Datasets:

nfsrulesFR
/

mega-moledit-522K

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
105	Can you make molecule O=C(NC[C@H]1CCC[C@@H]1O)Nc1nc(-c2ccccc2)ns1 higher permeability? The output molecule should be similar to the input molecule.	O=C(NC[C@H]1CCC[C@@H]1O)Nc1nc(-c2ccccc2)ns1	O=C(NC[C@H]1CCC[C@@H]1O)Nc1ncc(-c2ccccc2)s1	replace	replaced c1ncsn1 with c1nc[]sc1[]	0.605	-0.086409	-0.988	0.002948	false
102	Can you make molecule CCOC(=O)[C@H]1C=C(C#N)O[C@@H](c2ccc(C)cc2)C1 less soluble in water? The output molecule should be similar to the input molecule.	CCOC(=O)[C@H]1C=C(C#N)O[C@@H](c2ccc(C)cc2)C1	CCOC(=O)[C@H]1C=C(C#N)O[C@@H](N2C[C@H](c3ccc(C)cc3)CC[C@H]2C)C1	insert	inserted N1[]C[C@H][]CC[C@H]1C connected to N#CC1=CCCCO1, Cc1ccccc1	0.8529	0.647793	97.161	-0.038205	false
101	Can you make molecule O=C(Cc1csc(-c2ccsc2)n1)Nc1ccccc1F more soluble in water? The output molecule should be similar to the input molecule.	O=C(Cc1csc(-c2ccsc2)n1)Nc1ccccc1F	Cc1c(C(=O)Cc2csc(-c3ccsc3)n2)[nH+]n(Nc2ccccc2F)c1N	insert	inserted c1[][nH+]n[]c(N)c1C connected to CC=O, N	-0.37438	1.356107	96.113	-0.31368	false
102	Can you make molecule O=C(NCCNC(=O)c1ccco1)Nc1cnn(C[C@@H]2CCCO2)c1 less soluble in water? The output molecule should be similar to the input molecule.	O=C(NCCNC(=O)c1ccco1)Nc1cnn(C[C@@H]2CCCO2)c1	O=C(NCCC(=O)c1ccco1)Nc1cnn(C[C@@H]2CCCO2)c1	delete	deleted N	0.843	0.090743	-15.015	0.104098	false
108	Can you make molecule CC(C)[C@@H](ON1C(=O)c2ccccc2C1=O)C(=O)[O-] with more hydrogen bond donors? The output molecule should be similar to the input molecule.	CC(C)[C@@H](ON1C(=O)c2ccccc2C1=O)C(=O)[O-]	CC(C)(O)CCNOON1C(=O)c2ccccc2C1=O	replace	replaced CC(C)CC(=O)[O-] with CC(C)(O)CCNO[*]	2	-0.282186	18.039	-0.365192	true
101	Can you make molecule COc1ccc(F)cc1NC(=O)c1sccc1S(=O)(=O)N(C)C more soluble in water? The output molecule should be similar to the input molecule.	COc1ccc(F)cc1NC(=O)c1sccc1S(=O)(=O)N(C)C	COc1ccc(F)cc1NC(=O)c1sccc1S(=O)(=O)c1[nH+]n(N(C)C)c(N)c1C	insert	inserted c1[][nH+]n[]c(N)c1C connected to O=[SH](=O)c1ccsc1, CNC	-0.71368	1.255109	96.113	-0.305774	false
203	Can you make molecule O=C1N(Cc2cccc(F)c2)c2ccccc2[C@]1(O)c1cccc(F)c1 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.	O=C1N(Cc2cccc(F)c2)c2ccccc2[C@]1(O)c1cccc(F)c1	Nc1ccc(CN2C(=O)[C@@](O)(c3cccc(F)c3)c3ccccc32)c(N)c1	replace	replaced Fc1ccccc1 with c1[*]ccc(N)cc1N	null	0.266748	12.04	-0.156735	true
108	Can you make molecule O=C(c1ccc(Cl)cc1)N1CCC(Cn2cnc3ccccc32)CC1 with more hydrogen bond donors? The output molecule should be similar to the input molecule.	O=C(c1ccc(Cl)cc1)N1CCC(Cn2cnc3ccccc32)CC1	O=C(CN1CCC(Cn2cnc3ccccc32)CC1)NNC(=S)Nc1ccc(Cl)cc1	replace	replaced C=O with O=C(C[])NNC(=S)N[]	3	0.330662	103.15	-0.302593	false
102	Can you make molecule Cc1nc(Br)ccc1NC(=O)C(=O)N1C[C@H](C)C[C@@H](C)C1 less soluble in water? The output molecule should be similar to the input molecule.	Cc1nc(Br)ccc1NC(=O)C(=O)N1C[C@H](C)C[C@@H](C)C1	Cc1nc(Br)ccc1NC(=O)CCCC(=O)N1C[C@H](C)C[C@@H](C)C1	replace	replaced O=CC=O with C[](=O)CCCC[]=O	1.1703	-0.150825	42.081	0.148286	false
106	Can you make molecule NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1 lower permeability? The output molecule should be similar to the input molecule.	NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1	Cc1nc(-c2ccc(S(N)(=O)=O)cc2)cn1NC(=O)COc1ccc(Cl)cc1	insert	inserted Cc1nc[]cn1[] connected to NS(=O)(=O)c1ccccc1, N	0.30352	0.731188	80.09	-0.23499	false
107	Can you make molecule CCc1ccc(S(=O)(=O)NCC2([NH+](C)C)CCOCC2)s1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.	CCc1ccc(S(=O)(=O)NCC2([NH+](C)C)CCOCC2)s1	CCc1ccc(S(=O)(=O)NCC2(c3nnc([NH+](C)C)n(N)c3=O)CCOCC2)s1	insert	inserted c1[]nnc[]n(N)c1=O connected to C1CCOCC1, C[NH2+]C	5	0.17757	110.076	-0.329495	false
206	Can you make molecule CC[C@H](C)N(C)C(=O)c1cc(F)ccc1N more soluble in water and lower permeability? The output molecule should be similar to the input molecule.	CC[C@H](C)N(C)C(=O)c1cc(F)ccc1N	CC[C@H](C)N(C)C(=O)n1[nH+]c(-c2cc(F)ccc2N)c(C)c1N	insert	inserted c1[][nH+]n[]c(N)c1C connected to Nc1ccc(F)cc1, C=O	null	1.417744	96.113	0.049413	false
101	Can you make molecule CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2)s1 more soluble in water? The output molecule should be similar to the input molecule.	CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2)s1	CCc1nnc(NS(=O)(=O)c2ccc(C(=O)NONC(=O)c3cccc(F)c3)cc2)s1	insert	inserted C[](=O)NO[] connected to O=[SH](=O)c1ccccc1, N	-1.2459	0.566177	59.024	-0.221432	false
108	Can you make molecule C[C@]1(Oc2c[nH]c3ccc(Br)c(Cl)c23)O[C@H](CO)[C@@](C)(O)[C@](C)(O)[C@@]1(C)O with more hydrogen bond donors? The output molecule should be similar to the input molecule.	C[C@]1(Oc2c[nH]c3ccc(Br)c(Cl)c23)O[C@H](CO)[C@@](C)(O)[C@](C)(O)[C@@]1(C)O	C[C@@]1(O)[C@@](C)(O)[C@](C)(O)[C@@H](CO)O[C@]1(C)CC/[NH+]=C(\N)NOc1c[nH]c2ccc(Br)c(Cl)c12	insert	inserted C[]C/[NH+]=C(\N)N[] connected to C[C@@H]1OC[C@@](C)(O)[C@](C)(O)[C@@]1(C)O, O	3	0.753605	86.118	-0.338879	false
104	Can you make molecule C[C@@H]1CN(C(=O)NCc2ncnn2C)C[C@H](C)O1 less like a drug? The output molecule should be similar to the input molecule.	C[C@@H]1CN(C(=O)NCc2ncnn2C)C[C@H](C)O1	C[C@@H]1CN(C(=O)Nc2cnc3ccc(Cc4ncnn4C)nn3c2=O)C[C@H](C)O1	insert	inserted c1[]cnc2ccc[]nn2c1=O connected to N, C	-0.133009	0.484701	145.121	-0.133009	false
103	Can you make molecule COC[C@H](O)C[NH+]1CCC(C)(C)C1 more like a drug? The output molecule should be similar to the input molecule.	COC[C@H](O)C[NH+]1CCC(C)(C)C1	COc1ccc2ncc(C[C@H](O)C[NH+]3CCC(C)(C)C3)c(=O)n2n1	insert	inserted c1[]cnc2ccc[]nn2c1=O connected to CC(C)O, CO	0.145375	-0.518134	145.121	0.145375	false
202	Can you make molecule O=C(N/N=C\c1ccoc1)c1ccccc1[N+](=O)[O-] less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.	O=C(N/N=C\c1ccoc1)c1ccccc1[N+](=O)[O-]	O=C(N/N=C\c1ccoc1)c1cnc2sccn2c1=S	replace	replaced O=[N+]([O-])c1ccccc1 with S=c1c[*]cnc2sccn12	null	0.820308	45.135	-0.056815	false
104	Can you make molecule COc1cc(OC)c(NC(=O)Nc2c(-c3cccnc3)[nH]c3ccccc23)cc1Cl less like a drug? The output molecule should be similar to the input molecule.	COc1cc(OC)c(NC(=O)Nc2c(-c3cccnc3)[nH]c3ccccc23)cc1Cl	COc1cc(OC)c(-c2cc(NC(=O)Nc3c(-c4cccnc4)[nH]c4ccccc34)c(F)cc2Cl)cc1Cl	insert	inserted c1[]cc[]c(F)cc1Cl connected to Clc1ccccc1, N	-0.193851	0.337959	128.533	-0.193851	false
103	Can you make molecule FC(F)(Cl)Oc1ccccc1 more like a drug? The output molecule should be similar to the input molecule.	FC(F)(Cl)Oc1ccccc1	Cc1nc(OC(F)(F)Cl)nc2c1CN(c1ccccc1)CC2	insert	inserted N1[]CCc2nc[]nc(C)c2C1 connected to c1ccccc1, OC(F)(F)Cl	0.176249	0.871555	147.181	0.176249	false
107	Can you make molecule CCOc1cccc(NC(=O)NCc2ccc(N3CCSCC3)cc2)c1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.	CCOc1cccc(NC(=O)NCc2ccc(N3CCSCC3)cc2)c1	CCOc1cccc(Nc2nc(C)c3c(n2)CCN(C(=O)NCc2ccc(N4CCSCC4)cc2)C3)c1	insert	inserted N1[]CCc2nc[]nc(C)c2C1 connected to C=O, N	3	0.668074	147.181	-0.339839	false
104	Can you make molecule COC(=O)[C@@]1(NC2CCCC2)CCCS[C@H]1C less like a drug? The output molecule should be similar to the input molecule.	COC(=O)[C@@]1(NC2CCCC2)CCCS[C@H]1C	COC(=O)[C@@]1(Nc2nnc(C3CCCC3)c(=O)n2N)CCCS[C@H]1C	insert	inserted c1[]nnc[]n(N)c1=O connected to C1CCCC1, N	-0.183802	0.460854	110.076	-0.183802	false
103	Can you make molecule [O-][S@@+](Cc1csc(-c2ccc(F)cc2)n1)c1cccc(F)c1 more like a drug? The output molecule should be similar to the input molecule.	[O-][S@@+](Cc1csc(-c2ccc(F)cc2)n1)c1cccc(F)c1	[O-][S@@+](Cc1csc(N2CCC(F)CC2)n1)c1cccc(F)c1	replace	replaced Fc1ccccc1 with N1[*]CCC(F)CC1	0.135374	0.465213	7.036	0.135374	false
108	Can you make molecule Cc1cccc(C(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)c1 with more hydrogen bond donors? The output molecule should be similar to the input molecule.	Cc1cccc(C(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)c1	Cc1cccc(CNNC(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)c1	replace	replaced C=O with C[](=O)NNC[]	2	0.313257	44.057	-0.269539	false
104	Can you make molecule O=C(NC(=S)NC[C@@H]1CCCO1)c1ccc(Cl)cc1Cl less like a drug? The output molecule should be similar to the input molecule.	O=C(NC(=S)NC[C@@H]1CCCO1)c1ccc(Cl)cc1Cl	C[C@@H]1CC[C@@H](CNC(=S)NC(=O)c2ccc(Cl)cc2Cl)CN1[C@@H]1CCCO1	insert	inserted N1[]C[C@H][]CC[C@H]1C connected to C1CCOC1, C	-0.123939	1.008554	97.161	-0.123939	false
108	Can you make molecule CC[n+]1c(N)n(CCOc2ccc(Cl)cc2Cl)c2ccccc21 with more hydrogen bond donors? The output molecule should be similar to the input molecule.	CC[n+]1c(N)n(CCOc2ccc(Cl)cc2Cl)c2ccccc21	CC[n+]1c(N)n(CCONC2=NN[C@H](c3ccc(Cl)cc3Cl)S2)c2ccccc21	insert	inserted [C@H]1[]NN=C(N[])S1 connected to Clc1cccc(Cl)c1, O	2	1.402181	101.134	-0.406168	false
107	Can you make molecule Cc1cc([C@H](C)NC(=O)C(=O)Nc2cc(NC(=O)C3CC3)ccc2C)c(C)o1 with 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	Cc1ccc(C)o1.Cc1ccc(NC(=O)C2CC2)cc1NC(=O)C(=O)N[C@@H]1CNCCN1	replace	replaced CC with [C@@H]1[]CN[]CCN1	2	0.498222	58.084	-0.228094	false
104	Can you make molecule CC(C)n1cc(S(=O)(=O)N2CCn3c(nn(C)c3=O)C2)cn1 less like a drug? The output molecule should be similar to the input molecule.	CC(C)n1cc(S(=O)(=O)N2CCn3c(nn(C)c3=O)C2)cn1	Cc1nc(N2CCn3c(nn(C)c3=O)C2)cn1S(=O)(=O)c1cnn(C(C)C)c1	insert	inserted Cc1nc[]cn1[] connected to Cn1nc2n(c1=O)CCNC2, O=[SH](=O)c1cn[nH]c1	-0.157444	0.432637	80.09	-0.157444	false
201	Can you make molecule COc1ccc2c(c1)CCN(C(=O)[C@H](C)n1nc(-c3ccccc3)ccc1=O)C2 more soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.	COc1ccc2c(c1)CCN(C(=O)[C@H](C)n1nc(-c3ccccc3)ccc1=O)C2	COc1ccc2c(c1)CCN(NC(=S)NNC(=S)NC(=O)[C@H](C)n1nc(-c3ccccc3)ccc1=O)C2	insert	inserted N[]C(=S)NNC(=S)N[] connected to c1ccc2c(c1)CCNC2, CCC=O	null	0.649896	148.216	-0.403908	false
202	Can you make molecule COc1ccccc1[C@H]1CCCN1C(=O)[C@@H](C)CCOc1ccccc1 less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.	COc1ccccc1[C@H]1CCCN1C(=O)[C@@H](C)CCOc1ccccc1	COc1ccccc1[C@H]1CCCN1CC[C@@](C)(C#N)C(=O)[C@@H](C)CCOc1ccccc1	insert	inserted [C@][](C)(C#N)CC[] connected to CC[C@H](C)C=O, C1CCNC1	null	0.856603	81.118	-0.265306	false
106	Can you make molecule CC[NH+]1CCN(c2ccc(NC(=O)C3C[C@H](C)O[C@@H](C)C3)c(C)c2)CC1 lower permeability? The output molecule should be similar to the input molecule.	CC[NH+]1CCN(c2ccc(NC(=O)C3C[C@H](C)O[C@@H](C)C3)c(C)c2)CC1	CC[NH+]1CCN(c2ccc(NC(=O)CN(C)OC3C[C@H](C)O[C@@H](C)C3)c(C)c2)CC1	replace	replaced C=O with CN(CC[]=O)O[]	-0.3842	0.334617	59.068	-0.205665	false
107	Can you make molecule CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(C(=O)CCc3ccccn3)C2)c1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.	CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(C(=O)CCc3ccccn3)C2)c1	Cc1nc(-c2cccc(OC(C)C)c2)cn1C(=O)[C@@H]1CCCN(C(=O)CCc2ccccn2)C1	insert	inserted Cc1nc[]cn1[] connected to c1ccccc1, C=O	2	0.452874	80.09	-0.166368	false
102	Can you make molecule CCCn1c(C[NH+]2CCCCCC2)nc2cc(NC(=O)C(C)C)ccc21 less soluble in water? The output molecule should be similar to the input molecule.	CCCn1c(C[NH+]2CCCCCC2)nc2cc(NC(=O)C(C)C)ccc21	CC1CC(n2c(C[NH+]3CCCCCC3)nc3cc(NC(=O)C(C)C)ccc32)C1	replace	replaced CCC with CC1CC[*]C1	0.561	0.158636	26.038	-0.005539	false
104	Can you make molecule C[C@@H]1CCCN(C(=O)Cn2cnc3c(nc4n3CCCCC4)c2=O)C1 less like a drug? The output molecule should be similar to the input molecule.	C[C@@H]1CCCN(C(=O)Cn2cnc3c(nc4n3CCCCC4)c2=O)C1	C[C@H]1c2cccn2CCN1C(=O)Cn1cnc2c(nc3n2CCCCC3)c1=O	replace	replaced C[C@@H]1CCCNC1 with C[C@H]1c2cccn2CCN1[*]	-0.151476	0.310259	37.021	-0.151476	false
108	Can you make molecule CCc1nn(C)c(OC)c1CNC(=O)c1cc(SC)ccc1C with more hydrogen bond donors? The output molecule should be similar to the input molecule.	CCc1nn(C)c(OC)c1CNC(=O)c1cc(SC)ccc1C	COc1c(CNC(=O)c2cc(SC)ccc2C)c(C(CO)CO)nn1C	replace	replaced CC with C[*](CO)CO	2	0.349787	46.025	-0.224867	true
107	Can you make molecule CN(C)c1cccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.	CN(C)c1cccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1	Cc1nc(-c2cccc(N(C)C)c2)cn1C(=O)NC1CC[NH+](Cc2ccccc2)CC1	insert	inserted Cc1nc[]cn1[] connected to c1ccccc1, C=O	2	0.393732	80.09	-0.201162	false
204	Can you make molecule c1ccc(Cn2c(SCc3ncon3)nnc2-c2cccs2)cc1 less soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.	c1ccc(Cn2c(SCc3ncon3)nnc2-c2cccs2)cc1	c1ccc(/N=C(/Nc2ccccc2)Nn2c(SCc3ncon3)nnc2-c2cccs2)cc1	replace	replaced C with N[]/C(=N\c1ccccc1)N[]	null	0.561226	119.127	-0.298637	false
108	Can you make molecule CC(C)(CNC(=O)c1cccc(N2CCCNC2=O)c1)c1ccncc1 with more hydrogen bond donors? The output molecule should be similar to the input molecule.	CC(C)(CNC(=O)c1cccc(N2CCCNC2=O)c1)c1ccncc1	C[C@@H](C(=O)NNC(=O)NC(=O)c1cccc(N2CCCNC2=O)c1)c1ccncc1	replace	replaced CC(C)C with C[C@H][]C(=O)NNC[]=O	2	0.611804	57.996	-0.305006	false
107	Can you make molecule CCCN1CCN(C(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.	CCCN1CCN(C(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1	CCCN1CCN(C(=O)CCONC(=O)n2c(=O)c3cccn3c3cccnc32)CC1	insert	inserted C[](=O)NO[] connected to O=c1[nH]c2ncccc2n2cccc12, CCC=O	2	0.496721	59.024	-0.219431	false
106	Can you make molecule Cc1c(COC(=O)c2cc[nH]n2)cccc1[N+](=O)[O-] lower permeability? The output molecule should be similar to the input molecule.	Cc1c(COC(=O)c2cc[nH]n2)cccc1[N+](=O)[O-]	Cc1c(-c2cnc3ccc(COC(=O)c4cc[nH]n4)nn3c2=O)cccc1[N+](=O)[O-]	insert	inserted c1[]cnc2ccc[]nn2c1=O connected to Cc1ccccc1[N+](=O)[O-], C	0.0699	0.421465	145.121	-0.214155	false
107	Can you make molecule Cc1cccc2[nH+]c(CNC(=O)NCCNc3ccc4ccccc4n3)cn12 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.	Cc1cccc2[nH+]c(CNC(=O)NCCNc3ccc4ccccc4n3)cn12	Cc1cccc2[nH+]c(CNC(=O)Nc3ccc4ncc(CCNc5ccc6ccccc6n5)c(=O)n4n3)cn12	insert	inserted c1[]cnc2ccc[]nn2c1=O connected to CC, N	4	0.32096	145.121	-0.156302	false
204	Can you make molecule CC[NH+](CCO[C@H]1CCCCO1)CC1CC[NH2+]CC1 less soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.	CC[NH+](CCO[C@H]1CCCCO1)CC1CC[NH2+]CC1	CC[NH+]1CCC(=O)NNc2ccsc2C1.O[C@H]1CCCCO1	replace	replaced C1CC[NH2+]CC1 with c1[]sccc1NNC[]=O	null	-0.281659	56.025	-0.044307	false
201	Can you make molecule COCC(=O)N1CCCc2ccc(NC(=O)c3cccc(Br)c3)cc21 more soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.	COCC(=O)N1CCCc2ccc(NC(=O)c3cccc(Br)c3)cc21	COCC(=O)N1CCCc2ccc(N3CCC[C@@](O)(NC(=O)c4cccc(Br)c4)C3)cc21	insert	inserted N1[]CCC[C@][](O)C1 connected to c1ccc2c(c1)CCCN2, N	null	1.15985	99.133	-0.233815	false
103	Can you make molecule CC(=O)N[C@@H](CC(=O)N[C@H](C(N)=O)C(C)(C)C)c1c(F)cccc1F more like a drug? The output molecule should be similar to the input molecule.	CC(=O)N[C@@H](CC(=O)N[C@H](C(N)=O)C(C)(C)C)c1c(F)cccc1F	CC(=O)N[C@@H](CC(=O)N[C@]1(C)CC(C)=NO1)c1c(F)cccc1F	replace	replaced CC(C)(C)CC(N)=O with [C@@]1[*](C)CC(C)=NO1	0.141212	0.598419	-16.043	0.141212	false
108	Can you make molecule O=C(NCCC(=O)N1CCc2c1cccc2[N+](=O)[O-])c1ccsc1 with more hydrogen bond donors? The output molecule should be similar to the input molecule.	O=C(NCCC(=O)N1CCc2c1cccc2[N+](=O)[O-])c1ccsc1	N/C(NNCCC(=O)N1CCc2c1cccc2[N+](=O)[O-])=[NH+]\CCC(=O)c1ccsc1	insert	inserted C[]C/[NH+]=C(\N)N[] connected to C=O, N	3	1.105078	86.118	-0.558434	false
204	Can you make molecule Cc1cc(CC(=O)Nc2ccc(OC(F)F)c3ncccc23)no1 less soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.	Cc1cc(CC(=O)Nc2ccc(OC(F)F)c3ncccc23)no1	Cc1cc(CC(=O)Nc2ccc(NC(=N)C(C)(C)C)c3ncccc23)no1	replace	replaced OC(F)F with CC(C)(C)C(=N)N[*]	null	0.37191	32.143	-0.299045	true
107	Can you make molecule CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)c2ccccc2)C1=O with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.	CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)c2ccccc2)C1=O	CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(SSC(=O)c2ccccc2)C1=O	replace	replaced CC=O with S[]SC[]=O	2	0.76411	50.107	-0.214341	false
104	Can you make molecule CCCn1nnnc1C[NH+](C)C1CCN(c2ccc(F)cc2)CC1 less like a drug? The output molecule should be similar to the input molecule.	CCCn1nnnc1C[NH+](C)C1CCN(c2ccc(F)cc2)CC1	C[NH+](Cc1nnnn1CCCBr)C1CCN(c2ccc(F)cc2)CC1	replace	replaced CCC with C[*]CCBr	-0.156823	0.137672	78.896	-0.156823	true
201	Can you make molecule Cc1ccc(C[NH+]2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)o1 more soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.	Cc1ccc(C[NH+]2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)o1	Cc1ccc(C[NH+]2CCC(N3CCC(C(=O)N4C(=O)COCC4=O)CC3)CC2)o1	replace	replaced C1COCCN1 with O=C1COCC(=O)N1[*]	null	0.374349	27.966	-0.143205	false
202	Can you make molecule CC(C)(C)[C@@H](CS)C[NH+]1CCN(c2ccccc2Cl)CC1 less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.	CC(C)(C)[C@@H](CS)C[NH+]1CCN(c2ccccc2Cl)CC1	CC(C)(C)[C@@H](CS)CSN1CCN(c2ccccc2Cl)CC1	replace	replaced C1C[NH2+]CCN1 with S[]N1CCN[]CC1	null	-0.744344	31.059	-0.205371	false
201	Can you make molecule CC[NH+]1CC[C@@H](CNCc2ccc([O-])c[nH+]2)C1 more soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.	CC[NH+]1CC[C@@H](CNCc2ccc([O-])c[nH+]2)C1	CC[NH+]1CC[C@@H](c2cc(CNCc3ccc([O-])c[nH+]3)nc(NN)n2)C1	insert	inserted NNc1nc[]cc[]n1 connected to C1CC[NH2+]C1, C	null	-0.539219	108.104	-0.307308	false
205	Can you make molecule COc1ccc(OC)c([C@H]2OC(COc3ccc4c(c3)OCO4)=NN2C(C)=O)c1 more soluble in water and higher permeability? The output molecule should be similar to the input molecule.	COc1ccc(OC)c([C@H]2OC(COc3ccc4c(c3)OCO4)=NN2C(C)=O)c1	COc1ccc(OC)c([C@H]2OC(CO[NH+]3CCN(C)CC3)=NN2C(C)=O)c1	replace	replaced c1ccc2c(c1)OCO2 with [NH+]1[*]CCN(C)CC1	null	1.10969	-20.95	-0.008008	false
104	Can you make molecule C[NH+](CCc1ccccc1)Cc1ccccc1-c1nc([O-])cc(C(F)(F)F)n1 less like a drug? The output molecule should be similar to the input molecule.	C[NH+](CCc1ccccc1)Cc1ccccc1-c1nc([O-])cc(C(F)(F)F)n1	Cc1nc([NH+](C)Cc2ccccc2-c2nc([O-])cc(C(F)(F)F)n2)cn1CCc1ccccc1	insert	inserted Cc1nc[]cn1[] connected to C[NH3+], CC	-0.254431	0.145868	80.09	-0.254431	false
103	Can you make molecule COc1ccccc1CNC(=O)C1(Cc2cc(-c3ccccc3C)no2)CCOCC1 more like a drug? The output molecule should be similar to the input molecule.	COc1ccccc1CNC(=O)C1(Cc2cc(-c3ccccc3C)no2)CCOCC1	COc1ccccc1CNC(=O)C1(CN2CCNC2=O)CCOCC1.Cc1ccccc1	replace	replaced c1cnoc1 with N1[]CCN[]C1=O	0.108423	0.045971	19.047	0.108423	false
206	Can you make molecule Cc1ccc(-c2nc(C)c(C(=O)N(C)Cc3ncnn3C)s2)c(C)c1 more soluble in water and lower permeability? The output molecule should be similar to the input molecule.	Cc1ccc(-c2nc(C)c(C(=O)N(C)Cc3ncnn3C)s2)c(C)c1	Cc1ccc(CC/[NH+]=C(\N)Nc2nc(C)c(C(=O)N(C)Cc3ncnn3C)s2)c(C)c1	insert	inserted C[]C/[NH+]=C(\N)N[] connected to Cc1cccc(C)c1, Cc1cscn1	null	0.859301	86.118	-0.357517	false
204	Can you make molecule COc1ccc(-n2nc3ccc(NC(=O)c4ccccc4Cl)cc3n2)cc1Cl less soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.	COc1ccc(-n2nc3ccc(NC(=O)c4ccccc4Cl)cc3n2)cc1Cl	COc1ccc(-n2nc3ccc(Nc4cccc(C(=N)Nc5ccccc5Cl)c4)cc3n2)cc1Cl	replace	replaced C=O with c1[]cccc(C(=N)N[])c1	null	0.534826	90.129	-0.339009	false
102	Can you make molecule CC(C)c1nnc2c(=O)n(CC(=O)Nc3ccc(Br)cc3F)c3ccccc3n12 less soluble in water? The output molecule should be similar to the input molecule.	CC(C)c1nnc2c(=O)n(CC(=O)Nc3ccc(Br)cc3F)c3ccccc3n12	CC(C)[C@@H]1CC[C@@H](C)N(c2nnc3c(=O)n(CC(=O)Nc4ccc(Br)cc4F)c4ccccc4n23)C1	insert	inserted N1[]C[C@H][]CC[C@H]1C connected to O=c1[nH]c2ccccc2n2cnnc12, CCC	1.1375	1.167596	97.161	-0.124814	false
107	Can you make molecule CC(C)(C)OC(=O)N1CCC[C@@H](COS(C)(=O)=O)C1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.	CC(C)(C)OC(=O)N1CCC[C@@H](COS(C)(=O)=O)C1	CC(C)(C)OC(=O)NON1CCC[C@@H](COS(C)(=O)=O)C1	replace	replaced C=O with C[](=O)NO[]	2	0.774193	31.014	-0.142812	true
205	Can you make molecule Cc1nc(Cn2cc(N)cn2)sc1C more soluble in water and higher permeability? The output molecule should be similar to the input molecule.	Cc1nc(Cn2cc(N)cn2)sc1C	Cc1nc(C[NH+]2CCN(C)CC2)sc1C	replace	replaced Nc1cn[nH]c1 with [NH+]1[*]CCN(C)CC1	null	1.563948	18.079	-0.0436	false
201	Can you make molecule Cc1cc(CCC(N)=O)cc([C@H]2CCC[NH+]2Cc2cccnc2)n1 more soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.	Cc1cc(CCC(N)=O)cc([C@H]2CCC[NH+]2Cc2cccnc2)n1	Cc1cc(N2CC(=O)NC(=O)C2)cc([C@H]2CCC[NH+]2Cc2cccnc2)n1	replace	replaced CCC(N)=O with N1[*]CC(=O)NC(=O)C1	null	0.12885	41.009	-0.081525	false
203	Can you make molecule CC(C)(CNC(=O)NCc1ccc(OC2CCCC2)nc1)N1CCOCC1 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.	CC(C)(CNC(=O)NCc1ccc(OC2CCCC2)nc1)N1CCOCC1	CC(C)(CNC(=O)NCc1ccc(ONC2=[NH+]CCC2)nc1)N1CCOCC1	replace	replaced C1CCCC1 with N[*]C1=[NH+]CCC1	null	1.101273	14.995	-0.311965	false
202	Can you make molecule O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)OC1CCCCC1 less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.	O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)OC1CCCCC1	O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)Oc1cc2sc(Cl)cc2s1	replace	replaced C1CCCCC1 with c1[*]cc2sc(Cl)cc2s1	null	0.546086	90.515	-0.209032	false
104	Can you make molecule COCC[C@H](C)C(=O)N[C@@H](C)COC less like a drug? The output molecule should be similar to the input molecule.	COCC[C@H](C)C(=O)N[C@@H](C)COC	COCC[C@H](C)C(=O)ON=C1CCN([C@@H](C)COC)CC1	replace	replaced N with O[]N=C1CCN[]CC1	-0.161689	0.719764	97.117	-0.161689	false
107	Can you make molecule CCCC[C@@H](C)NC(=O)[C@H]1CCC[NH2+][C@@H]1C with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.	CCCC[C@@H](C)NC(=O)[C@H]1CCC[NH2+][C@@H]1C	CCCC[C@@H](C)NC(=O)c1nnc([C@H]2CCC[NH2+][C@@H]2C)c(=O)n1N	insert	inserted c1[]nnc[]n(N)c1=O connected to C[C@@H]1CCCC[NH2+]1, C=O	5	0.332319	110.076	-0.120132	false
108	Can you make molecule C[C@H]1CCCN(C(=O)Nc2ccc3ccccc3c2)[C@H]1CO with more hydrogen bond donors? The output molecule should be similar to the input molecule.	C[C@H]1CCCN(C(=O)Nc2ccc3ccccc3c2)[C@H]1CO	C[C@H]1CCCN(C(=O)c2cc(Nc3ccc4ccccc4c3)nc(NN)n2)[C@H]1CO	insert	inserted NNc1nc[]cc[]n1 connected to C=O, N	2	0.519945	108.104	-0.511569	false
106	Can you make molecule C[C@H](CC(=O)N1CCC(C(=O)[O-])CC1)N1C(=O)c2ccccc2C1=O lower permeability? The output molecule should be similar to the input molecule.	C[C@H](CC(=O)N1CCC(C(=O)[O-])CC1)N1C(=O)c2ccccc2C1=O	C[C@H](C(=O)NON1CCC(C(=O)[O-])CC1)N1C(=O)c2ccccc2C1=O	replace	replaced CCCC=O with C[C@@H][]C(=O)NO[]	-0.9539	0.475633	16.987	-0.186129	false
108	Can you make molecule O=C(c1ccco1)N1N=C2CCCCC[C@@H]2[C@]1(O)C(F)(F)F with more hydrogen bond donors? The output molecule should be similar to the input molecule.	O=C(c1ccco1)N1N=C2CCCCC[C@@H]2[C@]1(O)C(F)(F)F	NNc1ccnc(C(=O)N2N=C3CCCCC[C@@H]3[C@]2(O)C(F)(F)F)c1	replace	replaced c1ccoc1 with c1[*]cc(NN)ccn1	2	0.157208	41.057	-0.311232	false
108	Can you make molecule N#CCCCNC(=O)[C@H]1CC[C@H](C[NH3+])O1 with more hydrogen bond donors? The output molecule should be similar to the input molecule.	N#CCCCNC(=O)[C@H]1CC[C@H](C[NH3+])O1	N#CCCCNc1cc(C(=O)[C@H]2CC[C@H](C[NH3+])O2)nc(NN)n1	insert	inserted NNc1nc[]cc[]n1 connected to C=O, N	2	0.322536	108.104	-0.369069	false
104	Can you make molecule CCC(C)(C)C(=O)NC[C@H](c1cccs1)[NH+]1CCC(C)CC1 less like a drug? The output molecule should be similar to the input molecule.	CCC(C)(C)C(=O)NC[C@H](c1cccs1)[NH+]1CCC(C)CC1	CCC(C)(C)C(=O)NC[C@H]([C@@H]1CC[C@@H](C)N(c2cccs2)C1)[NH+]1CCC(C)CC1	insert	inserted N1[]C[C@H][]CC[C@H]1C connected to c1ccsc1, CC	-0.121707	0.606395	97.161	-0.121707	false
101	Can you make molecule CC[C@H](c1ccccc1)[S@+]([O-])CC(=O)Nc1cccc(C#N)c1 more soluble in water? The output molecule should be similar to the input molecule.	CC[C@H](c1ccccc1)[S@+]([O-])CC(=O)Nc1cccc(C#N)c1	CC[C@H](c1ccccc1)[S@+]([O-])CC(=O)Nn1[nH+]c(-c2cccc(C#N)c2)c(C)c1N	insert	inserted c1[][nH+]n[]c(N)c1C connected to N#Cc1ccccc1, N	-0.69518	1.050143	96.113	-0.258052	false
204	Can you make molecule Cc1cc(C)n(C[C@H](C)NS(=O)(=O)c2cn(C(C)C)cn2)n1 less soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.	Cc1cc(C)n(C[C@H](C)NS(=O)(=O)c2cn(C(C)C)cn2)n1	Cc1cc(C)n(C[C@H](C)NC(=S)NN=C2CCC(NS(=O)(=O)c3cn(C(C)C)cn3)CC2)n1	insert	inserted N[]C(=S)NN=C1CCC[]CC1 connected to CCC, N	null	0.432684	169.253	-0.494328	false
102	Can you make molecule O=C(Nc1ccccc1Cl)c1c[nH]c2nccc(Cl)c12 less soluble in water? The output molecule should be similar to the input molecule.	O=C(Nc1ccccc1Cl)c1c[nH]c2nccc(Cl)c12	Clc1ccccc1NO/N=C/c1ccc(-c2c[nH]c3nccc(Cl)c23)o1	replace	replaced C=O with O[]/N=C/c1ccc[]o1	1.3853	0.888206	81.074	-0.397965	false
205	Can you make molecule O=C(C[C@@H]1C[NH2+]CCO1)N[C@H]1C=CS(=O)(=O)C1 more soluble in water and higher permeability? The output molecule should be similar to the input molecule.	O=C(C[C@@H]1C[NH2+]CCO1)N[C@H]1C=CS(=O)(=O)C1	O=S1(=O)C=C[C@H](N[NH+]2CC([C@@H]3C[NH2+]CCO3)C2)C1	replace	replaced CC=O with [NH+]1[]CC[]C1	null	1.234111	14.051	-0.106256	false
106	Can you make molecule Cc1cc(C)c(NC(=O)CSCCN2CCOCC2)c(C)c1 lower permeability? The output molecule should be similar to the input molecule.	Cc1cc(C)c(NC(=O)CSCCN2CCOCC2)c(C)c1	Cc1cc(C)c(NC(=O)CSc2nnc(CCN3CCOCC3)c(=O)n2N)c(C)c1	insert	inserted c1[]nnc[]n(N)c1=O connected to CC, S	-1.7329	0.39384	110.076	-0.328165	false
104	Can you make molecule C[C@H](c1cccc(F)c1)N1CCN(C(=O)C[C@H]2CCOc3ccccc32)CC1 less like a drug? The output molecule should be similar to the input molecule.	C[C@H](c1cccc(F)c1)N1CCN(C(=O)C[C@H]2CCOc3ccccc32)CC1	C[C@H](c1cccc(F)c1)N1CCN([C@@H]2CC[C@@H](C)N(C(=O)C[C@H]3CCOc4ccccc43)C2)CC1	insert	inserted N1[]C[C@H][]CC[C@H]1C connected to O=CC[C@H]1CCOc2ccccc21, C1CNCCN1	-0.186738	0.684508	97.161	-0.186738	false
206	Can you make molecule NC(=O)c1nc(-c2ccc3c(c2)OCCO3)nc2c1n(Cc1ccccc1)c(=O)n2-c1ccc(F)cc1 more soluble in water and lower permeability? The output molecule should be similar to the input molecule.	NC(=O)c1nc(-c2ccc3c(c2)OCCO3)nc2c1n(Cc1ccccc1)c(=O)n2-c1ccc(F)cc1	NC(=O)c1nc(-c2nnc(-c3ccc4c(c3)OCCO4)n(N)c2=O)nc2c1n(Cc1ccccc1)c(=O)n2-c1ccc(F)cc1	insert	inserted c1[]nnc[]n(N)c1=O connected to O=c1[nH]c2cncnc2[nH]1, c1ccc2c(c1)OCCO2	null	0.481102	110.076	-0.135081	false
202	Can you make molecule COc1ccc(C=CC2=[NH+]CCN2)cc1 less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.	COc1ccc(C=CC2=[NH+]CCN2)cc1	COc1ccc(C=C2CSCC(=CC3=[NH+]CCN3)C2=O)cc1	insert	inserted C1=[]CSCC=[]C1=O connected to C=Cc1ccccc1, C=CC1=[NH+]CCN1	null	0.243846	112.153	0.080408	false
203	Can you make molecule O=S(=O)(c1ccccc1)N1C[C@H]2c3ccccc3CC[NH+]2[C@H]1c1ccccc1 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.	O=S(=O)(c1ccccc1)N1C[C@H]2c3ccccc3CC[NH+]2[C@H]1c1ccccc1	Nc1ccc(O)c(N2C[C@H]3c4ccccc4CC[NH+]3[C@H]2c2ccccc2)c1	replace	replaced O=[SH](=O)c1ccccc1 with Nc1ccc(O)c[*]c1	null	0.293143	-33.051	-0.258045	false
201	Can you make molecule C#CCNC(=O)c1ccccc1NC(=O)[C@H]1SCCc2ccccc21 more soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.	C#CCNC(=O)c1ccccc1NC(=O)[C@H]1SCCc2ccccc21	C#CCN[C@@H](C)C(=O)NOc1ccccc1NC(=O)[C@H]1SCCc2ccccc21	replace	replaced C=O with C[C@H][]C(=O)NO[]	null	0.752848	59.068	-0.349541	true
104	Can you make molecule CC[NH+]1CCC[C@@H]1CN(C)S(=O)(=O)c1cccc(C[NH3+])c1 less like a drug? The output molecule should be similar to the input molecule.	CC[NH+]1CCC[C@@H]1CN(C)S(=O)(=O)c1cccc(C[NH3+])c1	CC[NH+]1CCC[C@@H]1CN(C)ONC(=O)S(=O)(=O)c1cccc(C[NH3+])c1	insert	inserted C[](=O)NO[] connected to O=[SH](=O)c1ccccc1, CN	-0.196776	0.551345	59.024	-0.196776	false
202	Can you make molecule COc1cc(-c2nnc(SCc3cc(C)on3)o2)cc(OC)c1OC less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.	COc1cc(-c2nnc(SCc3cc(C)on3)o2)cc(OC)c1OC	COc1cc(-c2nnc(Sn3cc(Br)c(Cc4cc(C)on4)n3)o2)cc(OC)c1OC	insert	inserted n1[]cc(Br)c[]n1 connected to S, C	null	0.810845	144.959	-0.241704	false
106	Can you make molecule Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCC2)c(C)c1N(C)S(C)(=O)=O lower permeability? The output molecule should be similar to the input molecule.	Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCC2)c(C)c1N(C)S(C)(=O)=O	Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCC2)c(C)c1N(C)n1cc(S(C)(=O)=O)nc1C	insert	inserted Cc1nc[]cn1[] connected to C[SH](=O)=O, CN	0.41212	0.623901	80.09	-0.127475	false
104	Can you make molecule Cc1cccnc1C[C@@H](Cl)c1ccoc1 less like a drug? The output molecule should be similar to the input molecule.	Cc1cccnc1C[C@@H](Cl)c1ccoc1	Cc1cccnc1C[C@@H](Cl)c1ccccc1C=O	replace	replaced c1ccoc1 with c1[*]ccccc1C=O	-0.123142	-0.220979	38.049	-0.123142	false
106	Can you make molecule COC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1 lower permeability? The output molecule should be similar to the input molecule.	COC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1	C[C@@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)C(CO)CO	replace	replaced CO with C[*](CO)CO	-1.0031	0.446019	44.053	-0.044834	true
101	Can you make molecule CC[NH+](C)CCNC(=O)N1CCC(CC(=O)[O-])CC1 more soluble in water? The output molecule should be similar to the input molecule.	CC[NH+](C)CCNC(=O)N1CCC(CC(=O)[O-])CC1	CC[NH+](C)CCNC(=O)N1CCC([C@H](O)C(=O)[O-])CC1	replace	replaced CC(=O)[O-] with O=C([O-])[C@H][*]O	-1.0292	0.369492	15.999	-0.104705	true
104	Can you make molecule CC(C)(C)[NH2+]Cc1ncoc1[C@H]1CCCCO1 less like a drug? The output molecule should be similar to the input molecule.	CC(C)(C)[NH2+]Cc1ncoc1[C@H]1CCCCO1	Cc1noc2nc(-c3ocnc3C[NH2+]C(C)(C)C)nc([C@H]3CCCCO3)c12	insert	inserted c1[]nc[]c2c(C)noc2n1 connected to c1cocn1, C1CCOCC1	-0.123781	-0.007391	133.11	-0.123781	false
204	Can you make molecule CC[C@H](C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] less soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.	CC[C@H](C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	CC[C@H](C)Nc1ccc(C(=O)NNc2cc(C(F)(F)F)ccc2Cl)cc1[N+](=O)[O-]	insert	inserted C[](=O)NNc1cc[]ccc1Cl connected to O=[N+]([O-])c1ccccc1, FC(F)F	null	0.274573	168.583	-0.250057	false
105	Can you make molecule Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1cnc(-c2ccccc2)s1 higher permeability? The output molecule should be similar to the input molecule.	Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1cnc(-c2ccccc2)s1	CC(CCc1cc([N+](=O)[O-])ccc1C)=Nc1cnc(-c2ccccc2)s1	replace	replaced C=O with C=[](C)CC[]	1.4729	0.519863	26.082	-0.250648	false
206	Can you make molecule N#CCOc1ccccc1N1CCCCC1=O more soluble in water and lower permeability? The output molecule should be similar to the input molecule.	N#CCOc1ccccc1N1CCCCC1=O	N#CC1(Oc2ccccc2N2CCCCC2=O)CNC1	replace	replaced CC#N with N#CC1[*]CNC1	null	0.775391	41.053	0.104652	false
102	Can you make molecule C[C@@H](c1ccccc1)N(C)C(=O)Nc1cccc(C[NH+](C)C)c1 less soluble in water? The output molecule should be similar to the input molecule.	C[C@@H](c1ccccc1)N(C)C(=O)Nc1cccc(C[NH+](C)C)c1	C[C@@H](c1ccccc1)N(C)C(=O)Nc1cccc(-c2cc(C[NH+](C)C)c(F)cc2Cl)c1	insert	inserted c1[]cc[]c(F)cc1Cl connected to c1ccccc1, C	2.4595	0.130402	128.533	-0.319836	false
204	Can you make molecule CCc1nn(C)cc1NC(=O)N[C@@H](C)c1cccc(Br)c1 less soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.	CCc1nn(C)cc1NC(=O)N[C@@H](C)c1cccc(Br)c1	CCC1CCC(=NNC(=S)Nc2nn(C)cc2NC(=O)N[C@@H](C)c2cccc(Br)c2)CC1	insert	inserted N[]C(=S)NN=C1CCC[]CC1 connected to Cn1cccn1, CC	null	0.586141	169.253	-0.57774	false
202	Can you make molecule CCN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1cc(F)ccc1OC less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.	CCN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1cc(F)ccc1OC	CCN(CC(=O)N1CCc2ccccc2C1)n1ccs/c1=N/C(=O)S(=O)(=O)c1cc(F)ccc1OC	insert	inserted C[](=O)/N=c1/sccn1[] connected to O=[SH](=O)c1cccc(F)c1, N	null	1.046575	126.14	-0.255067	false
107	Can you make molecule C[C@@H](OC(=O)[C@@H]1C[C@@H]1c1ccc(OC(F)(F)F)cc1)c1ccccn1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.	C[C@@H](OC(=O)[C@@H]1C[C@@H]1c1ccc(OC(F)(F)F)cc1)c1ccccn1	C[C@@H](OC(=O)[C@@H]1C[C@@H]1c1ccc(OC(F)(F)F)cc1)c1ccc(N)c(N)n1	replace	replaced c1ccncc1 with c1[*]ccc(N)c(N)n1	2	0.316637	30.03	0.018539	true
206	Can you make molecule Cc1cc([C@](C)(O)CNC(=O)[C@H]2CCCN2C(=O)CC(C)(C)C)c(C)o1 more soluble in water and lower permeability? The output molecule should be similar to the input molecule.	Cc1cc([C@](C)(O)CNC(=O)[C@H]2CCCN2C(=O)CC(C)(C)C)c(C)o1	Cc1cc(C(=O)NO[C@](C)(O)CNC(=O)[C@H]2CCCN2C(=O)CC(C)(C)C)c(C)o1	insert	inserted C[](=O)NO[] connected to Cc1ccc(C)o1, CC(C)O	null	0.194491	59.024	-0.387062	false
202	Can you make molecule C[C@H](CNC(=O)N1CCN(S(C)(=O)=O)CC1)N1CCOCC1 less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.	C[C@H](CNC(=O)N1CCN(S(C)(=O)=O)CC1)N1CCOCC1	Cc1cc(N2CCN(C(=O)NC[C@@H](C)N3CCOCC3)CC2)nc2nc(S(C)(=O)=O)ccc12	insert	inserted Cc1cc[]nc2nc[]ccc12 connected to C1CNCCN1, C[SH](=O)=O	null	0.512193	142.161	-0.034519	false
203	Can you make molecule CCCCOc1ccccc1NC(=O)c1scnc1C1CC1 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.	CCCCOc1ccccc1NC(=O)c1scnc1C1CC1	CCCCOc1ccccc1NC(=O)c1c(O)nc(C2CC2)[nH]c1=O	replace	replaced c1cscn1 with c1[]c(O)nc[][nH]c1=O	null	0.079302	26.957	-0.097039	false
104	Can you make molecule CC1([C@H]([NH3+])Cc2cccs2)CCCC1 less like a drug? The output molecule should be similar to the input molecule.	CC1([C@H]([NH3+])Cc2cccs2)CCCC1	CC1(NC(=S)NNC(=S)N[C@H]([NH3+])Cc2cccs2)CCCC1	insert	inserted N[]C(=S)NNC(=S)N[] connected to CC1CCCC1, CC[NH3+]	-0.479111	0.153169	148.216	-0.479111	false
206	Can you make molecule O=C(c1cc2ccccc2o1)N(C[C@H]1CCCO1)c1nc2c(F)cccc2s1 more soluble in water and lower permeability? The output molecule should be similar to the input molecule.	O=C(c1cc2ccccc2o1)N(C[C@H]1CCCO1)c1nc2c(F)cccc2s1	O=C(/C=N/Oc1cc2ccccc2o1)N(C[C@H]1CCCO1)c1nc2c(F)cccc2s1	replace	replaced C=O with O=C[]/C=N/O[]	null	0.638878	43.025	-0.16687	false
206	Can you make molecule CCC[NH2+][C@H]1[C@H](S(=O)(=O)C(C)C)CCC1(C)C more soluble in water and lower permeability? The output molecule should be similar to the input molecule.	CCC[NH2+][C@H]1[C@H](S(=O)(=O)C(C)C)CCC1(C)C	CC(C)S(=O)(=O)[C@@H]1CCC(C)(C)[C@H]1[NH2+]CCN1CCC2CN1C2=O	replace	replaced CCC with C[*](=O)N1CC2CCN1CC2	null	1.164779	96.089	-0.133726	false
203	Can you make molecule CC(=O)N[C@H](C)C(=O)Nc1ccc(Sc2nncs2)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(Sc2nncs2)c(Cl)c1	CC(=O)N[C@@H]1NN=C(NNc2ccc(Sc3nncs3)c(Cl)c2)S1	replace	replaced CCC=O with [C@@H]1[]NN=C(N[])S1	null	1.015334	45.07	-0.294475	false
202	Can you make molecule O=C(NC[C@@H]1CCC[NH+](Cc2ccccc2F)C1)c1nc[nH]n1 less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.	O=C(NC[C@@H]1CCC[NH+](Cc2ccccc2F)C1)c1nc[nH]n1	Cc1cc2nc(C[NH+]3CCC[C@@H](CNC(=O)c4nc[nH]n4)C3)sc2cc1C	replace	replaced Fc1ccccc1 with Cc1cc2nc[*]sc2cc1C	null	0.08267	67.141	-0.118594	false

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MEGA: A Large-Scale Molecular Editing Dataset for Guided-Action Optimization

Large-scale molecular editing dataset with 522K examples for training models to modify molecular structures based on natural language instructions.

Paper: MEGA: A Large-Scale Molecular Editing Dataset for Guided-Action Optimization Official Repository: https://github.com/nfsrules/MEGA-moledit

Usage

from datasets import load_dataset

# Load dataset
dataset = load_dataset("nfsrulesFR/mega-moledit-522K")

# Access splits
# Positive examples (successful edits)
train_data = dataset["train"]
val_data = dataset["validation"]
# Negative examples (unsuccessful edits)
train_neg_data = dataset["train_neg"]
val_neg_data = dataset["validation_neg"]

# Example
example = train_data[0]
print(f"Prompt: {example['prompt']}")
print(f"Input: {example['input_smiles']}")
print(f"Output: {example['output_smiles']}")

Supported Tasks

Task ID	Description
101	Increase water solubility
102	Decrease water solubility
103	Increase drug-likeness
104	Decrease drug-likeness
105	Increase permeability
106	Decrease permeability
107	Increase hydrogen bond acceptors
108	Increase hydrogen bond donors
201	Increase solubility + HBA
202	Decrease solubility + increase HBA
203	Increase solubility + HBD
204	Decrease solubility + increase HBD
205	Increase solubility + permeability
206	Increase solubility + decrease permeability

Dataset Structure

Each example contains:

task_id: Task identifier
prompt: Natural language instruction
input_smiles: Input molecule
output_smiles: Target molecule
action_type: Edit operation type
edit: Specific edit applied
target_delta: Change in target property
SA_delta: Change in Synthetic Accessibility
MW_delta: Change in Molecular Weight
QED_delta: Change in Drug-likeness
murcko_scaffold_retained: Scaffold preservation flag

Splits: train (469K), validation (52K), train_neg (469K), validation_neg (52K)

Trained Models

Llama 3 8B-based models for molecular optimization:

MEGA-SFT: nfsrulesFR/mega-sft - Supervised fine-tuning model
MEGA-GRPO: nfsrulesFR/mega-grpo - Tanimoto-GRPO optimized model

Citation

@article{
  fernandezillouz2025mega,
  title={MEGA: A Large-Scale Molecular Editing Dataset for Guided-Action Optimization},
  author={Nelson Fernandez and Maxime Illouz and Luis Pinto and Entao Yang and Habiboulaye Amadou Boubacar},
  journal={Under review at International Conference on Learning Representations},
  year={2025},
  url={https://openreview.net/pdf?id=MaS7e2EVFm}
}

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Size of downloaded dataset files:

101 MB

Size of the auto-converted Parquet files:

101 MB

Number of rows:

1,044,116