n(C)c(=O)n2C to form <SMILES>Cc1ccc(-c2[nH]c3c(c2[C@@H]2C(=O)Nc4ccccc42)c(=O)n(C)c(=O)n3C)cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>2.124</HOMO> lower, and LUMO value <LUMO>0.... | Replace [C@]1([NH3+])CC[C@@H]1C with [C@@H]1CNC(=O)C12CC[NH2+]CC2 to form <SMILES>Cc1ccc([C@@H]2CNC(=O)C23CC[NH2+]CC3)cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>4.303</HOMO> lower, and LUMO value <LUMO>0.... | Replace [C@]1([NH3+])CC[C@@H]1C with C/N=C/C1=C([O-])CC(C)(C)CC1=O to form <SMILES>Cc1ccc(C/N=C/C2=C([O-])CC(C)(C)CC2=O)cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>1.461</HOMO> lower, and LUMO value <LUMO>0.... | Replace [C@]1([NH3+])CC[C@@H]1C with [C@@H]1C[NH2+][C@H](C)[C@H](C)O1 to form <SMILES>Cc1ccc([C@@H]2C[NH2+][C@H](C)[C@H](C)O2)cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>2.677</HOMO> lower, and LUMO value <LUMO>0.... | Replace [C@]1([NH3+])CC[C@@H]1C with [C@H]1C[NH2+]CC[C@@H]1[C@H]1CC=CCC1 to form <SMILES>Cc1ccc([C@H]2C[NH2+]CC[C@@H]2[C@H]2CC=CCC2)cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>2.370</HOMO> lower, and LUMO value <LUMO>0.... | Replace [C@]1([NH3+])CC[C@@H]1C with N1C(N)=[NH+]C[C@@]12CCCOCC2 to form <SMILES>Cc1ccc(N2C(N)=[NH+]C[C@@]23CCCOCC3)cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>2.801</HOMO> lower, and LUMO value <LUMO>0.... | Replace [C@]1([NH3+])CC[C@@H]1C with [C@H]1NCCC2=c3cc(C)ccc3=[NH+][C@@H]21 to form <SMILES>Cc1ccc([C@H]2NCCC3=c4cc(C)ccc4=[NH+][C@@H]32)cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>6.185</HOMO> lower, and LUMO value <LUMO>1.... | Replace [C@]1([NH3+])CC[C@@H]1C with N1C(=O)[C@@H]2C3c4ccccc4C(/C=N/O)(c4ccccc43)[C@H]2C1=O to form <SMILES>Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(/C=N/O)c3ccccc32)cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>2.549</HOMO> lower, and LUMO value <LUMO>0.... | Replace [C@]1([NH3+])CC[C@@H]1C with [C@@H]1C[NH2+]CC[C@H]1[C@H]1CC=CCC1 to form <SMILES>Cc1ccc([C@@H]2C[NH2+]CC[C@H]2[C@H]2CC=CCC2)cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>2.494</HOMO> lower, and LUMO value <LUMO>1.... | Replace [C@]1([NH3+])CC[C@@H]1C with C(=O)[C@@H](C)[C@H](C)C(=O)[O-] to form <SMILES>Cc1ccc(C(=O)[C@@H](C)[C@H](C)C(=O)[O-])cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>1.502</HOMO> lower, and LUMO value <LUMO>0.... | Replace [C@]1([NH3+])CC[C@@H]1C with [C@H]1Cc2c(cnn2C)[C@H]([NH3+])C1 to form <SMILES>Cc1ccc([C@H]2Cc3c(cnn3C)[C@H]([NH3+])C2)cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>4.462</HOMO> lower, and LUMO value <LUMO>1.... | Replace [C@]1([NH3+])CC[C@@H]1C with N1N=C(C)/C(=C/Nn2cnnc2)C1=O to form <SMILES>CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\Nn1cnnc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>3.080</HOMO> lower, and LUMO value <LUMO>0.... | Replace [C@]1([NH3+])CC[C@@H]1C with [C@@H]1CC(c2ccccc2)=NN1 to form <SMILES>Cc1ccc([C@@H]2CC(c3ccccc3)=NN2)cc1</SMILES>. |
Given the intermediate molecule SMILES <SMILES>Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1</SMILES>, which is composed of fragments ['c1ccc(C)cc1', '[C@]1([NH3+])CC[C@@H]1C']. Propose a single replace, add or remove step on fragment level that makes the new molecule's HOMO value <HOMO>5.008</HOMO> lower, and LUMO value <LUMO>0.... | Replace [C@]1([NH3+])CC[C@@H]1C with [C@H]1C[C@@H](c2cccc3ccccc23)n2ncnc2N1 to form <SMILES>Cc1ccc([C@H]2C[C@@H](c3cccc4ccccc34)n3ncnc3N2)cc1</SMILES>. |
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