task_id int64 101 206 | prompt stringlengths 115 242 | input_smiles stringlengths 14 103 | output_smiles stringlengths 4 125 | action_type stringclasses 3
values | edit stringlengths 9 126 | target_delta float64 -5.49 6 ⌀ | SA_delta float64 -4.44 4.26 | MW_delta float64 -318.31 272 | QED_delta float64 -0.76 0.66 | murcko_scaffold_retained bool 2
classes |
|---|---|---|---|---|---|---|---|---|---|---|
101 | Can you make molecule COc1ccc(C(=O)N2CCC([C@@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)cc1 more soluble in water? The output molecule should be similar to the input molecule. | COc1ccc(C(=O)N2CCC([C@@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)cc1 | COc1ccc(CC/[NH+]=C(\N)NC(=O)N2CCC([C@@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)cc1 | insert | inserted C[*]C/[NH+]=C(\N)N[*] connected to c1ccccc1, C=O | -2.4928 | 0.829894 | 86.118 | -0.486585 | false |
203 | Can you make molecule CCCCNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule. | CCCCNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1 | CCCCNNC1=NN[C@H](S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)S1 | insert | inserted [C@H]1[*]NN=C(N[*])S1 connected to C[SH](=O)=O, N | null | 1.72827 | 101.134 | -0.111929 | false |
102 | Can you make molecule CCC(CC)NC(=O)[C@H](C)Sc1nnc2n(C)c(=O)c3ccccc3n12 less soluble in water? The output molecule should be similar to the input molecule. | CCC(CC)NC(=O)[C@H](C)Sc1nnc2n(C)c(=O)c3ccccc3n12 | CCC(CC)NC(=O)[C@H](C)Sn1c(C)cc(-c2nnc3n(C)c(=O)c4ccccc4n23)c1C | insert | inserted Cc1cc[*]c(C)n1[*] connected to Cn1c(=O)c2ccccc2n2cnnc12, S | 1.48954 | 0.721628 | 93.129 | -0.224007 | false |
101 | Can you make molecule [NH3+][C@H]1CCC[C@@H]1CCSc1n[nH]c(=O)n1C1CC1 more soluble in water? The output molecule should be similar to the input molecule. | [NH3+][C@H]1CCC[C@@H]1CCSc1n[nH]c(=O)n1C1CC1 | N[C@@H](CSc1n[nH]c(=O)n1C1CC1)C(=O)CC[C@H]1CCC[C@@H]1[NH3+] | insert | inserted C[*](=O)[C@@H](N)C[*] connected to CC, S | -0.7135 | 0.282131 | 71.079 | -0.197192 | false |
204 | Can you make molecule C[C@H]1CC(=O)N(c2ccc(N3CCN(c4cccc(Cl)c4)CC3)c([N+](=O)[O-])c2)C1=O less soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule. | C[C@H]1CC(=O)N(c2ccc(N3CCN(c4cccc(Cl)c4)CC3)c([N+](=O)[O-])c2)C1=O | C[C@H]1CC(=O)N(c2ccc(NC(=S)NN=C3CCC(N4CCN(c5cccc(Cl)c5)CC4)CC3)c([N+](=O)[O-])c2)C1=O | insert | inserted N[*]C(=S)NN=C1CCC[*]CC1 connected to O=[N+]([O-])c1ccccc1, C1CNCCN1 | null | 0.652489 | 169.253 | -0.207234 | false |
206 | Can you make molecule COc1ccc(NS(=O)(=O)c2cn(C)nc2C)c(OC)c1 more soluble in water and lower permeability? The output molecule should be similar to the input molecule. | COc1ccc(NS(=O)(=O)c2cn(C)nc2C)c(OC)c1 | COc1ccc(N2CC(=O)N(S(=O)(=O)c3cn(C)nc3C)C2)c(OC)c1 | replace | replaced N with N1[*]CN[*]CC1=O | null | 0.622654 | 69.063 | -0.150483 | false |
202 | Can you make molecule CC[C@H](O)c1nc2ccccc2n1CC(C)C less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule. | CC[C@H](O)c1nc2ccccc2n1CC(C)C | CC(C)Cn1c(SC2=N[C@H](C)CS2)nc2ccccc21 | replace | replaced CCCO with C[C@@H]1CSC(S[*])=N1 | null | 0.759786 | 73.145 | -0.031285 | false |
105 | Can you make molecule Cc1noc(C)c1[C@@H](C)NC(=O)Nc1ccc(NC(=O)[C@H]2CCCO2)cc1 higher permeability? The output molecule should be similar to the input molecule. | Cc1noc(C)c1[C@@H](C)NC(=O)Nc1ccc(NC(=O)[C@H]2CCCO2)cc1 | Cc1noc(C)c1[C@@H](C)NC(=O)Nc1ccc(N[C@H]2CCCO2)cc1 | delete | deleted C=O | 0.4309 | 0.238404 | -28.01 | 0.022363 | false |
101 | Can you make molecule Cc1ccc(NC(=O)[C@H](C)[NH+](C)Cc2nnc(C3CC3)n2C)c(C)c1 more soluble in water? The output molecule should be similar to the input molecule. | Cc1ccc(NC(=O)[C@H](C)[NH+](C)Cc2nnc(C3CC3)n2C)c(C)c1 | Cc1ccc(NC(=O)[C@H](C)[NH+](C)Cc2nnc(C3CC3)n2N)c(C)c1 | replace | replaced Cn1cnnc1 with c1[*]nnc[*]n1N | -0.8232 | 0.126729 | 0.988 | -0.165426 | true |
101 | Can you make molecule O=C(COc1ccccn1)NCc1ccc(F)cc1 more soluble in water? The output molecule should be similar to the input molecule. | O=C(COc1ccccn1)NCc1ccc(F)cc1 | NNc1nc(OCC(=O)NCc2ccc(F)cc2)cc(-c2ccccn2)n1 | insert | inserted NNc1nc[*]cc[*]n1 connected to c1ccncc1, O | -0.2574 | 0.579216 | 108.104 | -0.464114 | false |
204 | Can you make molecule C[C@H]1CN(CC(=O)Nc2nc(-c3ccccc3Cl)cs2)CCO1 less soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule. | C[C@H]1CN(CC(=O)Nc2nc(-c3ccccc3Cl)cs2)CCO1 | C[C@H]1CN(C(=O)NNc2ccccc2Nc2nc(-c3ccccc3Cl)cs2)CCO1 | replace | replaced CC=O with C[*](=O)NNc1ccccc1[*] | null | 0.397036 | 92.101 | -0.433759 | false |
203 | Can you make molecule CC(=O)N[C@@H](C)C(=O)Nc1ccc(F)c(Cl)c1 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule. | CC(=O)N[C@@H](C)C(=O)Nc1ccc(F)c(Cl)c1 | CC(=O)c1ncnc(NNC(=O)[C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)c1N | replace | replaced N with Nc1c[*]ncnc1NNC[*]=O | null | 0.917781 | 136.114 | -0.538207 | false |
204 | Can you make molecule CC(C)(C)OC(=O)NNC(=O)c1csc(-c2ccsc2)n1 less soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule. | CC(C)(C)OC(=O)NNC(=O)c1csc(-c2ccsc2)n1 | CC(C)(C)NC(=N)c1cccc(C(=O)NNC(=O)c2csc(-c3ccsc3)n2)c1 | replace | replaced O with c1[*]cccc(C(=N)N[*])c1 | null | 0.336461 | 102.14 | -0.542224 | false |
105 | Can you make molecule Cc1oc(C(=O)N2CCCC(C)(C)CC2)cc1S(=O)(=O)N(C)C higher permeability? The output molecule should be similar to the input molecule. | Cc1oc(C(=O)N2CCCC(C)(C)CC2)cc1S(=O)(=O)N(C)C | CN(C)C(=O)N1CCCC(C)(C)CC1 | delete | deleted Cc1occc1[SH](=O)=O | -0.31052 | -0.224247 | -144.151 | -0.261022 | false |
106 | Can you make molecule CCO[C@@H]1C[C@@H]([NH+](C)C[C@@H]2CCCN(S(C)(=O)=O)C2)C12CCCCC2 lower permeability? The output molecule should be similar to the input molecule. | CCO[C@@H]1C[C@@H]([NH+](C)C[C@@H]2CCCN(S(C)(=O)=O)C2)C12CCCCC2 | CCc1cnc2ccc(O[C@@H]3C[C@@H]([NH+](C)C[C@@H]4CCCN(S(C)(=O)=O)C4)C34CCCCC4)nn2c1=O | insert | inserted c1[*]cnc2ccc[*]nn2c1=O connected to CC, O | 0.0078 | 0.20774 | 145.121 | -0.169913 | false |
101 | Can you make molecule C[C@H](Cc1ccc(O)cc1)N(C)C(=O)CCSc1ccc(C#N)cc1 more soluble in water? The output molecule should be similar to the input molecule. | C[C@H](Cc1ccc(O)cc1)N(C)C(=O)CCSc1ccc(C#N)cc1 | C[C@@H](C(=O)NOc1ccc(O)cc1)N(C)C(=O)CCSc1ccc(C#N)cc1 | replace | replaced CCC with C[C@H][*]C(=O)NO[*] | -1.1325 | 0.380553 | 44.997 | -0.244899 | false |
107 | Can you make molecule O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)OC1CCCCC1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule. | O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)OC1CCCCC1 | Cc1nc(SCC(=O)OC2CCCCC2)nc2c1CN(c1nc3ccccc3c(=O)n1C[C@@H]1CCCO1)CC2 | insert | inserted N1[*]CCc2nc[*]nc(C)c2C1 connected to O=c1[nH]cnc2ccccc12, S | 3 | 0.671857 | 147.181 | -0.174306 | false |
206 | Can you make molecule CCn1nnc2c(=O)n(CC(=O)NC3CC3)cnc21 more soluble in water and lower permeability? The output molecule should be similar to the input molecule. | CCn1nnc2c(=O)n(CC(=O)NC3CC3)cnc21 | CCn1nnc2c(=O)n(CC(=O)Nc3nnc(C4CC4)c(=O)n3N)cnc21 | insert | inserted c1[*]nnc[*]n(N)c1=O connected to C1CC1, N | null | 0.6518 | 110.076 | -0.294709 | false |
107 | Can you make molecule Cc1cc(Cl)c(NC(=O)C(=O)NC2CCC(O)CC2)cc1Cl with more hydrogen bond acceptors? The output molecule should be similar to the input molecule. | Cc1cc(Cl)c(NC(=O)C(=O)NC2CCC(O)CC2)cc1Cl | Cc1cc(Cl)c(SC(=S)N(C)C(=O)C(=O)NC2CCC(O)CC2)cc1Cl | replace | replaced N with CN[*]C(=S)S[*] | 2 | 0.823259 | 90.172 | -0.298833 | false |
202 | Can you make molecule Cc1cc([C@H](C)NC(=O)C(=O)Nc2cc(NC(=O)C3CC3)ccc2C)c(C)o1 less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule. | Cc1cc([C@H](C)NC(=O)C(=O)Nc2cc(NC(=O)C3CC3)ccc2C)c(C)o1 | Cc1cc([C@H](C)c2coc3ccc(O)c(NC(=O)C(=O)Nc4cc(NC(=O)C5CC5)ccc4C)c23)c(C)o1 | insert | inserted c1[*]coc2ccc(O)c[*]c12 connected to CC, N | null | 0.693226 | 132.118 | -0.497978 | false |
107 | Can you make molecule Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)n(-c2ccccc2F)n1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule. | Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)n(-c2ccccc2F)n1 | Cc1cc(N2CCc3nc(NC(=O)c4cccc([N+](=O)[O-])c4C)nc(C)c3C2)n(-c2ccccc2F)n1 | insert | inserted N1[*]CCc2nc[*]nc(C)c2C1 connected to Cc1cc[nH]n1, N | 3 | 0.735694 | 147.181 | -0.253087 | false |
201 | Can you make molecule CSc1ccc2c(C)cc(N3CCO[C@@H](C(F)(F)F)C3)nc2c1 more soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule. | CSc1ccc2c(C)cc(N3CCO[C@@H](C(F)(F)F)C3)nc2c1 | CSc1cc(-c2ccc3c(C)cc(N4CCO[C@@H](C(F)(F)F)C4)nc3c2)nc(NN)n1 | insert | inserted NNc1nc[*]cc[*]n1 connected to Cc1ccnc2ccccc12, CS | null | 0.350443 | 108.104 | -0.50082 | false |
104 | Can you make molecule CCNc1ncc(COc2cccc3ccccc23)s1 less like a drug? The output molecule should be similar to the input molecule. | CCNc1ncc(COc2cccc3ccccc23)s1 | CCNc1ncc(N2CCc3nc(COc4cccc5ccccc45)nc(C)c3C2)s1 | insert | inserted N1[*]CCc2nc[*]nc(C)c2C1 connected to c1cscn1, C | -0.292757 | 0.782965 | 147.181 | -0.292757 | false |
104 | Can you make molecule COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cc(C)cc(C)c1 less like a drug? The output molecule should be similar to the input molecule. | COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cc(C)cc(C)c1 | COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cc(C)cc(O)c1O | replace | replaced Cc1cccc(C)c1 with c1[*]cc(C)cc(O)c1O | -0.232561 | 0.235439 | 17.971 | -0.232561 | true |
205 | Can you make molecule CC1(C)C(=O)N(CC2(CC(N)=S)CC2)S1(=O)=O more soluble in water and higher permeability? The output molecule should be similar to the input molecule. | CC1(C)C(=O)N(CC2(CC(N)=S)CC2)S1(=O)=O | CC1(C)C(=O)N(CC2(NC(=S)[S-])CC2)S1(=O)=O | replace | replaced CC(N)=S with N[*]C(=S)[S-] | null | 0.659067 | 17.032 | -0.172987 | true |
105 | Can you make molecule Cc1noc(C)c1CSc1ccccc1C(=O)Nn1cnc2ccccc21 higher permeability? The output molecule should be similar to the input molecule. | Cc1noc(C)c1CSc1ccccc1C(=O)Nn1cnc2ccccc21 | Cc1nc(C)c(CSc2ccccc2C(=O)Nn2cnc3ccccc32)s1 | replace | replaced Cc1cc(C)on1 with Cc1nc(C)c[*]s1 | 0.4685 | 0.089517 | 16.068 | -0.029053 | false |
201 | Can you make molecule C[C@@H]1CSC(SCc2nc(-c3cccs3)n[nH]2)=N1 more soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule. | C[C@@H]1CSC(SCc2nc(-c3cccs3)n[nH]2)=N1 | C[C@@H]1CSC(SCc2nc(-c3ccc4scnc4c3N)n[nH]2)=N1 | replace | replaced c1ccsc1 with c1[*]ccc2scnc2c1N | null | 0.249218 | 66.063 | -0.250432 | false |
104 | Can you make molecule COc1cccc(C(=O)N[C@@](C)(C(N)=O)c2cccc(Cl)c2)c1 less like a drug? The output molecule should be similar to the input molecule. | COc1cccc(C(=O)N[C@@](C)(C(N)=O)c2cccc(Cl)c2)c1 | COc1cccc(C(=O)[C@@](C)(C(N)=O)c2cccc(Cl)c2)c1 | delete | deleted N | -0.201603 | 0.14075 | -15.015 | -0.201603 | false |
206 | Can you make molecule C=CCNC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 more soluble in water and lower permeability? The output molecule should be similar to the input molecule. | C=CCNC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 | C=CCNC(=O)NNC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 | replace | replaced C=O with C[*](=O)NNC[*]=O | null | 0.24686 | 58.04 | -0.338942 | true |
202 | Can you make molecule CC(C)CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2c(c1)OCCCO2 less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule. | CC(C)CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2c(c1)OCCCO2 | O=C(NN=C1CCCCCC1)N([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2c(c1)OCCCO2 | replace | replaced CC(C)C with C[*](=O)NN=C1CCCCCC1 | null | 0.481721 | 96.089 | -0.245958 | false |
103 | Can you make molecule CC[C@@H]1CC[C@@](C[NH3+])([C@H](O)c2ccccc2)C1 more like a drug? The output molecule should be similar to the input molecule. | CC[C@@H]1CC[C@@](C[NH3+])([C@H](O)c2ccccc2)C1 | CC[C@@H]1CC[C@@](C[NH3+])([C@@H]2CN(c3ccccc3)CCC2=O)C1 | replace | replaced CO with [C@@H]1[*]CN[*]CCC1=O | 0.104984 | 0.005516 | 67.091 | 0.104984 | false |
102 | Can you make molecule CCC[C@H](C)NC(=O)[C@@H](C)[S@@+]([O-])Cc1cn2ccccc2n1 less soluble in water? The output molecule should be similar to the input molecule. | CCC[C@H](C)NC(=O)[C@@H](C)[S@@+]([O-])Cc1cn2ccccc2n1 | CCC[C@H](Br)CCNC(=O)[C@@H](C)[S@@+]([O-])Cc1cn2ccccc2n1 | replace | replaced CCCCC with CCC[C@H](Br)CC[*] | 0.7651 | 0.233765 | 92.923 | -0.288773 | true |
102 | Can you make molecule COC(=O)Cc1ccc(C[NH+]2CC[C@H](CC(C)C)C2)s1 less soluble in water? The output molecule should be similar to the input molecule. | COC(=O)Cc1ccc(C[NH+]2CC[C@H](CC(C)C)C2)s1 | CCCC(C)(C)[C@H]1CC[NH+](Cc2ccc(CC(=O)OC)s2)C1 | replace | replaced CC(C)C with CCCC[*](C)C | 0.7802 | 0.040677 | 28.054 | -0.031217 | true |
203 | Can you make molecule O=C(Cc1cc2ccccc2[nH]1)N/N=C/c1c[nH]c2ccccc12 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule. | O=C(Cc1cc2ccccc2[nH]1)N/N=C/c1c[nH]c2ccccc12 | O=C(Cc1c(O)cc(O)cc1O)N/N=C/c1c[nH]c2ccccc12 | replace | replaced c1ccc2[nH]ccc2c1 with c1[*]c(O)cc(O)cc1O | null | 0.192618 | 8.96 | -0.019805 | false |
107 | Can you make molecule c1ccc(-c2cc(N3C[C@@H]4[C@H](C3)[C@H]3CC[C@@H]4O3)c3ccccc3[nH+]2)cc1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule. | c1ccc(-c2cc(N3C[C@@H]4[C@H](C3)[C@H]3CC[C@@H]4O3)c3ccccc3[nH+]2)cc1 | c1ccc(-c2cc(N3CCOCCOCCOCCOCC3)c3ccccc3[nH+]2)cc1 | replace | replaced C1NC[C@H]2[C@@H]1[C@@H]1CC[C@H]2O1 with N1[*]CCOCCOCCOCCOCC1 | 3 | -1.52117 | 80.083 | -0.070989 | false |
101 | Can you make molecule CCNC(=O)c1cccc(NC(=O)C[NH+](C)CC)c1 more soluble in water? The output molecule should be similar to the input molecule. | CCNC(=O)c1cccc(NC(=O)C[NH+](C)CC)c1 | CCNC(=O)n1[nH+]c(-c2cccc(NC(=O)C[NH+](C)CC)c2)c(C)c1N | insert | inserted c1[*][nH+]n[*]c(N)c1C connected to c1ccccc1, C=O | 0.00112 | 1.157165 | 96.113 | -0.094099 | false |
201 | Can you make molecule CCOC(=O)[C@H]1CCCC[NH+]1Cc1cc(=O)oc2cc(CC)c(Cl)cc12 more soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule. | CCOC(=O)[C@H]1CCCC[NH+]1Cc1cc(=O)oc2cc(CC)c(Cl)cc12 | CCOC(=O)NC(=S)NNC(=S)N[C@H]1CCCC[NH+]1Cc1cc(=O)oc2cc(CC)c(Cl)cc12 | insert | inserted N[*]C(=S)NNC(=S)N[*] connected to C1CC[NH2+]CC1, C=O | null | 0.18528 | 148.216 | -0.414558 | true |
104 | Can you make molecule COc1ccc2c(c1)C[C@@H](C(=O)N1CC[S@@+]([O-])C(C)(C)C1)CO2 less like a drug? The output molecule should be similar to the input molecule. | COc1ccc2c(c1)C[C@@H](C(=O)N1CC[S@@+]([O-])C(C)(C)C1)CO2 | COONC(=O)c1ccc2c(c1)C[C@@H](C(=O)N1CC[S@@+]([O-])C(C)(C)C1)CO2 | insert | inserted C[*](=O)NO[*] connected to c1ccc2c(c1)CCCO2, CO | -0.309801 | 0.374348 | 59.024 | -0.309801 | true |
202 | Can you make molecule Cc1ccc2nc(COC(=O)c3cnc(OCC(F)(F)F)c(Cl)c3)cc(=O)n2c1 less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule. | Cc1ccc2nc(COC(=O)c3cnc(OCC(F)(F)F)c(Cl)c3)cc(=O)n2c1 | Cc1cc2cc(Cc3cc(=O)n4cc(C)ccc4n3)nc-2n(OC(=O)c2cnc(OCC(F)(F)F)c(Cl)c2)c1 | insert | inserted Cc1cc2cc[*]nc-2n[*]c1 connected to C, O | null | 0.716672 | 130.15 | -0.276959 | false |
205 | Can you make molecule O=C(Cn1c(=O)c(=O)n(Cc2ccncc2)c2ncccc21)NCCc1ccccc1 more soluble in water and higher permeability? The output molecule should be similar to the input molecule. | O=C(Cn1c(=O)c(=O)n(Cc2ccncc2)c2ncccc21)NCCc1ccccc1 | O=c1c(=O)n([NH+]2CC[C@H](NCCc3ccccc3)C2)c2cccnc2n1Cc1ccncc1 | replace | replaced CC=O with [C@H]1[*]CC[NH+][*]C1 | null | 1.679612 | 28.078 | -0.059445 | false |
101 | Can you make molecule CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]3C[C@@H](C)[C@]2(OO)C(C)=O)C1 more soluble in water? The output molecule should be similar to the input molecule. | CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]3C[C@@H](C)[C@]2(OO)C(C)=O)C1 | CC(=O)C[C@H](N)C(=O)[C@@]1(OO)[C@H](C)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C | insert | inserted C[*](=O)[C@@H](N)C[*] connected to C[C@@H]1C[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@@H]3CC[C@]2(C)C1, CC=O | -0.7135 | 0.300309 | 71.079 | -0.056459 | true |
102 | Can you make molecule Cc1noc(C)c1C[C@H](C)C(=O)N[C@@H](C)C1CCCCC1 less soluble in water? The output molecule should be similar to the input molecule. | Cc1noc(C)c1C[C@H](C)C(=O)N[C@@H](C)C1CCCCC1 | Cc1noc(C)c1C[C@H](C)C(=O)[C@@H](C)C1CCCCC1 | delete | deleted N | 0.7005 | 0.214853 | -15.015 | -0.095051 | false |
206 | Can you make molecule CC(C)c1ocnc1C[S@@+]([O-])[C@H](C)C(=O)NCC(F)(F)F more soluble in water and lower permeability? The output molecule should be similar to the input molecule. | CC(C)c1ocnc1C[S@@+]([O-])[C@H](C)C(=O)NCC(F)(F)F | Cc1c(-c2ocnc2C[S@@+]([O-])[C@H](C)C(=O)NCC(F)(F)F)[nH+]n(C(C)C)c1N | insert | inserted c1[*][nH+]n[*]c(N)c1C connected to c1cocn1, CCC | null | 0.655187 | 96.113 | -0.154116 | false |
104 | Can you make molecule COc1cc(F)c([N+](=O)[O-])c(NC[C@@H](O)c2cnn(C)c2)c1 less like a drug? The output molecule should be similar to the input molecule. | COc1cc(F)c([N+](=O)[O-])c(NC[C@@H](O)c2cnn(C)c2)c1 | COCOc1cc(F)c([N+](=O)[O-])c(NC[C@@H](O)c2cnn(C)c2)c1 | replace | replaced CO with COCO[*] | -0.194403 | 0.165562 | 30.026 | -0.194403 | true |
102 | Can you make molecule Cn1c(SCC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)nnc1C(F)(F)F less soluble in water? The output molecule should be similar to the input molecule. | Cn1c(SCC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)nnc1C(F)(F)F | O=C(CSc1cn(C(F)(F)F)cn1)N1CCN(Cc2c(F)cccc2Cl)CC1 | replace | replaced Cn1cnnc1 with n1[*]cnc[*]c1 | 0.5255 | 0.374546 | -15.015 | 0.014009 | false |
202 | Can you make molecule Cc1ccc(NC(=O)CNc2ccc(C(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)c(Br)c1 less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule. | Cc1ccc(NC(=O)CNc2ccc(C(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)c(Br)c1 | Cc1ccc(NC(=O)Cc2cc(C)c3ccc(Nc4ccc(C(=O)N5C[C@@H](C)O[C@H](C)C5)cc4)nc3n2)c(Br)c1 | insert | inserted Cc1cc[*]nc2nc[*]ccc12 connected to CC=O, N | null | 0.558579 | 142.161 | -0.432787 | false |
206 | Can you make molecule Cc1cccc(NC(=O)CCNC(=O)c2cc(C)oc2C)n1 more soluble in water and lower permeability? The output molecule should be similar to the input molecule. | Cc1cccc(NC(=O)CCNC(=O)c2cc(C)oc2C)n1 | Cc1cccc(NC(=O)CCNN2C(=O)CN(c3cc(C)oc3C)C2=O)n1 | replace | replaced C=O with N1[*]C(=O)CN[*]C1=O | null | 0.917947 | 70.051 | -0.136442 | false |
102 | Can you make molecule COc1ccc2c(c1)N(C(=O)CCSc1ccccn1)C[C@@H](C)O2 less soluble in water? The output molecule should be similar to the input molecule. | COc1ccc2c(c1)N(C(=O)CCSc1ccccn1)C[C@@H](C)O2 | C[C@@H]1CN(C(=O)CCSc2ccccn2)c2cc(C(=O)CS)ccc2O1 | replace | replaced CO with C[*](=O)CS | 0.1039 | 0.331254 | 44.078 | -0.312078 | true |
204 | Can you make molecule Cc1cccc([C@H](O)C[C@@H]2CCCCC[NH2+]2)c1 less soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule. | Cc1cccc([C@H](O)C[C@@H]2CCCCC[NH2+]2)c1 | Cc1cccc(C(=O)NNc2cc([C@H](O)C[C@@H]3CCCCC[NH2+]3)ccc2Cl)c1 | insert | inserted C[*](=O)NNc1cc[*]ccc1Cl connected to Cc1ccccc1, CCO | null | -0.186803 | 168.583 | -0.264049 | false |
103 | Can you make molecule Cc1cc(=O)[nH]c(SCC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)n1 more like a drug? The output molecule should be similar to the input molecule. | Cc1cc(=O)[nH]c(SCC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)n1 | Cc1cc(=O)[nH]c(CC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)n1 | delete | deleted S | 0.228059 | 0.075225 | -32.067 | 0.228059 | false |
203 | Can you make molecule CCSC1(CNC(=O)Nc2cc(-c3ccccc3)on2)CCOCC1 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule. | CCSC1(CNC(=O)Nc2cc(-c3ccccc3)on2)CCOCC1 | CCSC1(CNCC(=O)NNC(=O)CNc2cc(-c3ccccc3)on2)CCOCC1 | replace | replaced C=O with C[*]C(=O)NNC(=O)C[*] | null | 0.209851 | 86.094 | -0.411626 | false |
104 | Can you make molecule O=C(Cn1cnc2c(oc3ccccc32)c1=O)NC(=O)NCc1ccco1 less like a drug? The output molecule should be similar to the input molecule. | O=C(Cn1cnc2c(oc3ccccc32)c1=O)NC(=O)NCc1ccco1 | O=C(NCc1ccco1)Nc1ccc2ncc(C(=O)Cn3cnc4c(oc5ccccc54)c3=O)c(=O)n2n1 | insert | inserted c1[*]cnc2ccc[*]nn2c1=O connected to CC=O, N | -0.248867 | 0.52442 | 145.121 | -0.248867 | false |
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