[
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)[C@@H](C)NC(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O to increase its human intestinal adsorption ability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)[C@@H](C)NC(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.3,
"mutagenicity": 0.7,
"plogp": -2.3,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H]1O[C@@H](n2c([N+](=O)[O-])nc3c(=O)[nH]c(N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H]1O[C@@H](n2c([N+](=O)[O-])nc3c(=O)[nH]c(N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.64,
"mutagenicity": 0.9,
"plogp": -3.72,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O to increase its human intestinal adsorption ability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O",
"source_props": {
"hia": 0.1,
"mutagenicity": 0.51,
"plogp": -4.26,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 to increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1",
"source_props": {
"hia": 0.29,
"mutagenicity": 0.57,
"plogp": -3.73,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](OC(=O)c4ccc(OC(C)=O)cc4)[C@@H]4O[C@]4(COC(C)=O)[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its intestinal adsorption value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](OC(=O)c4ccc(OC(C)=O)cc4)[C@@H]4O[C@]4(COC(C)=O)[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.53,
"mutagenicity": 0.53,
"plogp": -3.42,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule CC(=O)O[C@@H]1NC(=C([N+](=O)[O-])[N+](=O)[O-])N[C@H]1OC(C)=O to increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)O[C@@H]1NC(=C([N+](=O)[O-])[N+](=O)[O-])N[C@H]1OC(C)=O",
"source_props": {
"hia": 0.59,
"mutagenicity": 0.84,
"plogp": -4.3,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule [N-]=[N+]=NCCOCCOCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O to increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "[N-]=[N+]=NCCOCCOCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O",
"source_props": {
"hia": 0.11,
"mutagenicity": 0.87,
"plogp": -4.04,
"qed": 0.15
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1Oc1ccccc1[N+](=O)[O-] to increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1Oc1ccccc1[N+](=O)[O-]",
"source_props": {
"hia": 0.66,
"mutagenicity": 0.55,
"plogp": -2.9,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule O[C@@H]1CO[C@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O[C@@H]1CO[C@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O",
"source_props": {
"hia": 0.66,
"mutagenicity": 0.59,
"plogp": -3.54,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O to increase its intestinal adsorption value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O",
"source_props": {
"hia": 0.61,
"mutagenicity": 0.53,
"plogp": -4.06,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1[C@H](OC(=O)c2ccccc2O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1[C@H](OC(=O)c2ccccc2O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O",
"source_props": {
"hia": 0.34,
"mutagenicity": 0.64,
"plogp": -2.28,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H]1O[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O to increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H]1O[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.39,
"mutagenicity": 0.86,
"plogp": -2.55,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@H]1O[C@@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@H]1O[C@@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.5,
"mutagenicity": 0.8,
"plogp": -2.92,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)OC(C)=O to increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)OC(C)=O",
"source_props": {
"hia": 0.45,
"mutagenicity": 0.62,
"plogp": -2.54,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N(C)C(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its intestinal adsorption value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N(C)C(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.33,
"mutagenicity": 0.54,
"plogp": -2.97,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule CN(C)CCNc1c(NC[C@H](O)CN2CCOCC2)c(=O)c1=O to increase its intestinal adsorption value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)CCNc1c(NC[C@H](O)CN2CCOCC2)c(=O)c1=O",
"source_props": {
"hia": 0.56,
"mutagenicity": 0.56,
"plogp": -2.66,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CN(CN1CCOCC1)C(=O)N(C[C@@H](N(C)CN1CCOCC1)N(C=O)CN1CCOCC1)CN1CCOCC1 to increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(CN1CCOCC1)C(=O)N(C[C@@H](N(C)CN1CCOCC1)N(C=O)CN1CCOCC1)CN1CCOCC1",
"source_props": {
"hia": 0.49,
"mutagenicity": 0.64,
"plogp": -4.08,
"qed": 0.19
}
}
},
{
"instruction": "Modify the molecule CC(=O)OCN[N+](C)=O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OCN[N+](C)=O",
"source_props": {
"hia": 0.55,
"mutagenicity": 0.96,
"plogp": -2.58,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O to increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
"source_props": {
"hia": 0.09,
"mutagenicity": 0.63,
"plogp": -4.5,
"qed": 0.15
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N)[C@H](OC(C)=O)[C@H]1OC(C)=O to increase its human intestinal adsorption ability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N)[C@H](OC(C)=O)[C@H]1OC(C)=O",
"source_props": {
"hia": 0.55,
"mutagenicity": 0.6,
"plogp": -3.15,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@@H](O)[C@@H](CO)O[C@H]1O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@@H](O)[C@@H](CO)O[C@H]1O",
"source_props": {
"hia": 0.48,
"mutagenicity": 0.76,
"plogp": -4.7,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule CNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O)NC(=O)OCc1ccccc1 to increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O)NC(=O)OCc1ccccc1",
"source_props": {
"hia": 0.24,
"mutagenicity": 0.63,
"plogp": -3.84,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule CO[C@@H]1O[C@@H](CN=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@@H]1O[C@@H](CN=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O",
"source_props": {
"hia": 0.52,
"mutagenicity": 0.99,
"plogp": -3.66,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 to increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1",
"source_props": {
"hia": 0.56,
"mutagenicity": 0.53,
"plogp": -3.0,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(N)=O to increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(N)=O",
"source_props": {
"hia": 0.59,
"mutagenicity": 0.53,
"plogp": -3.27,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC1=O to increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC1=O",
"source_props": {
"hia": 0.62,
"mutagenicity": 0.62,
"plogp": -2.26,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule CCCSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O",
"source_props": {
"hia": 0.25,
"mutagenicity": 0.62,
"plogp": -2.33,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)ccc12 to increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)ccc12",
"source_props": {
"hia": 0.16,
"mutagenicity": 0.65,
"plogp": -2.7,
"qed": 0.08
}
}
},
{
"instruction": "Modify the molecule COc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O to increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O",
"source_props": {
"hia": 0.22,
"mutagenicity": 0.67,
"plogp": -2.12,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H]1CCC(=O)N1)C(=O)OC to increase its intestinal adsorption value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H]1CCC(=O)N1)C(=O)OC",
"source_props": {
"hia": 0.54,
"mutagenicity": 0.52,
"plogp": -3.04,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule O=S1(=O)CC[C@@H](S(=O)(=O)NCCN2CCN[C@@H]2O)C1 to increase its intestinal adsorption value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=S1(=O)CC[C@@H](S(=O)(=O)NCCN2CCN[C@@H]2O)C1",
"source_props": {
"hia": 0.33,
"mutagenicity": 0.66,
"plogp": -4.55,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1[C@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1[C@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.26,
"mutagenicity": 0.58,
"plogp": -2.93,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule O=S(=O)(O)CCN1CCCN(CCS(=O)(=O)O)CC1 to increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=S(=O)(O)CCN1CCCN(CCS(=O)(=O)O)CC1",
"source_props": {
"hia": 0.09,
"mutagenicity": 0.51,
"plogp": -5.07,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCC(=O)ON1C(=O)CCC1=O to increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCC(=O)ON1C(=O)CCC1=O",
"source_props": {
"hia": 0.34,
"mutagenicity": 0.76,
"plogp": -2.77,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C=O)CC(=O)O to increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C=O)CC(=O)O",
"source_props": {
"hia": 0.01,
"mutagenicity": 0.59,
"plogp": -4.4,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule [N-]=[N+]=NCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O to increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "[N-]=[N+]=NCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
"source_props": {
"hia": 0.09,
"mutagenicity": 0.85,
"plogp": -4.04,
"qed": 0.15
}
}
},
{
"instruction": "Modify the molecule COc1c(OC(C)=O)cc2c(c1OC(C)=O)[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC2=O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1c(OC(C)=O)cc2c(c1OC(C)=O)[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC2=O",
"source_props": {
"hia": 0.46,
"mutagenicity": 0.6,
"plogp": -2.34,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c(=O)c2nc(Br)n([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1 to increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c(=O)c2nc(Br)n([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1",
"source_props": {
"hia": 0.45,
"mutagenicity": 0.58,
"plogp": -4.24,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)CNC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O to increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)CNC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O",
"source_props": {
"hia": 0.18,
"mutagenicity": 0.55,
"plogp": -3.32,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 to increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12",
"source_props": {
"hia": 0.23,
"mutagenicity": 0.61,
"plogp": -2.44,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 to increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c(-c3ccc(O)cc3)coc2c1",
"source_props": {
"hia": 0.42,
"mutagenicity": 0.6,
"plogp": -2.2,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1[C@H](OC(=O)c2ccc(O)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1[C@H](OC(=O)c2ccc(O)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.21,
"mutagenicity": 0.64,
"plogp": -2.24,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule O=S1(=O)NCCCN1 to increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=S1(=O)NCCCN1",
"source_props": {
"hia": 0.61,
"mutagenicity": 0.91,
"plogp": -3.3,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule O=C(NC/C=C/c1cn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]c1=O)C(F)(F)F to increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NC/C=C/c1cn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]c1=O)C(F)(F)F",
"source_props": {
"hia": 0.45,
"mutagenicity": 0.76,
"plogp": -4.17,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3c2=O)cc1 to increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3c2=O)cc1",
"source_props": {
"hia": 0.11,
"mutagenicity": 0.52,
"plogp": -3.93,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule CC(=O)NC1=CCN([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)C(OC(C)=O)=N1 to increase its intestinal adsorption value, decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)NC1=CCN([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)C(OC(C)=O)=N1",
"source_props": {
"hia": 0.45,
"mutagenicity": 0.51,
"plogp": -3.61,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O to increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O",
"source_props": {
"hia": 0.43,
"mutagenicity": 0.53,
"plogp": -2.41,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c(=O)c2nc(Br)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 to increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c(=O)c2nc(Br)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"source_props": {
"hia": 0.44,
"mutagenicity": 0.52,
"plogp": -4.24,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1[C@H](Oc2ccc(C=O)cc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1[C@H](Oc2ccc(C=O)cc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.19,
"mutagenicity": 0.71,
"plogp": -2.06,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule CO[C@@]1(COC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O to increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@@]1(COC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.67,
"mutagenicity": 0.59,
"plogp": -3.06,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule NCCCC[C@H]1NC(=O)[C@@H](CCCCN)NC1=O to increase its intestinal adsorption value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCCCC[C@H]1NC(=O)[C@@H](CCCCN)NC1=O",
"source_props": {
"hia": 0.51,
"mutagenicity": 0.55,
"plogp": -2.26,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O to increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O",
"source_props": {
"hia": 0.02,
"mutagenicity": 0.51,
"plogp": -2.45,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O to increase its intestinal adsorption value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O",
"source_props": {
"hia": 0.31,
"mutagenicity": 0.7,
"plogp": -3.0,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccccc4O)oc4cc(O)cc(O)c4c3=O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O to increase its human intestinal adsorption ability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccccc4O)oc4cc(O)cc(O)c4c3=O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O",
"source_props": {
"hia": 0.13,
"mutagenicity": 0.54,
"plogp": -4.52,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule O=C1c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21 to increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21",
"source_props": {
"hia": 0.37,
"mutagenicity": 0.76,
"plogp": -3.51,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c12 to increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c12",
"source_props": {
"hia": 0.38,
"mutagenicity": 0.59,
"plogp": -2.89,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 to increase its human intestinal adsorption ability value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12",
"source_props": {
"hia": 0.2,
"mutagenicity": 0.57,
"plogp": -3.46,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule O=C1N[C@@H](N2CCNC2=O)[C@@H](N2CCNC2=O)N1 to increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1N[C@@H](N2CCNC2=O)[C@@H](N2CCNC2=O)N1",
"source_props": {
"hia": 0.38,
"mutagenicity": 0.81,
"plogp": -4.16,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule O=C(O)c1cc(O)c2c(c1)C(=O)c1c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c1C2=O to increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)c1cc(O)c2c(c1)C(=O)c1c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c1C2=O",
"source_props": {
"hia": 0.23,
"mutagenicity": 0.77,
"plogp": -3.3,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C=O)CC(=O)O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C=O)CC(=O)O",
"source_props": {
"hia": 0.01,
"mutagenicity": 0.58,
"plogp": -4.4,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule Nc1ccn([C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H]2O)c(=O)n1 to increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ccn([C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H]2O)c(=O)n1",
"source_props": {
"hia": 0.48,
"mutagenicity": 0.51,
"plogp": -4.32,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@]1(Oc2ccc([N+](=O)[O-])cc2)C[C@H](O)[C@H](NC(C)=O)[C@H]([C@@H](O)[C@H](O)CO)O1 to increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@]1(Oc2ccc([N+](=O)[O-])cc2)C[C@H](O)[C@H](NC(C)=O)[C@H]([C@@H](O)[C@H](O)CO)O1",
"source_props": {
"hia": 0.61,
"mutagenicity": 0.78,
"plogp": -4.13,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule CC(=O)Oc1ccc(-c2coc3cc(O[C@H]4O[C@@H](CO[C@@H]5OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)cc(OC(C)=O)c3c2=O)cc1 to increase its intestinal adsorption value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)Oc1ccc(-c2coc3cc(O[C@H]4O[C@@H](CO[C@@H]5OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)cc(OC(C)=O)c3c2=O)cc1",
"source_props": {
"hia": 0.33,
"mutagenicity": 0.6,
"plogp": -2.57,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule O=C(/C=C/c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@@](O)(CO)[C@H]2O)cc1)c1ccc(O)cc1O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(/C=C/c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@@](O)(CO)[C@H]2O)cc1)c1ccc(O)cc1O",
"source_props": {
"hia": 0.15,
"mutagenicity": 0.58,
"plogp": -4.24,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O",
"source_props": {
"hia": 0.65,
"mutagenicity": 0.51,
"plogp": -2.48,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule O=C(CCN1C(=O)C=CC1=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O to increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CCN1C(=O)C=CC1=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O",
"source_props": {
"hia": 0.54,
"mutagenicity": 0.85,
"plogp": -3.67,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@](O)(CO)[C@H]3O)cc(O)c12 to increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@](O)(CO)[C@H]3O)cc(O)c12",
"source_props": {
"hia": 0.14,
"mutagenicity": 0.63,
"plogp": -4.79,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule COC[C@](C)(CNC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] to increase its intestinal adsorption value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC[C@](C)(CNC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]",
"source_props": {
"hia": 0.67,
"mutagenicity": 0.58,
"plogp": -4.13,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1[C@H](OC2=C[C@@H]3OC(=O)C=C(C)[C@@H]3C=C2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1[C@H](OC2=C[C@@H]3OC(=O)C=C(C)[C@@H]3C=C2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.57,
"mutagenicity": 0.6,
"plogp": -3.13,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCNC(=O)c2ccccn2)[C@@H](O)[C@H]1O to increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCNC(=O)c2ccccn2)[C@@H](O)[C@H]1O",
"source_props": {
"hia": 0.64,
"mutagenicity": 0.55,
"plogp": -3.45,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] to increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]",
"source_props": {
"hia": 0.54,
"mutagenicity": 0.96,
"plogp": -2.18,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c(O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O to increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c(O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"source_props": {
"hia": 0.56,
"mutagenicity": 0.6,
"plogp": -4.33,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@@H]1O to increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@@H]1O",
"source_props": {
"hia": 0.57,
"mutagenicity": 0.54,
"plogp": -4.06,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule CC(=O)Nc1c([N+](=O)[O-])ncn1[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O to increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)Nc1c([N+](=O)[O-])ncn1[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O",
"source_props": {
"hia": 0.61,
"mutagenicity": 0.9,
"plogp": -2.59,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule Cc1nc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cs1 to increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cs1",
"source_props": {
"hia": 0.61,
"mutagenicity": 0.54,
"plogp": -2.22,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\\COC(=O)/C=C/c2ccccc2)[C@H]1CC(=O)OCCc1ccc(O)cc1 to increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\\COC(=O)/C=C/c2ccccc2)[C@H]1CC(=O)OCCc1ccc(O)cc1",
"source_props": {
"hia": 0.65,
"mutagenicity": 0.58,
"plogp": -2.95,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule O=C(Cn1c[n+](N[N+](=O)[O-])cn1)Nc1nncs1 to increase its human intestinal adsorption ability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(Cn1c[n+](N[N+](=O)[O-])cn1)Nc1nncs1",
"source_props": {
"hia": 0.54,
"mutagenicity": 0.93,
"plogp": -3.4,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule O=C(C[n+]1nc(-c2n[n+](CC(=O)c3ccccc3)c3n2CCCCC3)n2c1CCCCC2)c1ccccc1 to increase its human intestinal adsorption ability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(C[n+]1nc(-c2n[n+](CC(=O)c3ccccc3)c3n2CCCCC3)n2c1CCCCC2)c1ccccc1",
"source_props": {
"hia": 0.64,
"mutagenicity": 0.51,
"plogp": -3.07,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OC(=O)c1ccc(O)cc1 to increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OC(=O)c1ccc(O)cc1",
"source_props": {
"hia": 0.19,
"mutagenicity": 0.64,
"plogp": -2.24,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c21 to increase its human intestinal adsorption ability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c21",
"source_props": {
"hia": 0.32,
"mutagenicity": 0.56,
"plogp": -3.04,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule C=C(C)C(=O)N[C@H]1[C@@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C(C)C(=O)N[C@H]1[C@@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.31,
"mutagenicity": 0.64,
"plogp": -2.8,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O to increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
"source_props": {
"hia": 0.07,
"mutagenicity": 0.52,
"plogp": -4.47,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12 to increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12",
"source_props": {
"hia": 0.29,
"mutagenicity": 0.67,
"plogp": -2.76,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule NCC(CN)OS(=O)(=O)O to increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCC(CN)OS(=O)(=O)O",
"source_props": {
"hia": 0.59,
"mutagenicity": 0.69,
"plogp": -2.93,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its intestinal adsorption value, decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.46,
"mutagenicity": 0.59,
"plogp": -2.29,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=C\\[N+](=O)[O-])OC(C)=O to increase its human intestinal adsorption ability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=C\\[N+](=O)[O-])OC(C)=O",
"source_props": {
"hia": 0.55,
"mutagenicity": 0.68,
"plogp": -2.6,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C=O)CCCNC(=N)N to increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C=O)CCCNC(=N)N",
"source_props": {
"hia": 0.04,
"mutagenicity": 0.81,
"plogp": -2.12,
"qed": 0.1
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]cnc2c1nc(N1CCN(CCO)CC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]cnc2c1nc(N1CCN(CCO)CC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O",
"source_props": {
"hia": 0.43,
"mutagenicity": 0.58,
"plogp": -4.88,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule NC(N)=NCCSC[C@H](CS)C(=O)O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(N)=NCCSC[C@H](CS)C(=O)O",
"source_props": {
"hia": 0.47,
"mutagenicity": 0.55,
"plogp": -2.39,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O to increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O",
"source_props": {
"hia": 0.15,
"mutagenicity": 0.95,
"plogp": -3.19,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc(C(=O)O)cc1 to increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc(C(=O)O)cc1",
"source_props": {
"hia": 0.04,
"mutagenicity": 0.58,
"plogp": -2.02,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O",
"source_props": {
"hia": 0.29,
"mutagenicity": 0.57,
"plogp": -2.6,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule COc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O to increase its human intestinal adsorption ability value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O",
"source_props": {
"hia": 0.22,
"mutagenicity": 0.69,
"plogp": -2.12,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@H](O)[C@@H]1O)C(C)C to increase its human intestinal adsorption ability value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@H](O)[C@@H]1O)C(C)C",
"source_props": {
"hia": 0.58,
"mutagenicity": 0.52,
"plogp": -2.65,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@H](O)[C@@H]1O to increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@H](O)[C@@H]1O",
"source_props": {
"hia": 0.3,
"mutagenicity": 0.57,
"plogp": -2.0,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O",
"source_props": {
"hia": 0.45,
"mutagenicity": 0.83,
"plogp": -2.32,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)[C@@H](C)NC(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O to increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)[C@@H](C)NC(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.3,
"mutagenicity": 0.7,
"plogp": -2.3,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H]1O[C@@H](n2c([N+](=O)[O-])nc3c(=O)[nH]c(N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O to increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H]1O[C@@H](n2c([N+](=O)[O-])nc3c(=O)[nH]c(N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.64,
"mutagenicity": 0.9,
"plogp": -3.72,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O",
"source_props": {
"hia": 0.1,
"mutagenicity": 0.51,
"plogp": -4.26,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 to increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1",
"source_props": {
"hia": 0.29,
"mutagenicity": 0.57,
"plogp": -3.73,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](OC(=O)c4ccc(OC(C)=O)cc4)[C@@H]4O[C@]4(COC(C)=O)[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](OC(=O)c4ccc(OC(C)=O)cc4)[C@@H]4O[C@]4(COC(C)=O)[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.53,
"mutagenicity": 0.53,
"plogp": -3.42,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule CC(=O)O[C@@H]1NC(=C([N+](=O)[O-])[N+](=O)[O-])N[C@H]1OC(C)=O to increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)O[C@@H]1NC(=C([N+](=O)[O-])[N+](=O)[O-])N[C@H]1OC(C)=O",
"source_props": {
"hia": 0.59,
"mutagenicity": 0.84,
"plogp": -4.3,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule [N-]=[N+]=NCCOCCOCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O to increase its intestinal adsorption value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "[N-]=[N+]=NCCOCCOCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O",
"source_props": {
"hia": 0.11,
"mutagenicity": 0.87,
"plogp": -4.04,
"qed": 0.15
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1Oc1ccccc1[N+](=O)[O-] to increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1Oc1ccccc1[N+](=O)[O-]",
"source_props": {
"hia": 0.66,
"mutagenicity": 0.55,
"plogp": -2.9,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule O[C@@H]1CO[C@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O to increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O[C@@H]1CO[C@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O",
"source_props": {
"hia": 0.66,
"mutagenicity": 0.59,
"plogp": -3.54,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O to increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O",
"source_props": {
"hia": 0.61,
"mutagenicity": 0.53,
"plogp": -4.06,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1[C@H](OC(=O)c2ccccc2O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O to increase its intestinal adsorption value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1[C@H](OC(=O)c2ccccc2O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O",
"source_props": {
"hia": 0.34,
"mutagenicity": 0.64,
"plogp": -2.28,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H]1O[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O to increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H]1O[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.39,
"mutagenicity": 0.86,
"plogp": -2.55,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@H]1O[C@@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@H]1O[C@@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.5,
"mutagenicity": 0.8,
"plogp": -2.92,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)OC(C)=O to increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)OC(C)=O",
"source_props": {
"hia": 0.45,
"mutagenicity": 0.62,
"plogp": -2.54,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N(C)C(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N(C)C(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.33,
"mutagenicity": 0.54,
"plogp": -2.97,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule CN(C)CCNc1c(NC[C@H](O)CN2CCOCC2)c(=O)c1=O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)CCNc1c(NC[C@H](O)CN2CCOCC2)c(=O)c1=O",
"source_props": {
"hia": 0.56,
"mutagenicity": 0.56,
"plogp": -2.66,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CN(CN1CCOCC1)C(=O)N(C[C@@H](N(C)CN1CCOCC1)N(C=O)CN1CCOCC1)CN1CCOCC1 to increase its intestinal adsorption value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(CN1CCOCC1)C(=O)N(C[C@@H](N(C)CN1CCOCC1)N(C=O)CN1CCOCC1)CN1CCOCC1",
"source_props": {
"hia": 0.49,
"mutagenicity": 0.64,
"plogp": -4.08,
"qed": 0.19
}
}
},
{
"instruction": "Modify the molecule CC(=O)OCN[N+](C)=O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OCN[N+](C)=O",
"source_props": {
"hia": 0.55,
"mutagenicity": 0.96,
"plogp": -2.58,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O to increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
"source_props": {
"hia": 0.09,
"mutagenicity": 0.63,
"plogp": -4.5,
"qed": 0.15
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N)[C@H](OC(C)=O)[C@H]1OC(C)=O to increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N)[C@H](OC(C)=O)[C@H]1OC(C)=O",
"source_props": {
"hia": 0.55,
"mutagenicity": 0.6,
"plogp": -3.15,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@@H](O)[C@@H](CO)O[C@H]1O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@@H](O)[C@@H](CO)O[C@H]1O",
"source_props": {
"hia": 0.48,
"mutagenicity": 0.76,
"plogp": -4.7,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule CNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O)NC(=O)OCc1ccccc1 to increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O)NC(=O)OCc1ccccc1",
"source_props": {
"hia": 0.24,
"mutagenicity": 0.63,
"plogp": -3.84,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule CO[C@@H]1O[C@@H](CN=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O to increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@@H]1O[C@@H](CN=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O",
"source_props": {
"hia": 0.52,
"mutagenicity": 0.99,
"plogp": -3.66,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 to increase its human intestinal adsorption ability value, decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1",
"source_props": {
"hia": 0.56,
"mutagenicity": 0.53,
"plogp": -3.0,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(N)=O to increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(N)=O",
"source_props": {
"hia": 0.59,
"mutagenicity": 0.53,
"plogp": -3.27,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC1=O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC1=O",
"source_props": {
"hia": 0.62,
"mutagenicity": 0.62,
"plogp": -2.26,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule CCCSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O",
"source_props": {
"hia": 0.25,
"mutagenicity": 0.62,
"plogp": -2.33,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)ccc12 to increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)ccc12",
"source_props": {
"hia": 0.16,
"mutagenicity": 0.65,
"plogp": -2.7,
"qed": 0.08
}
}
},
{
"instruction": "Modify the molecule COc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O to increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O",
"source_props": {
"hia": 0.22,
"mutagenicity": 0.67,
"plogp": -2.12,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H]1CCC(=O)N1)C(=O)OC to increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H]1CCC(=O)N1)C(=O)OC",
"source_props": {
"hia": 0.54,
"mutagenicity": 0.52,
"plogp": -3.04,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule O=S1(=O)CC[C@@H](S(=O)(=O)NCCN2CCN[C@@H]2O)C1 to increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=S1(=O)CC[C@@H](S(=O)(=O)NCCN2CCN[C@@H]2O)C1",
"source_props": {
"hia": 0.33,
"mutagenicity": 0.66,
"plogp": -4.55,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1[C@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1[C@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.26,
"mutagenicity": 0.58,
"plogp": -2.93,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule O=S(=O)(O)CCN1CCCN(CCS(=O)(=O)O)CC1 to increase its human intestinal adsorption ability value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=S(=O)(O)CCN1CCCN(CCS(=O)(=O)O)CC1",
"source_props": {
"hia": 0.09,
"mutagenicity": 0.51,
"plogp": -5.07,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCC(=O)ON1C(=O)CCC1=O to increase its human intestinal adsorption ability value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCC(=O)ON1C(=O)CCC1=O",
"source_props": {
"hia": 0.34,
"mutagenicity": 0.76,
"plogp": -2.77,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C=O)CC(=O)O to increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C=O)CC(=O)O",
"source_props": {
"hia": 0.01,
"mutagenicity": 0.59,
"plogp": -4.4,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule [N-]=[N+]=NCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "[N-]=[N+]=NCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
"source_props": {
"hia": 0.09,
"mutagenicity": 0.85,
"plogp": -4.04,
"qed": 0.15
}
}
},
{
"instruction": "Modify the molecule COc1c(OC(C)=O)cc2c(c1OC(C)=O)[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC2=O to increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1c(OC(C)=O)cc2c(c1OC(C)=O)[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC2=O",
"source_props": {
"hia": 0.46,
"mutagenicity": 0.6,
"plogp": -2.34,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c(=O)c2nc(Br)n([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1 to increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c(=O)c2nc(Br)n([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1",
"source_props": {
"hia": 0.45,
"mutagenicity": 0.58,
"plogp": -4.24,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)CNC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O to increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)CNC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O",
"source_props": {
"hia": 0.18,
"mutagenicity": 0.55,
"plogp": -3.32,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 to increase its intestinal adsorption value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12",
"source_props": {
"hia": 0.23,
"mutagenicity": 0.61,
"plogp": -2.44,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 to increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c(-c3ccc(O)cc3)coc2c1",
"source_props": {
"hia": 0.42,
"mutagenicity": 0.6,
"plogp": -2.2,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1[C@H](OC(=O)c2ccc(O)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1[C@H](OC(=O)c2ccc(O)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.21,
"mutagenicity": 0.64,
"plogp": -2.24,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule O=S1(=O)NCCCN1 to increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=S1(=O)NCCCN1",
"source_props": {
"hia": 0.61,
"mutagenicity": 0.91,
"plogp": -3.3,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule O=C(NC/C=C/c1cn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]c1=O)C(F)(F)F to increase its intestinal adsorption value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NC/C=C/c1cn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]c1=O)C(F)(F)F",
"source_props": {
"hia": 0.45,
"mutagenicity": 0.76,
"plogp": -4.17,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3c2=O)cc1 to increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3c2=O)cc1",
"source_props": {
"hia": 0.11,
"mutagenicity": 0.52,
"plogp": -3.93,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule CC(=O)NC1=CCN([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)C(OC(C)=O)=N1 to increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)NC1=CCN([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)C(OC(C)=O)=N1",
"source_props": {
"hia": 0.45,
"mutagenicity": 0.51,
"plogp": -3.61,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O to increase its intestinal adsorption value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O",
"source_props": {
"hia": 0.43,
"mutagenicity": 0.53,
"plogp": -2.41,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c(=O)c2nc(Br)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 to increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c(=O)c2nc(Br)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"source_props": {
"hia": 0.44,
"mutagenicity": 0.52,
"plogp": -4.24,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1[C@H](Oc2ccc(C=O)cc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O to increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1[C@H](Oc2ccc(C=O)cc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.19,
"mutagenicity": 0.71,
"plogp": -2.06,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule CO[C@@]1(COC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@@]1(COC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.67,
"mutagenicity": 0.59,
"plogp": -3.06,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule NCCCC[C@H]1NC(=O)[C@@H](CCCCN)NC1=O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCCCC[C@H]1NC(=O)[C@@H](CCCCN)NC1=O",
"source_props": {
"hia": 0.51,
"mutagenicity": 0.55,
"plogp": -2.26,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O to increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O",
"source_props": {
"hia": 0.02,
"mutagenicity": 0.51,
"plogp": -2.45,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O",
"source_props": {
"hia": 0.31,
"mutagenicity": 0.7,
"plogp": -3.0,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccccc4O)oc4cc(O)cc(O)c4c3=O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccccc4O)oc4cc(O)cc(O)c4c3=O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O",
"source_props": {
"hia": 0.13,
"mutagenicity": 0.54,
"plogp": -4.52,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule O=C1c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21 to increase its intestinal adsorption value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21",
"source_props": {
"hia": 0.37,
"mutagenicity": 0.76,
"plogp": -3.51,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c12 to increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c12",
"source_props": {
"hia": 0.38,
"mutagenicity": 0.59,
"plogp": -2.89,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 to increase its intestinal adsorption value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12",
"source_props": {
"hia": 0.2,
"mutagenicity": 0.57,
"plogp": -3.46,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule O=C1N[C@@H](N2CCNC2=O)[C@@H](N2CCNC2=O)N1 to increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1N[C@@H](N2CCNC2=O)[C@@H](N2CCNC2=O)N1",
"source_props": {
"hia": 0.38,
"mutagenicity": 0.81,
"plogp": -4.16,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule O=C(O)c1cc(O)c2c(c1)C(=O)c1c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c1C2=O to increase its intestinal adsorption value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)c1cc(O)c2c(c1)C(=O)c1c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c1C2=O",
"source_props": {
"hia": 0.23,
"mutagenicity": 0.77,
"plogp": -3.3,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C=O)CC(=O)O to increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C=O)CC(=O)O",
"source_props": {
"hia": 0.01,
"mutagenicity": 0.58,
"plogp": -4.4,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule Nc1ccn([C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H]2O)c(=O)n1 to increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ccn([C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H]2O)c(=O)n1",
"source_props": {
"hia": 0.48,
"mutagenicity": 0.51,
"plogp": -4.32,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@]1(Oc2ccc([N+](=O)[O-])cc2)C[C@H](O)[C@H](NC(C)=O)[C@H]([C@@H](O)[C@H](O)CO)O1 to increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@]1(Oc2ccc([N+](=O)[O-])cc2)C[C@H](O)[C@H](NC(C)=O)[C@H]([C@@H](O)[C@H](O)CO)O1",
"source_props": {
"hia": 0.61,
"mutagenicity": 0.78,
"plogp": -4.13,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule CC(=O)Oc1ccc(-c2coc3cc(O[C@H]4O[C@@H](CO[C@@H]5OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)cc(OC(C)=O)c3c2=O)cc1 to increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)Oc1ccc(-c2coc3cc(O[C@H]4O[C@@H](CO[C@@H]5OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)cc(OC(C)=O)c3c2=O)cc1",
"source_props": {
"hia": 0.33,
"mutagenicity": 0.6,
"plogp": -2.57,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule O=C(/C=C/c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@@](O)(CO)[C@H]2O)cc1)c1ccc(O)cc1O to increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(/C=C/c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@@](O)(CO)[C@H]2O)cc1)c1ccc(O)cc1O",
"source_props": {
"hia": 0.15,
"mutagenicity": 0.58,
"plogp": -4.24,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O to increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O",
"source_props": {
"hia": 0.65,
"mutagenicity": 0.51,
"plogp": -2.48,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule O=C(CCN1C(=O)C=CC1=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O to increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CCN1C(=O)C=CC1=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O",
"source_props": {
"hia": 0.54,
"mutagenicity": 0.85,
"plogp": -3.67,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@](O)(CO)[C@H]3O)cc(O)c12 to increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@](O)(CO)[C@H]3O)cc(O)c12",
"source_props": {
"hia": 0.14,
"mutagenicity": 0.63,
"plogp": -4.79,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule COC[C@](C)(CNC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] to increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC[C@](C)(CNC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]",
"source_props": {
"hia": 0.67,
"mutagenicity": 0.58,
"plogp": -4.13,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1[C@H](OC2=C[C@@H]3OC(=O)C=C(C)[C@@H]3C=C2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1[C@H](OC2=C[C@@H]3OC(=O)C=C(C)[C@@H]3C=C2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.57,
"mutagenicity": 0.6,
"plogp": -3.13,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCNC(=O)c2ccccn2)[C@@H](O)[C@H]1O to increase its intestinal adsorption value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCNC(=O)c2ccccn2)[C@@H](O)[C@H]1O",
"source_props": {
"hia": 0.64,
"mutagenicity": 0.55,
"plogp": -3.45,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] to increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]",
"source_props": {
"hia": 0.54,
"mutagenicity": 0.96,
"plogp": -2.18,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c(O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c(O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"source_props": {
"hia": 0.56,
"mutagenicity": 0.6,
"plogp": -4.33,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@@H]1O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@@H]1O",
"source_props": {
"hia": 0.57,
"mutagenicity": 0.54,
"plogp": -4.06,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule CC(=O)Nc1c([N+](=O)[O-])ncn1[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O to increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)Nc1c([N+](=O)[O-])ncn1[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O",
"source_props": {
"hia": 0.61,
"mutagenicity": 0.9,
"plogp": -2.59,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule Cc1nc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cs1 to increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cs1",
"source_props": {
"hia": 0.61,
"mutagenicity": 0.54,
"plogp": -2.22,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\\COC(=O)/C=C/c2ccccc2)[C@H]1CC(=O)OCCc1ccc(O)cc1 to increase its intestinal adsorption value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\\COC(=O)/C=C/c2ccccc2)[C@H]1CC(=O)OCCc1ccc(O)cc1",
"source_props": {
"hia": 0.65,
"mutagenicity": 0.58,
"plogp": -2.95,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule O=C(Cn1c[n+](N[N+](=O)[O-])cn1)Nc1nncs1 to increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(Cn1c[n+](N[N+](=O)[O-])cn1)Nc1nncs1",
"source_props": {
"hia": 0.54,
"mutagenicity": 0.93,
"plogp": -3.4,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule O=C(C[n+]1nc(-c2n[n+](CC(=O)c3ccccc3)c3n2CCCCC3)n2c1CCCCC2)c1ccccc1 to increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(C[n+]1nc(-c2n[n+](CC(=O)c3ccccc3)c3n2CCCCC3)n2c1CCCCC2)c1ccccc1",
"source_props": {
"hia": 0.64,
"mutagenicity": 0.51,
"plogp": -3.07,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OC(=O)c1ccc(O)cc1 to increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OC(=O)c1ccc(O)cc1",
"source_props": {
"hia": 0.19,
"mutagenicity": 0.64,
"plogp": -2.24,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c21 to increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c21",
"source_props": {
"hia": 0.32,
"mutagenicity": 0.56,
"plogp": -3.04,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule C=C(C)C(=O)N[C@H]1[C@@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C(C)C(=O)N[C@H]1[C@@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.31,
"mutagenicity": 0.64,
"plogp": -2.8,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O to increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
"source_props": {
"hia": 0.07,
"mutagenicity": 0.52,
"plogp": -4.47,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12 to increase its human intestinal adsorption ability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12",
"source_props": {
"hia": 0.29,
"mutagenicity": 0.67,
"plogp": -2.76,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule NCC(CN)OS(=O)(=O)O to increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCC(CN)OS(=O)(=O)O",
"source_props": {
"hia": 0.59,
"mutagenicity": 0.69,
"plogp": -2.93,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"hia": 0.46,
"mutagenicity": 0.59,
"plogp": -2.29,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=C\\[N+](=O)[O-])OC(C)=O to increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=C\\[N+](=O)[O-])OC(C)=O",
"source_props": {
"hia": 0.55,
"mutagenicity": 0.68,
"plogp": -2.6,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C=O)CCCNC(=N)N to increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C=O)CCCNC(=N)N",
"source_props": {
"hia": 0.04,
"mutagenicity": 0.81,
"plogp": -2.12,
"qed": 0.1
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]cnc2c1nc(N1CCN(CCO)CC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O to increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]cnc2c1nc(N1CCN(CCO)CC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O",
"source_props": {
"hia": 0.43,
"mutagenicity": 0.58,
"plogp": -4.88,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule NC(N)=NCCSC[C@H](CS)C(=O)O to increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(N)=NCCSC[C@H](CS)C(=O)O",
"source_props": {
"hia": 0.47,
"mutagenicity": 0.55,
"plogp": -2.39,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O to increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O",
"source_props": {
"hia": 0.15,
"mutagenicity": 0.95,
"plogp": -3.19,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc(C(=O)O)cc1 to increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc(C(=O)O)cc1",
"source_props": {
"hia": 0.04,
"mutagenicity": 0.58,
"plogp": -2.02,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O to increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O",
"source_props": {
"hia": 0.29,
"mutagenicity": 0.57,
"plogp": -2.6,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule COc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O to increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O",
"source_props": {
"hia": 0.22,
"mutagenicity": 0.69,
"plogp": -2.12,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@H](O)[C@@H]1O)C(C)C to increase its intestinal adsorption value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@H](O)[C@@H]1O)C(C)C",
"source_props": {
"hia": 0.58,
"mutagenicity": 0.52,
"plogp": -2.65,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@H](O)[C@@H]1O to increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@H](O)[C@@H]1O",
"source_props": {
"hia": 0.3,
"mutagenicity": 0.57,
"plogp": -2.0,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O to increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "hia+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O",
"source_props": {
"hia": 0.45,
"mutagenicity": 0.83,
"plogp": -2.32,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@H](N)C(=O)O)[C@H]2SC1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@H](N)C(=O)O)[C@H]2SC1",
"source_props": {
"bbbp": 0.15,
"plogp": -2.99,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule OC1=N[C@@H](C(O)=Nc2ccc(-c3nc[nH]n3)cc2F)CCCC1 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC1=N[C@@H](C(O)=Nc2ccc(-c3nc[nH]n3)cc2F)CCCC1",
"source_props": {
"bbbp": 0.38,
"plogp": -4.17,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CCCNC(=O)CN1C(=O)CS[C@@H](c2ccccc2C)c2c(C(C)(C)C)nn(-c3ccc(OC)cc3)c21 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCNC(=O)CN1C(=O)CS[C@@H](c2ccccc2C)c2c(C(C)(C)C)nn(-c3ccc(OC)cc3)c21",
"source_props": {
"bbbp": 0.38,
"plogp": -1.55,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@H](Oc2ccc(-c3n[nH]cc3-c3ccc4c(c3)OCCO4)c(O)c2)[C@@H](O)[C@H](O)[C@@H]1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@H](Oc2ccc(-c3n[nH]cc3-c3ccc4c(c3)OCCO4)c(O)c2)[C@@H](O)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.08,
"plogp": -2.56,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@@H]2CC[C@]3(C)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@@H]2CC[C@]3(C)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1O",
"source_props": {
"bbbp": 0.09,
"plogp": -2.76,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O",
"source_props": {
"bbbp": 0.13,
"plogp": -1.94,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3ccc4nc(CC(C)C)[nH]c4c3)c(=O)cc1[C@H](NC(C)=O)CC2 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3ccc4nc(CC(C)C)[nH]c4c3)c(=O)cc1[C@H](NC(C)=O)CC2",
"source_props": {
"bbbp": 0.35,
"plogp": -2.16,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)[C@@H](CO)NC(=O)CCc1c(C)[nH]c2ncnn2c1=O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)[C@@H](CO)NC(=O)CCc1c(C)[nH]c2ncnn2c1=O",
"source_props": {
"bbbp": 0.47,
"plogp": -2.21,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule CCO[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCO[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O",
"source_props": {
"bbbp": 0.49,
"plogp": -4.6,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule COc1cccc(CO[C@H]2CN(CC(C)C)C(=O)CN(C(=O)c3ccc4[nH]c(C)nc4c3)C2)c1 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cccc(CO[C@H]2CN(CC(C)C)C(=O)CN(C(=O)c3ccc4[nH]c(C)nc4c3)C2)c1",
"source_props": {
"bbbp": 0.3,
"plogp": -2.69,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C",
"source_props": {
"bbbp": 0.07,
"plogp": -5.06,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule Cc1cn([C@@H]2C[C@@H](CNC(=O)CC(C)(C)CC(=O)O)[C@@H](O)[C@@H]2O)c(O)nc1=O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cn([C@@H]2C[C@@H](CNC(=O)CC(C)(C)CC(=O)O)[C@@H](O)[C@@H]2O)c(O)nc1=O",
"source_props": {
"bbbp": 0.34,
"plogp": -3.22,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule CN(C)c1cc[n+](-c2nc(NC(=O)C(F)(F)F)nc3c2ncn3[C@H]2C[C@H](O)[C@H](CO)O2)cc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)c1cc[n+](-c2nc(NC(=O)C(F)(F)F)nc3c2ncn3[C@H]2C[C@H](O)[C@H](CO)O2)cc1",
"source_props": {
"bbbp": 0.39,
"plogp": -2.72,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@]1([C@H]2CCc3cc(OC)ccc3C2=O)N=C(S)NC(=O)[C@H]1C#N to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@]1([C@H]2CCc3cc(OC)ccc3C2=O)N=C(S)NC(=O)[C@H]1C#N",
"source_props": {
"bbbp": 0.49,
"plogp": -2.33,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule COc1ccccc1N1CCN(C(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)CC1 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccccc1N1CCN(C(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)CC1",
"source_props": {
"bbbp": 0.48,
"plogp": -2.56,
"qed": 0.32
}
}
},
{
"instruction": "Modify the molecule COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)CN(CCc2ccc(OC)c(OC)c2)C(=O)[C@@H](C)O3)c1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)CN(CCc2ccc(OC)c(OC)c2)C(=O)[C@@H](C)O3)c1",
"source_props": {
"bbbp": 0.48,
"plogp": -1.83,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O)c2cc1C to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O)c2cc1C",
"source_props": {
"bbbp": 0.1,
"plogp": -3.83,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule COc1ccc(/C=C\\[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)N2CCN(C(C)=O)CC2)cc1 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(/C=C\\[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)N2CCN(C(C)=O)CC2)cc1",
"source_props": {
"bbbp": 0.15,
"plogp": -2.87,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule O=C(O)c1ccc(-c2ccc(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)o2)cc1Cl to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)c1ccc(-c2ccc(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)o2)cc1Cl",
"source_props": {
"bbbp": 0.15,
"plogp": -4.2,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule COC(=O)c1cccc(CN2C[C@H]3C[C@@H](O)CN3C3(C2)CN(C(=O)CCO)C3)c1 to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)c1cccc(CN2C[C@H]3C[C@@H](O)CN3C3(C2)CN(C(=O)CCO)C3)c1",
"source_props": {
"bbbp": 0.39,
"plogp": -2.93,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule CC(=N/C(O)=C(\\Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=N/C(O)=C(\\Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O",
"source_props": {
"bbbp": 0.13,
"plogp": -2.04,
"qed": 0.03
}
}
},
{
"instruction": "Modify the molecule NC(=O)c1n[nH]c([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)n1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(=O)c1n[nH]c([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)n1",
"source_props": {
"bbbp": 0.45,
"plogp": -4.85,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule CN1C(=S)N[C@H]2[C@H](O)[C@H](O)[C@H](CO)O[C@@H]21 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN1C(=S)N[C@H]2[C@H](O)[C@H](O)[C@H](CO)O[C@@H]21",
"source_props": {
"bbbp": 0.44,
"plogp": -4.91,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1CN(S(=O)(=O)c2cn[nH]c2)C[C@H]1O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1CN(S(=O)(=O)c2cn[nH]c2)C[C@H]1O",
"source_props": {
"bbbp": 0.23,
"plogp": -3.3,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O",
"source_props": {
"bbbp": 0.05,
"plogp": -4.26,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule CO[C@@H]1[C@@H](CO)O[C@H](n2cnc3c(=S)[nH]c(N)nc32)[C@@H]1O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@@H]1[C@@H](CO)O[C@H](n2cnc3c(=S)[nH]c(N)nc32)[C@@H]1O",
"source_props": {
"bbbp": 0.48,
"plogp": -3.25,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule CCOc1cc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCCOC)ccc1O to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1cc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCCOC)ccc1O",
"source_props": {
"bbbp": 0.1,
"plogp": -2.24,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule CSCC[C@H]1NC(=O)c2cc(NC(=O)c3cc(-c4cccnc4)n[nH]3)ccc2NC1=O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CSCC[C@H]1NC(=O)c2cc(NC(=O)c3cc(-c4cccnc4)n[nH]3)ccc2NC1=O",
"source_props": {
"bbbp": 0.29,
"plogp": -3.41,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule O=C(O)[C@H]1[C@H]2[C@@H]3C[C@@H]4[C@H]([C@H]3[C@H]1C(=O)O)[C@H]24 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)[C@H]1[C@H]2[C@@H]3C[C@@H]4[C@H]([C@H]3[C@H]1C(=O)O)[C@H]24",
"source_props": {
"bbbp": 0.49,
"plogp": -4.45,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule COc1cc(CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc(OC)c1OC to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc(OC)c1OC",
"source_props": {
"bbbp": 0.47,
"plogp": -5.23,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NC[C@H]2CCCO2)C(=O)CS[C@H]3c2ccccc2Cl)cc1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NC[C@H]2CCCO2)C(=O)CS[C@H]3c2ccccc2Cl)cc1",
"source_props": {
"bbbp": 0.36,
"plogp": -1.57,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule O=C(Nc1cccnc1)N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(CN2CCOCC2)nn1 to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(Nc1cccnc1)N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(CN2CCOCC2)nn1",
"source_props": {
"bbbp": 0.39,
"plogp": -2.73,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule Cc1cc[n+](-c2nc(O)[nH]c(=O)c2[N+](=O)[O-])cc1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc[n+](-c2nc(O)[nH]c(=O)c2[N+](=O)[O-])cc1",
"source_props": {
"bbbp": 0.46,
"plogp": -1.87,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule Cn1cc([C@H](O)C[C@@H]2CCCN2C(=O)c2nc(-c3ccccc3)n3c2CCCCC3)cn1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1cc([C@H](O)C[C@@H]2CCCN2C(=O)c2nc(-c3ccccc3)n3c2CCCCC3)cn1",
"source_props": {
"bbbp": 0.49,
"plogp": -2.91,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule Cc1cn([C@H]2C[C@@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cn([C@H]2C[C@@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O",
"source_props": {
"bbbp": 0.41,
"plogp": -2.68,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O",
"source_props": {
"bbbp": 0.02,
"plogp": -1.59,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule CCCCCO[C@H]1[C@@H]([C@H](O)CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)O[C@@H]2OC(C)(C)O[C@H]12 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCCCO[C@H]1[C@@H]([C@H](O)CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)O[C@@H]2OC(C)(C)O[C@H]12",
"source_props": {
"bbbp": 0.45,
"plogp": -3.4,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule COc1cc2occ(-c3ccc(O[C@@H]4O[C@@H](CO[C@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)c(O)c3)c(=O)c2c(OC)c1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2occ(-c3ccc(O[C@@H]4O[C@@H](CO[C@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)c(O)c3)c(=O)c2c(OC)c1O",
"source_props": {
"bbbp": 0.09,
"plogp": -5.15,
"qed": 0.12
}
}
},
{
"instruction": "Modify the molecule C/C=C(\\C)C(=O)O[C@H]1[C@@H]2[C@@]3(C)CC[C@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)C[C@@H]3CC[C@]23O[C@@]32CC[C@H](C(C)=O)[C@@]2(C)[C@@H]1OC(C)=O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C/C=C(\\C)C(=O)O[C@H]1[C@@H]2[C@@]3(C)CC[C@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)C[C@@H]3CC[C@]23O[C@@]32CC[C@H](C(C)=O)[C@@]2(C)[C@@H]1OC(C)=O",
"source_props": {
"bbbp": 0.38,
"plogp": -3.36,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2cc3c(c(OC)c2)OCCN(C(=O)Cn2nc(Cc4ccccc4)c4ccccc4c2=O)C3)nn1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2cc3c(c(OC)c2)OCCN(C(=O)Cn2nc(Cc4ccccc4)c4ccccc4c2=O)C3)nn1",
"source_props": {
"bbbp": 0.36,
"plogp": -2.02,
"qed": 0.29
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)N(C(=O)COC(=O)C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC)[C@H]1CCS(=O)(=O)C1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)N(C(=O)COC(=O)C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC)[C@H]1CCS(=O)(=O)C1",
"source_props": {
"bbbp": 0.29,
"plogp": -1.94,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule Oc1ccc2c(c1O)CNC[C@H]2O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Oc1ccc2c(c1O)CNC[C@H]2O",
"source_props": {
"bbbp": 0.15,
"plogp": -1.72,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule Nc1nc(-c2cccc(C(=O)N3CCc4n[nH]cc4C3)c2)cc(=NCCO)[nH]1 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc(-c2cccc(C(=O)N3CCc4n[nH]cc4C3)c2)cc(=NCCO)[nH]1",
"source_props": {
"bbbp": 0.35,
"plogp": -1.67,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1",
"source_props": {
"bbbp": 0.05,
"plogp": -3.73,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule Nc1c2[nH]nc([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2nc[n+]1[O-] to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1c2[nH]nc([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2nc[n+]1[O-]",
"source_props": {
"bbbp": 0.43,
"plogp": -5.45,
"qed": 0.29
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1NCC[C@@H]1CO to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1NCC[C@@H]1CO",
"source_props": {
"bbbp": 0.45,
"plogp": -2.36,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1C[C@]2(C[C@](C)(C(=O)CSc3nnc(-c4ccccc4Cl)[nH]3)OC2=O)C(=O)O1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1C[C@]2(C[C@](C)(C(=O)CSc3nnc(-c4ccccc4Cl)[nH]3)OC2=O)C(=O)O1",
"source_props": {
"bbbp": 0.3,
"plogp": -1.51,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule CN(C/C=C/C#CC(C)(C)CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)Cc1cccc2ccccc12 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C/C=C/C#CC(C)(C)CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)Cc1cccc2ccccc12",
"source_props": {
"bbbp": 0.47,
"plogp": -1.77,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule O=C(NC[C@]1(O)CCN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@H]1O)c1cnc[nH]1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NC[C@]1(O)CCN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@H]1O)c1cnc[nH]1",
"source_props": {
"bbbp": 0.15,
"plogp": -2.19,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule CC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1",
"source_props": {
"bbbp": 0.33,
"plogp": -4.43,
"qed": 0.08
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)NC(=O)c1cn(CCN2CCN(C(=O)CNC(=O)CNC(=O)Cn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)NC(=O)c1cn(CCN2CCN(C(=O)CNC(=O)CNC(=O)Cn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O",
"source_props": {
"bbbp": 0.33,
"plogp": -5.12,
"qed": 0.11
}
}
},
{
"instruction": "Modify the molecule O=C(O)C[C@H](CCc1ccccc1)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)C[C@H](CCc1ccccc1)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.46,
"plogp": -2.75,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule OCc1cn(C[C@H]2OC[C@H](O)[C@H]2NCC2CC2)nn1 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OCc1cn(C[C@H]2OC[C@H](O)[C@H]2NCC2CC2)nn1",
"source_props": {
"bbbp": 0.4,
"plogp": -3.44,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@]12[C@@H](OC(C)=O)C[C@H](OC(C)=O)C[C@]1(O)CC[C@H]1[C@H]2[C@@H](OC(C)=O)C[C@@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@]12[C@@H](OC(C)=O)C[C@H](OC(C)=O)C[C@]1(O)CC[C@H]1[C@H]2[C@@H](OC(C)=O)C[C@@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O",
"source_props": {
"bbbp": 0.34,
"plogp": -2.88,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule O=C1[C@H]2C[C@@H]3[C@@H]4CC[C@@H]2[C@@H]4[C@@H]13 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@H]2C[C@@H]3[C@@H]4CC[C@@H]2[C@@H]4[C@@H]13",
"source_props": {
"bbbp": 0.48,
"plogp": -3.03,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule O=C(NCc1nnc2c(O)nccn12)c1cnc[nH]1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NCc1nnc2c(O)nccn12)c1cnc[nH]1",
"source_props": {
"bbbp": 0.43,
"plogp": -1.82,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule Cc1c[nH]ccc1=NCCNC(=O)[C@@H]1NCCc2nc[nH]c21 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1c[nH]ccc1=NCCNC(=O)[C@@H]1NCCc2nc[nH]c21",
"source_props": {
"bbbp": 0.32,
"plogp": -2.92,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule C=C1C[S@@](=O)[C@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C1C[S@@](=O)[C@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1",
"source_props": {
"bbbp": 0.14,
"plogp": -1.85,
"qed": 0.19
}
}
},
{
"instruction": "Modify the molecule CON(C)S(=O)(=O)c1ccc(C(=O)Nn2cn[nH]c2=O)cc1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CON(C)S(=O)(=O)c1ccc(C(=O)Nn2cn[nH]c2=O)cc1",
"source_props": {
"bbbp": 0.36,
"plogp": -1.68,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule Cc1cc2[nH]c(=S)n([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2cc1C to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc2[nH]c(=S)n([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2cc1C",
"source_props": {
"bbbp": 0.48,
"plogp": -1.66,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O",
"source_props": {
"bbbp": 0.11,
"plogp": -2.58,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule CC(C)S(=O)(=O)NC1=NCN(CCN(C)C)CN1 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)S(=O)(=O)NC1=NCN(CCN(C)C)CN1",
"source_props": {
"bbbp": 0.41,
"plogp": -2.19,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule COc1ccc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)cc1OCCn1cc(C)cn1 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)cc1OCCn1cc(C)cn1",
"source_props": {
"bbbp": 0.34,
"plogp": -2.84,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@@H](n2cnc3c(NCCc4ccc(O)c(O)c4)ncnc32)[C@@H](O)[C@@H]1O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@@H](n2cnc3c(NCCc4ccc(O)c(O)c4)ncnc32)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.29,
"plogp": -2.62,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule COCCn1cnc2cc(C(=O)N(C)[C@H]3CC[C@@](O)(Cn4cc(C)c(O)nc4=O)[C@H](O)C3)ccc21 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCn1cnc2cc(C(=O)N(C)[C@H]3CC[C@@](O)(Cn4cc(C)c(O)nc4=O)[C@H](O)C3)ccc21",
"source_props": {
"bbbp": 0.33,
"plogp": -2.54,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule CCc1ccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCc1ccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1",
"source_props": {
"bbbp": 0.43,
"plogp": -2.21,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule CC(=O)N1CCC(NC[C@H]2O[C@@H]3C[C@@H](CC(=O)NCc4cnn(C)c4)O[C@@H]3[C@@H]2O)CC1 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N1CCC(NC[C@H]2O[C@@H]3C[C@@H](CC(=O)NCc4cnn(C)c4)O[C@@H]3[C@@H]2O)CC1",
"source_props": {
"bbbp": 0.22,
"plogp": -3.27,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule O=C(O)CCC(=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)CCC(=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O",
"source_props": {
"bbbp": 0.39,
"plogp": -2.56,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule CS(=O)(=O)NC[C@]1(O)CCN(C(=O)c2cncnc2)C[C@H]1O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CS(=O)(=O)NC[C@]1(O)CCN(C(=O)c2cncnc2)C[C@H]1O",
"source_props": {
"bbbp": 0.45,
"plogp": -3.66,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule CCOc1ccc([C@@H](C)NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)cc1OCC to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1ccc([C@@H](C)NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)cc1OCC",
"source_props": {
"bbbp": 0.43,
"plogp": -1.58,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule OC1CCN([C@H]2CNC[C@@H]2O)CC1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC1CCN([C@H]2CNC[C@@H]2O)CC1",
"source_props": {
"bbbp": 0.23,
"plogp": -2.88,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule COc1ccc(C(=O)O[C@H]2[C@@H]3O[C@]3(CO)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C[C@@H]23)cc1OC to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(C(=O)O[C@H]2[C@@H]3O[C@]3(CO)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C[C@@H]23)cc1OC",
"source_props": {
"bbbp": 0.35,
"plogp": -4.89,
"qed": 0.19
}
}
},
{
"instruction": "Modify the molecule COc1cccc(OC)c1-c1nn(-c2cccc(C)c2C)c2c1[C@@H](c1ccsc1)SCC(=O)N2CC(=O)NC[C@H]1CCCO1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cccc(OC)c1-c1nn(-c2cccc(C)c2C)c2c1[C@@H](c1ccsc1)SCC(=O)N2CC(=O)NC[C@H]1CCCO1",
"source_props": {
"bbbp": 0.46,
"plogp": -2.0,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@H](OC(C)=O)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@H](OC(C)=O)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"bbbp": 0.38,
"plogp": -5.08,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule CC(C)=CC/C=C(/C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)=CC/C=C(/C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C",
"source_props": {
"bbbp": 0.16,
"plogp": -3.01,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule CN(C)c1ccc(/C=N/Nc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)c1ccc(/C=N/Nc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1",
"source_props": {
"bbbp": 0.11,
"plogp": -3.28,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule O=c1c(-c2ccccc2F)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(-c2ccccc2F)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12",
"source_props": {
"bbbp": 0.39,
"plogp": -1.73,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O)c2cc1C to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O)c2cc1C",
"source_props": {
"bbbp": 0.11,
"plogp": -3.83,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule CCOc1ccc(CNC(=O)CNC(=O)[C@]2(C)CN(S(C)(=O)=O)CC(=O)N2C)cc1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1ccc(CNC(=O)CNC(=O)[C@]2(C)CN(S(C)(=O)=O)CC(=O)N2C)cc1",
"source_props": {
"bbbp": 0.25,
"plogp": -1.95,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@]2(C[C@@H](O)[C@H](c3ccccc3)NC2=O)C1 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@]2(C[C@@H](O)[C@H](c3ccccc3)NC2=O)C1",
"source_props": {
"bbbp": 0.13,
"plogp": -2.72,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule O[C@@H]1CO[C@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O[C@@H]1CO[C@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.3,
"plogp": -3.54,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.27,
"plogp": -4.06,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule COC(=O)CCc1ccc2c(c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[C@H](C(C)(C)O)O2 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)CCc1ccc2c(c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[C@H](C(C)(C)O)O2",
"source_props": {
"bbbp": 0.27,
"plogp": -3.67,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC",
"source_props": {
"bbbp": 0.1,
"plogp": -2.21,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule CCOc1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1",
"source_props": {
"bbbp": 0.3,
"plogp": -3.31,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule Oc1ccc(/C=N\\NC(=S)N[C@@H]2C[C@@H]3C[C@@H]2[C@H]2C=CC[C@H]32)c(O)c1 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Oc1ccc(/C=N\\NC(=S)N[C@@H]2C[C@@H]3C[C@@H]2[C@H]2C=CC[C@H]32)c(O)c1",
"source_props": {
"bbbp": 0.44,
"plogp": -2.03,
"qed": 0.29
}
}
},
{
"instruction": "Modify the molecule COc1ccc(C(=O)Cn2c(N(CCO)CCO)nc3c2c(=O)n(C)c(=O)n3C)cc1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(C(=O)Cn2c(N(CCO)CCO)nc3c2c(=O)n(C)c(=O)n3C)cc1",
"source_props": {
"bbbp": 0.41,
"plogp": -1.7,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule COc1ccc(NC(=O)CN(C)C(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)cc1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(NC(=O)CN(C)C(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)cc1",
"source_props": {
"bbbp": 0.45,
"plogp": -2.13,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)C[N@+]12CCCC[C@@H]1[C@H](CO)CCC2 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)C[N@+]12CCCC[C@@H]1[C@H](CO)CCC2",
"source_props": {
"bbbp": 0.26,
"plogp": -1.86,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1",
"source_props": {
"bbbp": 0.42,
"plogp": -2.68,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CNC(=O)OCc1ccccc1 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CNC(=O)OCc1ccccc1",
"source_props": {
"bbbp": 0.37,
"plogp": -2.43,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule N=c1[nH]cc(-c2nonc2-c2c[nH]c(=N)s2)s1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=c1[nH]cc(-c2nonc2-c2c[nH]c(=N)s2)s1",
"source_props": {
"bbbp": 0.19,
"plogp": -2.46,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule C[C@]1(NC(=O)c2cc3c(nc2O)CCCC3)CC2(CCNCC2)OC[C@@H]1O to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]1(NC(=O)c2cc3c(nc2O)CCCC3)CC2(CCNCC2)OC[C@@H]1O",
"source_props": {
"bbbp": 0.45,
"plogp": -2.65,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule C=C/C=c1\\c(=C/C)c(O)c(C2=NNC(=O)/C2=C\\Nc2ccncc2)c(=O)n1C to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C/C=c1\\c(=C/C)c(O)c(C2=NNC(=O)/C2=C\\Nc2ccncc2)c(=O)n1C",
"source_props": {
"bbbp": 0.35,
"plogp": -2.28,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule Cn1c(=O)c2ncn([C@H]3CN(C(=O)CCc4nc5ccccc5[nH]4)C[C@@H]3O)c2n(C)c1=O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1c(=O)c2ncn([C@H]3CN(C(=O)CCc4nc5ccccc5[nH]4)C[C@@H]3O)c2n(C)c1=O",
"source_props": {
"bbbp": 0.28,
"plogp": -2.44,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule CS(=O)(=O)C[C@H](O)CN1CCN(C[C@@H](O)CS(=O)(=O)O)CC1 to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CS(=O)(=O)C[C@H](O)CN1CCN(C[C@@H](O)CS(=O)(=O)O)CC1",
"source_props": {
"bbbp": 0.29,
"plogp": -3.86,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule NC[C@@H](O)CN1CCC1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC[C@@H](O)CN1CCC1",
"source_props": {
"bbbp": 0.38,
"plogp": -1.74,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@]12[C@@H]3[C@@H]4[C@@H]1[C@@H]1[C@@H]4[C@]3(N)[C@H]12 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@]12[C@@H]3[C@@H]4[C@@H]1[C@@H]1[C@@H]4[C@]3(N)[C@H]12",
"source_props": {
"bbbp": 0.32,
"plogp": -4.86,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@H](CC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@H](CC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
"source_props": {
"bbbp": 0.17,
"plogp": -1.66,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule CCc1nccn1CCOc1cc(CN2CCN(C(=O)COC)C[C@@](O)(COc3ccc(F)cc3)C2)ccc1OC to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCc1nccn1CCOc1cc(CN2CCN(C(=O)COC)C[C@@](O)(COc3ccc(F)cc3)C2)ccc1OC",
"source_props": {
"bbbp": 0.45,
"plogp": -3.37,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1ccc(S(=O)(=O)/N=C2\\CCCCCN2)cc1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1ccc(S(=O)(=O)/N=C2\\CCCCCN2)cc1",
"source_props": {
"bbbp": 0.37,
"plogp": -2.43,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCOCC1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCOCC1",
"source_props": {
"bbbp": 0.26,
"plogp": -3.99,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CCC[C@H](CNC(=O)c1ccc(S(=O)(=O)NC)o1)NC(=O)c1ccc(S(=O)(=O)NC)o1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCC[C@H](CNC(=O)c1ccc(S(=O)(=O)NC)o1)NC(=O)c1ccc(S(=O)(=O)NC)o1",
"source_props": {
"bbbp": 0.28,
"plogp": -1.78,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule O=C1C=C(O)/C(=N\\O)C=C1NO to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1C=C(O)/C(=N\\O)C=C1NO",
"source_props": {
"bbbp": 0.23,
"plogp": -2.47,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule Cc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N3CCOCC3)c(N3CCN(c4cccc(C)c4C)CC3)cc1O2 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N3CCOCC3)c(N3CCN(c4cccc(C)c4C)CC3)cc1O2",
"source_props": {
"bbbp": 0.41,
"plogp": -1.7,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@@]1(O)C3 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@@]1(O)C3",
"source_props": {
"bbbp": 0.26,
"plogp": -4.26,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule CC(=O)O[C@H]1C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]2(O)[C@@H]2CC[C@]3(O)C[C@H](OC(C)=O)C[C@H](O)[C@]3(CO)[C@@H]12 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)O[C@H]1C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]2(O)[C@@H]2CC[C@]3(O)C[C@H](OC(C)=O)C[C@H](O)[C@]3(CO)[C@@H]12",
"source_props": {
"bbbp": 0.17,
"plogp": -3.6,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](CSCC(F)(F)F)NS2(=O)=O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](CSCC(F)(F)F)NS2(=O)=O",
"source_props": {
"bbbp": 0.18,
"plogp": -1.66,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule Nc1nnc(N)c(N)c1N to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nnc(N)c(N)c1N",
"source_props": {
"bbbp": 0.33,
"plogp": -2.73,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule O=C(O)c1ncoc1C1CNC1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)c1ncoc1C1CNC1",
"source_props": {
"bbbp": 0.45,
"plogp": -1.5,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule CC(C)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NC(C)C)O[C@@H]2[C@@H]1O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NC(C)C)O[C@@H]2[C@@H]1O",
"source_props": {
"bbbp": 0.45,
"plogp": -2.56,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule C=CCN1C[C@H](C(=O)N2CCc3c(C(=O)NCc4cccs4)c(OC)cc(=O)n3CC2)CC1=O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCN1C[C@H](C(=O)N2CCc3c(C(=O)NCc4cccs4)c(OC)cc(=O)n3CC2)CC1=O",
"source_props": {
"bbbp": 0.41,
"plogp": -4.42,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CN(C)CCNc1c(NC[C@H](O)CN2CCOCC2)c(=O)c1=O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)CCNc1c(NC[C@H](O)CN2CCOCC2)c(=O)c1=O",
"source_props": {
"bbbp": 0.41,
"plogp": -2.66,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCc2ccco2)C(=O)CS[C@H]3c2ccc3c(c2)OCO3)cc1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCc2ccco2)C(=O)CS[C@H]3c2ccc3c(c2)OCO3)cc1",
"source_props": {
"bbbp": 0.3,
"plogp": -1.61,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO",
"source_props": {
"bbbp": 0.23,
"plogp": -4.88,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C=CCC[C@]34C=O)[C@]1(O)C[C@H](O)[C@@H]2c1ccc(=O)oc1 to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C=CCC[C@]34C=O)[C@]1(O)C[C@H](O)[C@@H]2c1ccc(=O)oc1",
"source_props": {
"bbbp": 0.12,
"plogp": -2.41,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule COc1ccc(CCNC(=O)[C@@H](CCSC)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1OC to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(CCNC(=O)[C@@H](CCSC)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1OC",
"source_props": {
"bbbp": 0.42,
"plogp": -2.54,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule CCOc1cccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)c1 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1cccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)c1",
"source_props": {
"bbbp": 0.27,
"plogp": -2.24,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule COc1ccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c(C(=O)O)c1OC to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c(C(=O)O)c1OC",
"source_props": {
"bbbp": 0.22,
"plogp": -1.54,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule C/N=C(/NCc1cc[nH]n1)N[C@@H]1C[C@@H]1C to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C/N=C(/NCc1cc[nH]n1)N[C@@H]1C[C@@H]1C",
"source_props": {
"bbbp": 0.49,
"plogp": -2.73,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule O=C(CSC[C@@H](O)[C@@H](O)CSCC(=O)NC1CC1)NC1CC1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CSC[C@@H](O)[C@@H](O)CSCC(=O)NC1CC1)NC1CC1",
"source_props": {
"bbbp": 0.43,
"plogp": -2.13,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N([C@H](C(=O)O)C(C)C)C(=O)[C@H]45)[C@H]23)cc1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N([C@H](C(=O)O)C(C)C)C(=O)[C@H]45)[C@H]23)cc1",
"source_props": {
"bbbp": 0.45,
"plogp": -1.75,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3cc([N+](=O)[O-])nc3C)[C@@H]2SC1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3cc([N+](=O)[O-])nc3C)[C@@H]2SC1",
"source_props": {
"bbbp": 0.25,
"plogp": -2.7,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.15,
"plogp": -1.97,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(O)[nH]c(=O)n(C2CCCCCC2)c1=O to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(O)[nH]c(=O)n(C2CCCCCC2)c1=O",
"source_props": {
"bbbp": 0.48,
"plogp": -3.34,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)c1nc2ccccc2[nH]1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)c1nc2ccccc2[nH]1",
"source_props": {
"bbbp": 0.37,
"plogp": -2.36,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule Cc1ccc(SCc2cn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c(=O)[nH]c2=O)cc1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc(SCc2cn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c(=O)[nH]c2=O)cc1",
"source_props": {
"bbbp": 0.23,
"plogp": -2.29,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@H](CO)[C@@H]2CO[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@H](CO)[C@@H]2CO[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O",
"source_props": {
"bbbp": 0.17,
"plogp": -2.98,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule C[C@H]1CCCCC[N+]12CC[N+]1(CCCCC[C@H]1C)CC2 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1CCCCC[N+]12CC[N+]1(CCCCC[C@H]1C)CC2",
"source_props": {
"bbbp": 0.14,
"plogp": -5.0,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CC[C@H](O)[C@@H]1CCCN1 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](O)[C@@H]1CCCN1",
"source_props": {
"bbbp": 0.37,
"plogp": -1.68,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule COc1ccc(S(=O)(=O)NCCN[C@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(S(=O)(=O)NCCN[C@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O",
"source_props": {
"bbbp": 0.43,
"plogp": -2.67,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule COc1cc([C@@H]2c3cc4c(c(O[C@H]5O[C@@H](CO)[C@@H](O)[C@H]5O)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc([C@@H]2c3cc4c(c(O[C@H]5O[C@@H](CO)[C@@H](O)[C@H]5O)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC",
"source_props": {
"bbbp": 0.32,
"plogp": -2.77,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc(C(=O)OC)c1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc(C(=O)OC)c1",
"source_props": {
"bbbp": 0.48,
"plogp": -1.95,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O",
"source_props": {
"bbbp": 0.08,
"plogp": -1.68,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule CC[C@H](O)CNC[C@@H]1CN(C)CCO1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](O)CNC[C@@H]1CN(C)CCO1",
"source_props": {
"bbbp": 0.48,
"plogp": -2.06,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule C[C@]12CC[C@@H](O[C@H]3O[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]12CC[C@@H](O[C@H]3O[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O",
"source_props": {
"bbbp": 0.07,
"plogp": -5.05,
"qed": 0.12
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@H](Nc2ccccc2O)[C@@H](O)[C@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@H](Nc2ccccc2O)[C@@H](O)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.43,
"plogp": -3.17,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.08,
"plogp": -4.5,
"qed": 0.15
}
}
},
{
"instruction": "Modify the molecule COc1cc([C@@H]2c3c(cc(OC)c(O)c3O)C[C@@H](CO)[C@@H]2CO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc([C@@H]2c3c(cc(OC)c(O)c3O)C[C@@H](CO)[C@@H]2CO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O",
"source_props": {
"bbbp": 0.23,
"plogp": -3.73,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule Cc1cc(O)cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(O)cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1",
"source_props": {
"bbbp": 0.16,
"plogp": -5.42,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule Cc1oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c(=O)c1-c1ccccn1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c(=O)c1-c1ccccn1",
"source_props": {
"bbbp": 0.24,
"plogp": -2.14,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\\C)C(C)C)[C@]12C to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\\C)C(C)C)[C@]12C",
"source_props": {
"bbbp": 0.49,
"plogp": -1.88,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule COC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(C)=O)CCCC1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(C)=O)CCCC1",
"source_props": {
"bbbp": 0.45,
"plogp": -1.96,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule N=C(N)CCN(CCO)CCO to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C(N)CCN(CCO)CCO",
"source_props": {
"bbbp": 0.23,
"plogp": -2.04,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2cn3c(n2)sc2cc(C(=O)N[C@H](C)C45CC6CC(CC(C6)C4)C5)ccc23)cc1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2cn3c(n2)sc2cc(C(=O)N[C@H](C)C45CC6CC(CC(C6)C4)C5)ccc23)cc1",
"source_props": {
"bbbp": 0.4,
"plogp": -5.34,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule CCOc1ccc(N(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(=O)(=O)c2ccccc2)cc1 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1ccc(N(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(=O)(=O)c2ccccc2)cc1",
"source_props": {
"bbbp": 0.46,
"plogp": -4.68,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule COc1cc(CN2CCC[C@](O)(COc3ccc(C)cc3)CC2)ccc1OCCCn1cccn1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(CN2CCC[C@](O)(COc3ccc(C)cc3)CC2)ccc1OCCCn1cccn1",
"source_props": {
"bbbp": 0.49,
"plogp": -1.77,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule CO[C@H](C)[C@](O)(C(=O)OCC1=CC[N@+]2(C)CC[C@H](O)[C@H]12)C(C)C to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@H](C)[C@](O)(C(=O)OCC1=CC[N@+]2(C)CC[C@H](O)[C@H]12)C(C)C",
"source_props": {
"bbbp": 0.09,
"plogp": -3.65,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule C[C@H](O)[C@@H](NC(=O)c1cccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1)C(=O)O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](O)[C@@H](NC(=O)c1cccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1)C(=O)O",
"source_props": {
"bbbp": 0.24,
"plogp": -2.42,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule C[C@@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2",
"source_props": {
"bbbp": 0.47,
"plogp": -2.09,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@H](n2c(NCCc3ccccc3)nc3c(O)ncnc32)[C@@H](O)[C@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@H](n2c(NCCc3ccccc3)nc3c(O)ncnc32)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.32,
"plogp": -2.53,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H](CSC1=CC2=C(C(=O)c3cccc(O)c3C2=O)[C@]2(O)C(=O)[C@H](O)[C@@](C)(O)C[C@]12O)C(=O)O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H](CSC1=CC2=C(C(=O)c3cccc(O)c3C2=O)[C@]2(O)C(=O)[C@H](O)[C@@](C)(O)C[C@]12O)C(=O)O",
"source_props": {
"bbbp": 0.12,
"plogp": -4.5,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule CN1CCN(C[C@@]2(O)CCCN(C(=O)C3CCN(CCC(N)=O)CC3)CC2)CC1 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN1CCN(C[C@@]2(O)CCCN(C(=O)C3CCN(CCC(N)=O)CC3)CC2)CC1",
"source_props": {
"bbbp": 0.43,
"plogp": -5.23,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule CN1CCCC[C@@H]1CC/C(O)=N/Cc1n[nH]c(=N)o1 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN1CCCC[C@@H]1CC/C(O)=N/Cc1n[nH]c(=N)o1",
"source_props": {
"bbbp": 0.45,
"plogp": -1.91,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule CN[C@@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@H]1OC to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN[C@@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@H]1OC",
"source_props": {
"bbbp": 0.11,
"plogp": -1.54,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule CC(C)=CCC1=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)c2ccccc2C1=O to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)=CCC1=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)c2ccccc2C1=O",
"source_props": {
"bbbp": 0.38,
"plogp": -2.34,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule Nc1nc(N)c(S(=O)(=O)O)c(=O)[nH]1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc(N)c(S(=O)(=O)O)c(=O)[nH]1",
"source_props": {
"bbbp": 0.43,
"plogp": -2.75,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule CNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O)NC(=O)OCc1ccccc1 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O)NC(=O)OCc1ccccc1",
"source_props": {
"bbbp": 0.34,
"plogp": -3.84,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule CC(=O)[C@]1(/N=N/c2ccc(S(=O)(=O)N[C@@H]3NCCS3)cc2)CCOC1=O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)[C@]1(/N=N/c2ccc(S(=O)(=O)N[C@@H]3NCCS3)cc2)CCOC1=O",
"source_props": {
"bbbp": 0.18,
"plogp": -2.47,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(C(=O)C[C@H]1NC(=O)c3ccccc31)CC2 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(C(=O)C[C@H]1NC(=O)c3ccccc31)CC2",
"source_props": {
"bbbp": 0.3,
"plogp": -3.92,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule CC1(C)[C@H](C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@H](NC(=O)Cc3ccccc3)[C@@H]2[S@@]1=O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)[C@H](C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@H](NC(=O)Cc3ccccc3)[C@@H]2[S@@]1=O",
"source_props": {
"bbbp": 0.22,
"plogp": -1.53,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3cccc(Cl)c3Cl)CN2C1=O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3cccc(Cl)c3Cl)CN2C1=O",
"source_props": {
"bbbp": 0.44,
"plogp": -1.51,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O)[C@H]1O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.35,
"plogp": -2.7,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule O=c1ccn([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1ccn([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1",
"source_props": {
"bbbp": 0.35,
"plogp": -4.05,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1",
"source_props": {
"bbbp": 0.12,
"plogp": -1.64,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule COc1cc(C(=O)O[C@@H]2[C@@H]3C=CO[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@]3(CO)O[C@H]23)ccc1O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(C(=O)O[C@@H]2[C@@H]3C=CO[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@]3(CO)O[C@H]23)ccc1O",
"source_props": {
"bbbp": 0.24,
"plogp": -5.19,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule COc1cc([C@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)ccc1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc([C@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)ccc1O",
"source_props": {
"bbbp": 0.36,
"plogp": -2.29,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule COc1ccccc1-c1cc(C(=O)N2CCCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)[nH]n1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccccc1-c1cc(C(=O)N2CCCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)[nH]n1",
"source_props": {
"bbbp": 0.46,
"plogp": -2.72,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule CCN(CCC#N)c1ccc([C@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)c(C)c1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(CCC#N)c1ccc([C@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)c(C)c1",
"source_props": {
"bbbp": 0.4,
"plogp": -3.54,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule COc1cc([C@@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)ccc1O to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc([C@@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)ccc1O",
"source_props": {
"bbbp": 0.34,
"plogp": -2.29,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1",
"source_props": {
"bbbp": 0.26,
"plogp": -5.28,
"qed": 0.08
}
}
},
{
"instruction": "Modify the molecule OC1=N[C@H]([C@@H]2CCCO2)[C@@H](/N=C(/O)c2cnn3ncccc23)CC1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC1=N[C@H]([C@@H]2CCCO2)[C@@H](/N=C(/O)c2cnn3ncccc23)CC1",
"source_props": {
"bbbp": 0.4,
"plogp": -2.27,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]12 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]12",
"source_props": {
"bbbp": 0.06,
"plogp": -3.83,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O",
"source_props": {
"bbbp": 0.05,
"plogp": -3.47,
"qed": 0.04
}
}
},
{
"instruction": "Modify the molecule Cc1c(O)c(=O)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1c(O)c(=O)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.3,
"plogp": -3.44,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CC(C)Nc1ncc(CN[C@@H](C(=O)O)[C@H](C)O)cn1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)Nc1ncc(CN[C@@H](C(=O)O)[C@H](C)O)cn1",
"source_props": {
"bbbp": 0.44,
"plogp": -1.53,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule CCS[C@H]([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)n1cnc2c(=S)[nH]cnc21 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCS[C@H]([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)n1cnc2c(=S)[nH]cnc21",
"source_props": {
"bbbp": 0.46,
"plogp": -2.3,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule C[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1",
"source_props": {
"bbbp": 0.31,
"plogp": -2.59,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)c1sc(NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)nc1-c1ccccc1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)c1sc(NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)nc1-c1ccccc1",
"source_props": {
"bbbp": 0.48,
"plogp": -2.73,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule CCn1ncnc1[C@H](C)NC(=O)c1cnc(Cn2cncn2)nc1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCn1ncnc1[C@H](C)NC(=O)c1cnc(Cn2cncn2)nc1O",
"source_props": {
"bbbp": 0.36,
"plogp": -2.09,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule OC[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N/Nc1nc(O)c2ccccc2n1)=N\\Nc1nc(O)c2ccccc2n1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N/Nc1nc(O)c2ccccc2n1)=N\\Nc1nc(O)c2ccccc2n1",
"source_props": {
"bbbp": 0.13,
"plogp": -2.85,
"qed": 0.11
}
}
},
{
"instruction": "Modify the molecule Cc1nn(C)cc1[C@@H]1[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@H](C)Nc2ncnn21 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nn(C)cc1[C@@H]1[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@H](C)Nc2ncnn21",
"source_props": {
"bbbp": 0.31,
"plogp": -2.31,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule Nc1[nH]c(=O)[nH]c(=O)c1S(N)(=O)=O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1[nH]c(=O)[nH]c(=O)c1S(N)(=O)=O",
"source_props": {
"bbbp": 0.3,
"plogp": -3.24,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule O=C(CNc1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1ccc(N2CCOCC2)cc1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CNc1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1ccc(N2CCOCC2)cc1",
"source_props": {
"bbbp": 0.45,
"plogp": -1.79,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule C[N+](C)(C)[C@@H]1CS(=O)(=O)C[C@H]1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[N+](C)(C)[C@@H]1CS(=O)(=O)C[C@H]1O",
"source_props": {
"bbbp": 0.23,
"plogp": -3.85,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1CC[C@@H](O)CN1 to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1CC[C@@H](O)CN1",
"source_props": {
"bbbp": 0.38,
"plogp": -2.0,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CCC1(O)CNC1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCC1(O)CNC1",
"source_props": {
"bbbp": 0.44,
"plogp": -1.85,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule CC(C)OC(=O)[C@@H](C)CNC(=O)c1cccc(-n2[nH]nnc2=N)c1 to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)OC(=O)[C@@H](C)CNC(=O)c1cccc(-n2[nH]nnc2=N)c1",
"source_props": {
"bbbp": 0.49,
"plogp": -1.58,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule CCCc1ccc(OCc2nc(N3C[C@@H]4[C@H](CCCCN4C(=O)Cc4ccccc4OC)C3)ncc2C(=O)O)cc1 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCc1ccc(OCc2nc(N3C[C@@H]4[C@H](CCCCN4C(=O)Cc4ccccc4OC)C3)ncc2C(=O)O)cc1",
"source_props": {
"bbbp": 0.39,
"plogp": -2.16,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule COCCNC(=O)CN1C(=O)CS[C@@H](c2ccccc2OC)c2c(-c3ccccc3)nn(-c3ccccc3C)c21 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCNC(=O)CN1C(=O)CS[C@@H](c2ccccc2OC)c2c(-c3ccccc3)nn(-c3ccccc3C)c21",
"source_props": {
"bbbp": 0.48,
"plogp": -1.76,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCN2CCCC2=O)cc1 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCN2CCCC2=O)cc1",
"source_props": {
"bbbp": 0.22,
"plogp": -1.72,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3cccnc3)O[C@@H]2[C@@H]1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3cccnc3)O[C@@H]2[C@@H]1O",
"source_props": {
"bbbp": 0.35,
"plogp": -2.92,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CCO[C@H](c4ccccc4)C3)c(=O)cc1[C@@H](NC(C)=O)CC2 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CCO[C@H](c4ccccc4)C3)c(=O)cc1[C@@H](NC(C)=O)CC2",
"source_props": {
"bbbp": 0.45,
"plogp": -3.05,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1nc(N/N=C/c1ccc(O)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1nc(N/N=C/c1ccc(O)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.18,
"plogp": -3.06,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule C1C[C@H]2CNC[C@H]1N2 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C1C[C@H]2CNC[C@H]1N2",
"source_props": {
"bbbp": 0.39,
"plogp": -3.72,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule CC(=O)O[C@H](C(=O)NCc1ccco1)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NCc1ccco1 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)O[C@H](C(=O)NCc1ccco1)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NCc1ccco1",
"source_props": {
"bbbp": 0.39,
"plogp": -2.31,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule Cc1cccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCc2ccccn2)C(=O)CS[C@@H]3c2ccc3c(c2)OCO3)c1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCc2ccccn2)C(=O)CS[C@@H]3c2ccc3c(c2)OCO3)c1",
"source_props": {
"bbbp": 0.41,
"plogp": -1.92,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule NCCCN(CCO)CCO to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCCCN(CCO)CCO",
"source_props": {
"bbbp": 0.35,
"plogp": -1.67,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC1=O to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC1=O",
"source_props": {
"bbbp": 0.44,
"plogp": -2.26,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule COc1ccc(S(=O)(=O)N(c2cccc(O)c2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(S(=O)(=O)N(c2cccc(O)c2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O",
"source_props": {
"bbbp": 0.23,
"plogp": -1.54,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c(=O)c2cc3c(=O)[nH]c(=O)c3cc12 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c(=O)c2cc3c(=O)[nH]c(=O)c3cc12",
"source_props": {
"bbbp": 0.18,
"plogp": -1.51,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule COc1c2c(cc3c1[C@H](CC(=O)[C@@H]1CCOC1=O)[N+](C)(C)CC3)OCO2 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1c2c(cc3c1[C@H](CC(=O)[C@@H]1CCOC1=O)[N+](C)(C)CC3)OCO2",
"source_props": {
"bbbp": 0.43,
"plogp": -1.67,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl",
"source_props": {
"bbbp": 0.45,
"plogp": -2.64,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule Cc1ccc(OC[C@H](O)Cn2c(N3CCCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1C to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc(OC[C@H](O)Cn2c(N3CCCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1C",
"source_props": {
"bbbp": 0.48,
"plogp": -3.65,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule CN(C)C[C@@H](O)CN1CCN(C(=O)CN(C)C(N)=O)CC1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)C[C@@H](O)CN1CCN(C(=O)CN(C)C(N)=O)CC1",
"source_props": {
"bbbp": 0.41,
"plogp": -2.67,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CC(C)[C@@H](NN)C(=O)O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)[C@@H](NN)C(=O)O",
"source_props": {
"bbbp": 0.48,
"plogp": -1.68,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@H](n2ccc(=NCCc3ccccc3)nc2O)[C@H](O)[C@H]1O to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@H](n2ccc(=NCCc3ccccc3)nc2O)[C@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.39,
"plogp": -3.12,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule N#C[C@@H](O[C@H]1O[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#C[C@@H](O[C@H]1O[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1",
"source_props": {
"bbbp": 0.2,
"plogp": -5.46,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule Cc1ccc(OC[C@]2(O)COCCN(Cc3cccc(OCCCn4cccn4)c3)C2)cc1 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc(OC[C@]2(O)COCCN(Cc3cccc(OCCCn4cccn4)c3)C2)cc1",
"source_props": {
"bbbp": 0.43,
"plogp": -2.68,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule Cc1cc(C[C@@H]2CN(C(CO)CO)C[C@@H]2O)on1 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(C[C@@H]2CN(C(CO)CO)C[C@@H]2O)on1",
"source_props": {
"bbbp": 0.33,
"plogp": -2.95,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule OCCCN=c1[nH]c(-c2ccncc2)cc(=NC[C@@H]2CCCO2)[nH]1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OCCCN=c1[nH]c(-c2ccncc2)cc(=NC[C@@H]2CCCO2)[nH]1",
"source_props": {
"bbbp": 0.26,
"plogp": -2.09,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule CCSC(SCC)[C@H](O)[C@H](O)[C@H](O)[C@@H](C)O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCSC(SCC)[C@H](O)[C@H](O)[C@H](O)[C@@H](C)O",
"source_props": {
"bbbp": 0.4,
"plogp": -2.92,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.23,
"plogp": -2.43,
"qed": 0.32
}
}
},
{
"instruction": "Modify the molecule O=C(O)c1[nH]nc(-c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2O)c1-c1ccc2c(c1)OCCO2 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)c1[nH]nc(-c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2O)c1-c1ccc2c(c1)OCCO2",
"source_props": {
"bbbp": 0.06,
"plogp": -2.73,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C=O)CC2)N[C@@H]1c1cccc([N+](=O)[O-])c1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C=O)CC2)N[C@@H]1c1cccc([N+](=O)[O-])c1",
"source_props": {
"bbbp": 0.46,
"plogp": -2.27,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule COC[C@@H]1O[C@H](OC(C)(C)[C@H](O)CC[C@]2(C)C/C(=C3\\CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3O[C@H](C(C)(C)O[C@@H]5O[C@H](COC)[C@H](O)[C@H](O)[C@@H]5NC(C)=O)CC[C@]34C)CC[C@@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC[C@@H]1O[C@H](OC(C)(C)[C@H](O)CC[C@]2(C)C/C(=C3\\CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3O[C@H](C(C)(C)O[C@@H]5O[C@H](COC)[C@H](O)[C@H](O)[C@@H]5NC(C)=O)CC[C@]34C)CC[C@@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.08,
"plogp": -4.8,
"qed": 0.11
}
}
},
{
"instruction": "Modify the molecule Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)ccc12 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)ccc12",
"source_props": {
"bbbp": 0.34,
"plogp": -2.7,
"qed": 0.08
}
}
},
{
"instruction": "Modify the molecule CN(CC(=O)O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(CC(=O)O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1",
"source_props": {
"bbbp": 0.07,
"plogp": -2.57,
"qed": 0.08
}
}
},
{
"instruction": "Modify the molecule CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C",
"source_props": {
"bbbp": 0.13,
"plogp": -2.22,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule CCc1nccn1CCOc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)ccc1OC to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCc1nccn1CCOc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)ccc1OC",
"source_props": {
"bbbp": 0.25,
"plogp": -2.9,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule Cn1cnnc1Sc1ccc(-c2cn(C[C@H](O)CO)nn2)o1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1cnnc1Sc1ccc(-c2cn(C[C@H](O)CO)nn2)o1",
"source_props": {
"bbbp": 0.33,
"plogp": -2.04,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule C[C@]1(O)[C@](C)(O)[C@@](C)(O)[C@@](C)(Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C(=O)O)oc3c2)O[C@]1(C)CO to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]1(O)[C@](C)(O)[C@@](C)(O)[C@@](C)(Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C(=O)O)oc3c2)O[C@]1(C)CO",
"source_props": {
"bbbp": 0.03,
"plogp": -1.88,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule N#C[C@@H](O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#C[C@@H](O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1",
"source_props": {
"bbbp": 0.18,
"plogp": -5.46,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule COc1cc([C@H]2SCC(O)=Nc3ncn(-c4cccc(F)c4)c32)cc(OC)c1O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc([C@H]2SCC(O)=Nc3ncn(-c4cccc(F)c4)c32)cc(OC)c1O",
"source_props": {
"bbbp": 0.46,
"plogp": -2.85,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule O=C(O)CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@H]34)[C@@H]2C1=O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@H]34)[C@@H]2C1=O",
"source_props": {
"bbbp": 0.49,
"plogp": -2.95,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule O=C(C[C@H]1NC(=O)c2ccccc2N=C1O)Nc1nnc(Cc2ccccc2)s1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(C[C@H]1NC(=O)c2ccccc2N=C1O)Nc1nnc(Cc2ccccc2)s1",
"source_props": {
"bbbp": 0.45,
"plogp": -3.14,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CCOCCOc1ccc(CN2CC[C@@](O)(CNC(=O)c3c[nH]cn3)[C@H](O)C2)cc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOCCOc1ccc(CN2CC[C@@](O)(CNC(=O)c3c[nH]cn3)[C@H](O)C2)cc1",
"source_props": {
"bbbp": 0.29,
"plogp": -1.79,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule COc1ccc2nc(-n3nc(C)c4c3NC(=O)CS[C@H]4c3ccc4c(c3)OCO4)sc2c1 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc2nc(-n3nc(C)c4c3NC(=O)CS[C@H]4c3ccc4c(c3)OCO4)sc2c1",
"source_props": {
"bbbp": 0.47,
"plogp": -2.46,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule O=C(NC[C@@]1(O)COCCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1cnccn1 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NC[C@@]1(O)COCCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1cnccn1",
"source_props": {
"bbbp": 0.35,
"plogp": -4.78,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3cc(Br)c(C)n3)[C@H]2SC1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3cc(Br)c(C)n3)[C@H]2SC1",
"source_props": {
"bbbp": 0.11,
"plogp": -1.97,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule CCN(CC)C[C@H](O)Cn1c(=O)n(C[C@H](O)CN(CC)CC)c(=O)n(C[C@H](O)CN(CC)CC)c1=O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(CC)C[C@H](O)Cn1c(=O)n(C[C@H](O)CN(CC)CC)c(=O)n(C[C@H](O)CN(CC)CC)c1=O",
"source_props": {
"bbbp": 0.17,
"plogp": -3.49,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@@H](C)C(=O)O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@@H](C)C(=O)O",
"source_props": {
"bbbp": 0.35,
"plogp": -2.24,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule CCCNC(=O)CN1C(=O)CS[C@@H](c2cccc(C)c2)c2c(C(C)(C)C)nn(-c3ccc(OC)cc3)c21 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCNC(=O)CN1C(=O)CS[C@@H](c2cccc(C)c2)c2c(C(C)(C)C)nn(-c3ccc(OC)cc3)c21",
"source_props": {
"bbbp": 0.4,
"plogp": -1.56,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O",
"source_props": {
"bbbp": 0.48,
"plogp": -1.81,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule Cc1cc(=O)oc2cc([C@@H]3CC(=O)NCc4nc5ccccn5c43)ccc12 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(=O)oc2cc([C@@H]3CC(=O)NCc4nc5ccccn5c43)ccc12",
"source_props": {
"bbbp": 0.48,
"plogp": -3.27,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule O=C(N[C@@H]1CCCCNC1=O)c1nc[nH]c1C(=O)NCc1ccccn1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(N[C@@H]1CCCCNC1=O)c1nc[nH]c1C(=O)NCc1ccccn1",
"source_props": {
"bbbp": 0.34,
"plogp": -4.89,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule O=S1(=O)C[C@@H](N2CCN([C@H]3CS(=O)(=O)C[C@H]3O)CC2)[C@@H](O)C1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=S1(=O)C[C@@H](N2CCN([C@H]3CS(=O)(=O)C[C@H]3O)CC2)[C@@H](O)C1",
"source_props": {
"bbbp": 0.34,
"plogp": -4.8,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C",
"source_props": {
"bbbp": 0.25,
"plogp": -1.75,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule CNC(=O)[C@@H]1[C@H]2C=C[C@]3(O2)[C@@H](C(=O)NCc2ccc(OC)cc2)N(C2CC2)C(=O)[C@H]13 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC(=O)[C@@H]1[C@H]2C=C[C@]3(O2)[C@@H](C(=O)NCc2ccc(OC)cc2)N(C2CC2)C(=O)[C@H]13",
"source_props": {
"bbbp": 0.49,
"plogp": -3.57,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule CNc1nc2c(=O)[nH]c(N)nc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNc1nc2c(=O)[nH]c(N)nc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.4,
"plogp": -4.61,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(OC)c(OC)c1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(OC)c(OC)c1",
"source_props": {
"bbbp": 0.42,
"plogp": -2.1,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule COc1ccc(C(=O)[C@@H](C[N+]2(C)CCCCCC2)c2ccccc2)cc1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(C(=O)[C@@H](C[N+]2(C)CCCCCC2)c2ccccc2)cc1",
"source_props": {
"bbbp": 0.4,
"plogp": -1.57,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule C[S@](=O)CC[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1ccc(F)cc1)C(N)=O to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[S@](=O)CC[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1ccc(F)cc1)C(N)=O",
"source_props": {
"bbbp": 0.33,
"plogp": -2.96,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule CCC[C@H](O)CC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H](OCC[C@H](O)CCCCCCCCCCC[C@@H](O)C(=O)O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCC[C@H](O)CC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H](OCC[C@H](O)CCCCCCCCCCC[C@@H](O)C(=O)O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.21,
"plogp": -4.3,
"qed": 0.04
}
}
},
{
"instruction": "Modify the molecule Nc1cc[nH]c(=O)c1N to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1cc[nH]c(=O)c1N",
"source_props": {
"bbbp": 0.4,
"plogp": -1.73,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule C[C@H]1CCCC[N+]12CCCC2 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1CCCC[N+]12CCCC2",
"source_props": {
"bbbp": 0.26,
"plogp": -1.62,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)[C@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)[C@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O",
"source_props": {
"bbbp": 0.34,
"plogp": -1.61,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule CO[C@H]1[C@H](O)[C@@H](O[C@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@H]3CC[C@]3(C)[C@@H](c5ccc(=O)oc5)CC[C@]43O)C2)O[C@@H](C)[C@H]1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@H]1[C@H](O)[C@@H](O[C@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@H]3CC[C@]3(C)[C@@H](c5ccc(=O)oc5)CC[C@]43O)C2)O[C@@H](C)[C@H]1O",
"source_props": {
"bbbp": 0.21,
"plogp": -2.12,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1",
"source_props": {
"bbbp": 0.17,
"plogp": -4.79,
"qed": 0.07
}
}
},
{
"instruction": "Modify the molecule COc1ccc(CCN[C@@H]2[C@@H](OC(C)=O)[C@@H]3CCO[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@@H]3[C@@]2(O)COC(C)=O)cc1OC to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(CCN[C@@H]2[C@@H](OC(C)=O)[C@@H]3CCO[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@@H]3[C@@]2(O)COC(C)=O)cc1OC",
"source_props": {
"bbbp": 0.4,
"plogp": -3.9,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule O=C1C[C@@H](c2cc(C#CCO)cs2)c2c(nc3ccccn23)CN1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1C[C@@H](c2cc(C#CCO)cs2)c2c(nc3ccccn23)CN1",
"source_props": {
"bbbp": 0.46,
"plogp": -4.51,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@]12[C@@H](OC(C)=O)C[C@H](OC(C)=O)C[C@]1(O)CC[C@H]1[C@H]2[C@H](OC(C)=O)C[C@@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@]12[C@@H](OC(C)=O)C[C@H](OC(C)=O)C[C@]1(O)CC[C@H]1[C@H]2[C@H](OC(C)=O)C[C@@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O",
"source_props": {
"bbbp": 0.32,
"plogp": -2.88,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule OC[C@@H](O)[C@@H]1NC[C@H](O)[C@@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H](O)[C@@H]1NC[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.12,
"plogp": -5.12,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule CN(C)C(=S)NN[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)C(=S)NN[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.32,
"plogp": -4.95,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O",
"source_props": {
"bbbp": 0.02,
"plogp": -2.51,
"qed": 0.05
}
}
},
{
"instruction": "Modify the molecule O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@@H]1O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.23,
"plogp": -2.16,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H]2OC3(CCCCC3)O[C@H]12 to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H]2OC3(CCCCC3)O[C@H]12",
"source_props": {
"bbbp": 0.06,
"plogp": -1.87,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@@H]1[C@H](O)C[C@@H]2CC[C@H]1[N+]2(C)C to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@@H]1[C@H](O)C[C@@H]2CC[C@H]1[N+]2(C)C",
"source_props": {
"bbbp": 0.44,
"plogp": -3.78,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule Cn1ccnc1COc1ccc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)cc1 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1ccnc1COc1ccc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)cc1",
"source_props": {
"bbbp": 0.32,
"plogp": -2.64,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=C/C(=N\\OCC(=O)NC[C@@H](CC(=O)O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=C/C(=N\\OCC(=O)NC[C@@H](CC(=O)O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO",
"source_props": {
"bbbp": 0.34,
"plogp": -1.53,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1",
"source_props": {
"bbbp": 0.23,
"plogp": -4.36,
"qed": 0.1
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N[C@H](C(=O)O)c1ccccc1 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N[C@H](C(=O)O)c1ccccc1",
"source_props": {
"bbbp": 0.37,
"plogp": -2.98,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule O=S(=O)(Cc1ccccc1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4ccnc4)cc3)CO[C@H]12 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=S(=O)(Cc1ccccc1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4ccnc4)cc3)CO[C@H]12",
"source_props": {
"bbbp": 0.39,
"plogp": -1.73,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule CCc1nccn1CCOc1cccc(CN2CCC[C@@](O)(COc3ccc(C)cc3)CC2)c1 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCc1nccn1CCOc1cccc(CN2CCC[C@@](O)(COc3ccc(C)cc3)CC2)c1",
"source_props": {
"bbbp": 0.46,
"plogp": -1.69,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)[C@H](C2)C[C@H]2O[C@H]4C[C@H](C5=CC(=O)OC5)[C@]5(C)C(=O)[C@H](O)[C@@H]3[C@@H]2[C@]45O)O[C@H](C)[C@@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)[C@H](C2)C[C@H]2O[C@H]4C[C@H](C5=CC(=O)OC5)[C@]5(C)C(=O)[C@H](O)[C@@H]3[C@@H]2[C@]45O)O[C@H](C)[C@@H]1O",
"source_props": {
"bbbp": 0.14,
"plogp": -3.95,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule CCN1CCC[C@H](NC(=O)[C@H]2C[C@@H](O)CN2)C1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN1CCC[C@H](NC(=O)[C@H]2C[C@@H](O)CN2)C1",
"source_props": {
"bbbp": 0.39,
"plogp": -2.4,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule CC(C)NC(=O)NC[C@H]1O[C@@H](CC(=O)NCCN(C)C)[C@H](O)[C@@H]1O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)NC(=O)NC[C@H]1O[C@@H](CC(=O)NCCN(C)C)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.29,
"plogp": -3.38,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2oc(=O)ccc2c1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2oc(=O)ccc2c1O",
"source_props": {
"bbbp": 0.17,
"plogp": -3.84,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule CCN[C@@H]1[C@@H]2C[C@@H]3[C@@H]1[C@]3(CC)C2 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN[C@@H]1[C@@H]2C[C@@H]3[C@@H]1[C@]3(CC)C2",
"source_props": {
"bbbp": 0.17,
"plogp": -3.24,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cn1nc(-c2ccccc2)oc1=O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cn1nc(-c2ccccc2)oc1=O",
"source_props": {
"bbbp": 0.41,
"plogp": -2.23,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(C(=O)c2cc(C3CC3)n[nH]2)CC1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(C(=O)c2cc(C3CC3)n[nH]2)CC1",
"source_props": {
"bbbp": 0.38,
"plogp": -1.9,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule C[C@]1(O)OC[C@]23CC=C4[C@@H](CC[C@@H]5CC(=O)CC[C@]45C)[C@@H]2CC[C@H]13 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]1(O)OC[C@]23CC=C4[C@@H](CC[C@@H]5CC(=O)CC[C@]45C)[C@@H]2CC[C@H]13",
"source_props": {
"bbbp": 0.33,
"plogp": -1.55,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1)C(C)(C)CN(C)C to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1)C(C)(C)CN(C)C",
"source_props": {
"bbbp": 0.45,
"plogp": -2.69,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule COc1ccccc1[C@H](NC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)c1nccn1C to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccccc1[C@H](NC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)c1nccn1C",
"source_props": {
"bbbp": 0.41,
"plogp": -2.51,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule COc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O",
"source_props": {
"bbbp": 0.46,
"plogp": -2.12,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H]1CCC(=O)N1)C(=O)OC to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H]1CCC(=O)N1)C(=O)OC",
"source_props": {
"bbbp": 0.12,
"plogp": -3.04,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule COC(=O)CCC[C@H]1[C@H]2SC[C@@H](NC(=O)c3ccccc3)[C@H]2[C@@]2(NC(=O)c3ccccc3)CS[C@H]1/C2=N\\O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)CCC[C@H]1[C@H]2SC[C@@H](NC(=O)c3ccccc3)[C@H]2[C@@]2(NC(=O)c3ccccc3)CS[C@H]1/C2=N\\O",
"source_props": {
"bbbp": 0.45,
"plogp": -1.63,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule COc1ccc(Oc2coc3cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(Oc2coc3cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1",
"source_props": {
"bbbp": 0.14,
"plogp": -1.7,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1",
"source_props": {
"bbbp": 0.45,
"plogp": -4.23,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule C=C1[C@@H](O[C@H]2O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C\\CO to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C1[C@@H](O[C@H]2O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C\\CO",
"source_props": {
"bbbp": 0.38,
"plogp": -3.12,
"qed": 0.1
}
}
},
{
"instruction": "Modify the molecule COCCn1cnc2cc(C(=O)N[C@@H]3CCC[C@@H](N4CCNC(=O)C4)[C@@H]3O)ccc21 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCn1cnc2cc(C(=O)N[C@@H]3CCC[C@@H](N4CCNC(=O)C4)[C@@H]3O)ccc21",
"source_props": {
"bbbp": 0.34,
"plogp": -2.24,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nc(C(=O)OC)c(CC(C)C)s1 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nc(C(=O)OC)c(CC(C)C)s1",
"source_props": {
"bbbp": 0.39,
"plogp": -2.38,
"qed": 0.19
}
}
},
{
"instruction": "Modify the molecule Nc1nc(O)c2nc(N3CCCCC3)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc(O)c2nc(N3CCCCC3)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1",
"source_props": {
"bbbp": 0.33,
"plogp": -3.54,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule O=C(NC[C@H]1OC[C@@H](NC2CCNCC2)[C@@H]1O)c1cccs1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NC[C@H]1OC[C@@H](NC2CCNCC2)[C@@H]1O)c1cccs1",
"source_props": {
"bbbp": 0.45,
"plogp": -2.42,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule COc1ccc(OC)c(NC(=O)CN2C(=O)[C@H](C)CSc3ccc(S(=O)(=O)N4CCCC4)cc32)c1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(OC)c(NC(=O)CN2C(=O)[C@H](C)CSc3ccc(S(=O)(=O)N4CCCC4)cc32)c1",
"source_props": {
"bbbp": 0.45,
"plogp": -2.71,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule O=P(O)(O)CNCP(=O)(O)O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=P(O)(O)CNCP(=O)(O)O",
"source_props": {
"bbbp": 0.35,
"plogp": -2.99,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule N=C1NC(=O)C(Br)(Cc2ccc(C(=O)O)cc2)C(=O)N1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C1NC(=O)C(Br)(Cc2ccc(C(=O)O)cc2)C(=O)N1",
"source_props": {
"bbbp": 0.21,
"plogp": -1.51,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule C[C@@H](N)CCO to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](N)CCO",
"source_props": {
"bbbp": 0.42,
"plogp": -1.67,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1",
"source_props": {
"bbbp": 0.17,
"plogp": -2.73,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule C[C@H](Cn1cncn1)NC(=O)c1ccc(S(=O)(=O)NCCO)cc1 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](Cn1cncn1)NC(=O)c1ccc(S(=O)(=O)NCCO)cc1",
"source_props": {
"bbbp": 0.11,
"plogp": -1.58,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule N#C[C@@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#C[C@@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C1",
"source_props": {
"bbbp": 0.25,
"plogp": -2.06,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule COc1ccc(C(=O)N2CCCN(C[C@@H]3CN(C(=O)c4ccc(C)cc4)CCO3)CC2)cc1OC to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(C(=O)N2CCCN(C[C@@H]3CN(C(=O)c4ccc(C)cc4)CCO3)CC2)cc1OC",
"source_props": {
"bbbp": 0.45,
"plogp": -2.7,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O",
"source_props": {
"bbbp": 0.07,
"plogp": -4.69,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1",
"source_props": {
"bbbp": 0.07,
"plogp": -5.03,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule CCn1ncc(C2=NS(=O)(=O)N(C)C(C(=O)NCCN3CCOCC3)=C2)c1C to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCn1ncc(C2=NS(=O)(=O)N(C)C(C(=O)NCCN3CCOCC3)=C2)c1C",
"source_props": {
"bbbp": 0.49,
"plogp": -1.88,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule C[C@@H](O)C(=N)N to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](O)C(=N)N",
"source_props": {
"bbbp": 0.46,
"plogp": -2.3,
"qed": 0.29
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)C1=c2s/c(=C/c3cccnc3)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1cccnc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)C1=c2s/c(=C/c3cccnc3)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1cccnc1",
"source_props": {
"bbbp": 0.35,
"plogp": -1.55,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc(OC)c(-c2nnn[nH]2)c1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc(OC)c(-c2nnn[nH]2)c1",
"source_props": {
"bbbp": 0.35,
"plogp": -3.22,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule COc1ccc(OC[C@@H](O)Cn2c(NN=C3C(=O)NC(=O)NC3=O)nc3c2c(=O)[nH]c(=O)n3C)cc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(OC[C@@H](O)Cn2c(NN=C3C(=O)NC(=O)NC3=O)nc3c2c(=O)[nH]c(=O)n3C)cc1",
"source_props": {
"bbbp": 0.32,
"plogp": -3.34,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(CC[C@@H](O)[C@@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(CC[C@@H](O)[C@@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C",
"source_props": {
"bbbp": 0.15,
"plogp": -1.88,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule Cc1nccn1C[C@@H](C)NCCSc1nc[nH]n1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nccn1C[C@@H](C)NCCSc1nc[nH]n1",
"source_props": {
"bbbp": 0.26,
"plogp": -1.69,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@@H]12 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@@H]12",
"source_props": {
"bbbp": 0.01,
"plogp": -3.34,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule CC(C)n1ccc(C(=O)N[C@@H]2CC[C@@H](n3cc(F)c(O)nc3=O)[C@@H](O)[C@@H]2O)n1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)n1ccc(C(=O)N[C@@H]2CC[C@@H](n3cc(F)c(O)nc3=O)[C@@H](O)[C@@H]2O)n1",
"source_props": {
"bbbp": 0.33,
"plogp": -3.13,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule O=C(/C=C/c1cnc[nH]1)N[C@@H]1CCC[C@@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(/C=C/c1cnc[nH]1)N[C@@H]1CCC[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.46,
"plogp": -2.6,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1",
"source_props": {
"bbbp": 0.39,
"plogp": -3.09,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule COCC(=O)N1CCN(Cc2ccc(OCCCNC(C)=O)cc2)C[C@](O)(COc2ccc(F)c(F)c2)C1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCC(=O)N1CCN(Cc2ccc(OCCCNC(C)=O)cc2)C[C@](O)(COc2ccc(F)c(F)c2)C1",
"source_props": {
"bbbp": 0.46,
"plogp": -3.73,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule C[C@@H](CO)N[C@@H](C)CO to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](CO)N[C@@H](C)CO",
"source_props": {
"bbbp": 0.09,
"plogp": -2.28,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule Cc1cn([C@H]2C[C@@H](NC(=O)CC3(CC(=O)O)CCCC3)[C@H](O)[C@@H]2O)c(O)nc1=O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cn([C@H]2C[C@@H](NC(=O)CC3(CC(=O)O)CCCC3)[C@H](O)[C@@H]2O)c(O)nc1=O",
"source_props": {
"bbbp": 0.34,
"plogp": -3.04,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)OCCCN[C@@H]1c2ccccc2Nc2cccc([N+](=O)[O-])c21)C(N)=O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)OCCCN[C@@H]1c2ccccc2Nc2cccc([N+](=O)[O-])c21)C(N)=O",
"source_props": {
"bbbp": 0.15,
"plogp": -3.27,
"qed": 0.03
}
}
},
{
"instruction": "Modify the molecule CC(=O)c1c(O)cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)cc1O to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)c1c(O)cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)cc1O",
"source_props": {
"bbbp": 0.11,
"plogp": -5.18,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule COc1ccc([B-]23OCC[N+]2(CNC(=O)C2=C(O)[C@H](N(C)C)[C@@H]4C[C@@H]5C(=C(O)[C@@]4(O)C2=O)C(=O)c2c(O)cccc2[C@]5(C)O)CCO3)cc1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc([B-]23OCC[N+]2(CNC(=O)C2=C(O)[C@H](N(C)C)[C@@H]4C[C@@H]5C(=C(O)[C@@]4(O)C2=O)C(=O)c2c(O)cccc2[C@]5(C)O)CCO3)cc1",
"source_props": {
"bbbp": 0.02,
"plogp": -4.27,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule COc1cc(CN2CCOC[C@](O)(COc3cccc(C)c3)C2)ccc1OCCn1ccnc1C to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(CN2CCOC[C@](O)(COc3cccc(C)c3)C2)ccc1OCCn1ccnc1C",
"source_props": {
"bbbp": 0.35,
"plogp": -2.86,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule O=C(O)CNC(=O)[C@H]1C[C@H](O)CN1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)CNC(=O)[C@H]1C[C@H](O)CN1",
"source_props": {
"bbbp": 0.21,
"plogp": -3.12,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule N#CC(C#N)=c1c(F)c(F)c(=C(C#N)C#N)c(F)c1F to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#CC(C#N)=c1c(F)c(F)c(=C(C#N)C#N)c(F)c1F",
"source_props": {
"bbbp": 0.47,
"plogp": -1.84,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule Cc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccc(O)cc2)CC3)cc1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccc(O)cc2)CC3)cc1",
"source_props": {
"bbbp": 0.46,
"plogp": -2.43,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H]1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H]1O",
"source_props": {
"bbbp": 0.1,
"plogp": -2.64,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule Cc1oc2cc(OCC(=O)NCO)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1oc2cc(OCC(=O)NCO)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2",
"source_props": {
"bbbp": 0.29,
"plogp": -2.8,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule CN1CCN(S(=O)(=O)c2ccc(N3C[C@@H](O)C[C@@H]3CO)c([N+](=O)[O-])c2)CC1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN1CCN(S(=O)(=O)c2ccc(N3C[C@@H](O)C[C@@H]3CO)c([N+](=O)[O-])c2)CC1",
"source_props": {
"bbbp": 0.23,
"plogp": -2.15,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule C[C@]12CC[C@@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]12CC[C@@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O",
"source_props": {
"bbbp": 0.08,
"plogp": -1.57,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](OP(=O)(O)O)[C@@H]1O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](OP(=O)(O)O)[C@@H]1O",
"source_props": {
"bbbp": 0.48,
"plogp": -4.25,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc(Cl)cn1 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc(Cl)cn1",
"source_props": {
"bbbp": 0.46,
"plogp": -2.26,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O",
"source_props": {
"bbbp": 0.26,
"plogp": -2.81,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H]1CCCCNC1=O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H]1CCCCNC1=O",
"source_props": {
"bbbp": 0.42,
"plogp": -4.71,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule O=C(NCCCO)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NCCCO)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2",
"source_props": {
"bbbp": 0.17,
"plogp": -2.4,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule CC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)COc1c2ccoc2cc2oc(=O)ccc12 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)COc1c2ccoc2cc2oc(=O)ccc12",
"source_props": {
"bbbp": 0.14,
"plogp": -5.18,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule C[C@H](C#N)CO to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](C#N)CO",
"source_props": {
"bbbp": 0.44,
"plogp": -2.02,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)C(NC(=O)[C@@H]1[C@H](C)N1S(=O)(=O)c1ccc(C)cc1)C(=O)OCC to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)C(NC(=O)[C@@H]1[C@H](C)N1S(=O)(=O)c1ccc(C)cc1)C(=O)OCC",
"source_props": {
"bbbp": 0.33,
"plogp": -1.83,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule Cc1cc(O)nc2ccc(S(=O)(=O)NCc3n[nH]c4c3CCCCC4)cc12 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(O)nc2ccc(S(=O)(=O)NCc3n[nH]c4c3CCCCC4)cc12",
"source_props": {
"bbbp": 0.47,
"plogp": -2.78,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1C(S[C@H]2CN[C@@H](CNS(N)(=O)=O)C2)=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)O)[C@@H]12 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1C(S[C@H]2CN[C@@H](CNS(N)(=O)=O)C2)=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)O)[C@@H]12",
"source_props": {
"bbbp": 0.01,
"plogp": -4.44,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule Cc1c(C)[n+]([O-])c([C@H](c2ccc(OC(F)(F)F)cc2)C2C(=O)NC(=O)NC2=O)n1CCO to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1c(C)[n+]([O-])c([C@H](c2ccc(OC(F)(F)F)cc2)C2C(=O)NC(=O)NC2=O)n1CCO",
"source_props": {
"bbbp": 0.46,
"plogp": -1.95,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule N=C(N)NCCC[C@@H](O)C(=O)O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C(N)NCCC[C@@H](O)C(=O)O",
"source_props": {
"bbbp": 0.23,
"plogp": -2.3,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule O[C@@H]1CO[C@](O)(CN(Cc2ccccc2)Cc2ccccc2)[C@H](O)[C@@H]1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O[C@@H]1CO[C@](O)(CN(Cc2ccccc2)Cc2ccccc2)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.42,
"plogp": -1.75,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule C[C@@H](O)CC[C@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H](O)CC1(C)C to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](O)CC[C@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H](O)CC1(C)C",
"source_props": {
"bbbp": 0.48,
"plogp": -3.99,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.07,
"plogp": -1.66,
"qed": 0.12
}
}
},
{
"instruction": "Modify the molecule COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O",
"source_props": {
"bbbp": 0.07,
"plogp": -2.88,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCN=c2nc[nH]n2C)c2ccc(SC)cc2)C(=O)C[C@H]1C to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCN=c2nc[nH]n2C)c2ccc(SC)cc2)C(=O)C[C@H]1C",
"source_props": {
"bbbp": 0.11,
"plogp": -1.5,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC1CCCCCC1 to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC1CCCCCC1",
"source_props": {
"bbbp": 0.49,
"plogp": -3.61,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule CNC(=O)c1ccc(NC(=O)CCCNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC(=O)c1ccc(NC(=O)CCCNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1",
"source_props": {
"bbbp": 0.49,
"plogp": -2.46,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]cnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]cnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.39,
"plogp": -3.82,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule Cc1ccc(OC[C@@H](O)Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc(OC[C@@H](O)Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1",
"source_props": {
"bbbp": 0.3,
"plogp": -1.79,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule OCc1ncn2c1CNCCC2 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OCc1ncn2c1CNCCC2",
"source_props": {
"bbbp": 0.42,
"plogp": -5.29,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule O=C(COc1ccc(Br)cc1)Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(COc1ccc(Br)cc1)Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1",
"source_props": {
"bbbp": 0.32,
"plogp": -2.62,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C",
"source_props": {
"bbbp": 0.49,
"plogp": -2.92,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H](C)[C@@H]4[C@H]5C[C@H]6C[C@@H]5CC[C@@H]4C6)[C@H]3C[C@H]12 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H](C)[C@@H]4[C@H]5C[C@H]6C[C@@H]5CC[C@@H]4C6)[C@H]3C[C@H]12",
"source_props": {
"bbbp": 0.48,
"plogp": -4.82,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O",
"source_props": {
"bbbp": 0.19,
"plogp": -2.45,
"qed": 0.06
}
}
},
{
"instruction": "Modify the molecule C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@H]2[C@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@H]2[C@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O",
"source_props": {
"bbbp": 0.35,
"plogp": -2.05,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@@H](O)CO)N1 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@@H](O)CO)N1",
"source_props": {
"bbbp": 0.18,
"plogp": -5.13,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule CO[C@@H]1[C@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@@H]1[C@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@@H]1O",
"source_props": {
"bbbp": 0.05,
"plogp": -2.61,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C=O)CC(=O)O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C=O)CC(=O)O",
"source_props": {
"bbbp": 0.14,
"plogp": -4.4,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule CN1N=C(O)C(=O)N[C@H]1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N/O)c3csc(N)n3)[C@@H]2SC1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN1N=C(O)C(=O)N[C@H]1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N/O)c3csc(N)n3)[C@@H]2SC1",
"source_props": {
"bbbp": 0.07,
"plogp": -4.46,
"qed": 0.1
}
}
},
{
"instruction": "Modify the molecule C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1",
"source_props": {
"bbbp": 0.24,
"plogp": -1.64,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule C[C@@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1cccc(OCCO)c1)CC2 to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1cccc(OCCO)c1)CC2",
"source_props": {
"bbbp": 0.22,
"plogp": -3.74,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]3C[C@@H](O)CC4=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]5[C@]43C)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]3C[C@@H](O)CC4=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]5[C@]43C)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.2,
"plogp": -4.56,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCS[C@H]12)c1csc(NC(=O)[C@H](C)N)n1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCS[C@H]12)c1csc(NC(=O)[C@H](C)N)n1",
"source_props": {
"bbbp": 0.1,
"plogp": -2.87,
"qed": 0.12
}
}
},
{
"instruction": "Modify the molecule O=C(CCn1ccnc1)N[C@@H]1COC[C@@H](O)[C@H]1O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CCn1ccnc1)N[C@@H]1COC[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.39,
"plogp": -3.22,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule NCCN1C[C@@H](O)[C@H](n2ccnc2)C1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCCN1C[C@@H](O)[C@H](n2ccnc2)C1",
"source_props": {
"bbbp": 0.15,
"plogp": -2.9,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule CSCC(=O)N[C@H]1C[C@@H](C(=O)O)N(C(=O)COCC(=O)N2C[C@@H](NC(=O)c3cccn3C)C[C@H]2C(=O)O)C1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CSCC(=O)N[C@H]1C[C@@H](C(=O)O)N(C(=O)COCC(=O)N2C[C@@H](NC(=O)c3cccn3C)C[C@H]2C(=O)O)C1",
"source_props": {
"bbbp": 0.17,
"plogp": -3.92,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule CN(C)CCCN=C1NCC(O)CN1 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)CCCN=C1NCC(O)CN1",
"source_props": {
"bbbp": 0.28,
"plogp": -3.03,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C(=O)O)[C@@]1(O)CC[C@H]2C(=O)O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C(=O)O)[C@@]1(O)CC[C@H]2C(=O)O",
"source_props": {
"bbbp": 0.11,
"plogp": -2.61,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule COC(=O)c1cc(O)cc(C(=O)NC2(CO)CCCCCC2)c1 to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)c1cc(O)cc(C(=O)NC2(CO)CCCCCC2)c1",
"source_props": {
"bbbp": 0.44,
"plogp": -2.84,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/CCc4ccc(F)cc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/CCc4ccc(F)cc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.23,
"plogp": -1.58,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule O[C@@H]1[C@H](O)C[C@H](c2ccccc2)[C@H]1NCc1cnc[nH]1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O[C@@H]1[C@H](O)C[C@H](c2ccccc2)[C@H]1NCc1cnc[nH]1",
"source_props": {
"bbbp": 0.43,
"plogp": -1.75,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule CC(=O)Nc1c(I)c(C(=O)NC[C@@H](O)CO)c(I)c(C(=O)N(C)C[C@H](O)CO)c1I to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)Nc1c(I)c(C(=O)NC[C@@H](O)CO)c(I)c(C(=O)N(C)C[C@H](O)CO)c1I",
"source_props": {
"bbbp": 0.19,
"plogp": -2.45,
"qed": 0.19
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c(=O)c2nc(Br)n([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c(=O)c2nc(Br)n([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1",
"source_props": {
"bbbp": 0.35,
"plogp": -4.24,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule COCCOC(=O)C1=C(N)Oc2ccccc2[C@@]12C(=O)NC(C)=C2C(=O)OC(C)C to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCOC(=O)C1=C(N)Oc2ccccc2[C@@]12C(=O)NC(C)=C2C(=O)OC(C)C",
"source_props": {
"bbbp": 0.49,
"plogp": -1.67,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule O=C(O)c1cc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)ccc1N1CCCCCCC1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)c1cc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)ccc1N1CCCCCCC1",
"source_props": {
"bbbp": 0.36,
"plogp": -3.34,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]cnc2c1nc(N1CCCC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]cnc2c1nc(N1CCCC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.37,
"plogp": -3.81,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule COc1ccc([C@@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)cc1OC to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc([C@@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)cc1OC",
"source_props": {
"bbbp": 0.29,
"plogp": -1.8,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule Cn1ccnc1[C@@H]1NC(=O)C1(C)C to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1ccnc1[C@@H]1NC(=O)C1(C)C",
"source_props": {
"bbbp": 0.35,
"plogp": -1.91,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1ccc2oc(=O)sc2c1C to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1ccc2oc(=O)sc2c1C",
"source_props": {
"bbbp": 0.33,
"plogp": -3.16,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule CC(C)(O)[C@@H](O)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)(O)[C@@H](O)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C",
"source_props": {
"bbbp": 0.47,
"plogp": -3.66,
"qed": 0.29
}
}
},
{
"instruction": "Modify the molecule Nc1nc(O)c2nc(SCc3ccccc3Br)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc(O)c2nc(SCc3ccccc3Br)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1",
"source_props": {
"bbbp": 0.41,
"plogp": -2.04,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule COc1ccc(S(=O)(=O)N([C@@H]2CS(=O)(=O)C[C@H]2O)N(C)C)cc1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(S(=O)(=O)N([C@@H]2CS(=O)(=O)C[C@H]2O)N(C)C)cc1",
"source_props": {
"bbbp": 0.38,
"plogp": -2.56,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@]12C)c1csc(N)n1 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@]12C)c1csc(N)n1",
"source_props": {
"bbbp": 0.13,
"plogp": -2.23,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1",
"source_props": {
"bbbp": 0.07,
"plogp": -2.34,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule CC(=O)NC[C@]1(O)CCN(Cc2ccc(OCCn3cccn3)cc2)C[C@H]1O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)NC[C@]1(O)CCN(Cc2ccc(OCCn3cccn3)cc2)C[C@H]1O",
"source_props": {
"bbbp": 0.37,
"plogp": -1.61,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1O[C@H](O[C@]2(CO)O[C@@H](CO)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1O[C@H](O[C@]2(CO)O[C@@H](CO)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O",
"source_props": {
"bbbp": 0.45,
"plogp": -5.33,
"qed": 0.19
}
}
},
{
"instruction": "Modify the molecule COc1c2ccoc2nc2c(OC)c(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)ccc12 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1c2ccoc2nc2c(OC)c(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)ccc12",
"source_props": {
"bbbp": 0.2,
"plogp": -1.92,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule COCC(=O)N1CCN(Cc2ccc(OCCCn3ccnc3)c(OC)c2)C[C@](O)(COc2ccc(C)cc2)C1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCC(=O)N1CCN(Cc2ccc(OCCCn3ccnc3)c(OC)c2)C[C@](O)(COc2ccc(C)cc2)C1",
"source_props": {
"bbbp": 0.22,
"plogp": -3.28,
"qed": 0.32
}
}
},
{
"instruction": "Modify the molecule Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C4 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C4",
"source_props": {
"bbbp": 0.05,
"plogp": -2.37,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule COCC(=O)N1CCN(Cc2ccc(OC)c(OCCn3cc(C)cn3)c2)C[C@@](O)(COc2ccccc2)C1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCC(=O)N1CCN(Cc2ccc(OC)c(OCCn3cc(C)cn3)c2)C[C@@](O)(COc2ccccc2)C1",
"source_props": {
"bbbp": 0.35,
"plogp": -3.55,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule CC[N+](C)(CC)C[C@H]1C[C@@H](C)OC1=O to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[N+](C)(CC)C[C@H]1C[C@@H](C)OC1=O",
"source_props": {
"bbbp": 0.23,
"plogp": -1.74,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)O to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)O",
"source_props": {
"bbbp": 0.15,
"plogp": -2.01,
"qed": 0.03
}
}
},
{
"instruction": "Modify the molecule C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O",
"source_props": {
"bbbp": 0.17,
"plogp": -2.22,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule COc1ccc(C(=O)N2CCN(C(=O)CS(=O)(=O)c3ccccc3)C[C@@H]2C(=O)N[C@H]2CCCNC2=O)cc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(C(=O)N2CCN(C(=O)CS(=O)(=O)c3ccccc3)C[C@@H]2C(=O)N[C@H]2CCCNC2=O)cc1",
"source_props": {
"bbbp": 0.24,
"plogp": -1.67,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule COc1ccccc1CC(=O)N1CCCC[C@H]2CN(c3ncc(C(=O)O)c(CCc4ccccc4Cl)n3)C[C@H]21 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccccc1CC(=O)N1CCCC[C@H]2CN(c3ncc(C(=O)O)c(CCc4ccccc4Cl)n3)C[C@H]21",
"source_props": {
"bbbp": 0.47,
"plogp": -2.23,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(/C=N/O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(/C=N/O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.07,
"plogp": -3.02,
"qed": 0.12
}
}
},
{
"instruction": "Modify the molecule COCCCN1CC(O)=c2cc(S(N)(=O)=O)sc2=[S@]1([O])=O to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCCN1CC(O)=c2cc(S(N)(=O)=O)sc2=[S@]1([O])=O",
"source_props": {
"bbbp": 0.4,
"plogp": -3.57,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@H]1c2cc(/C=C/C(=O)O[C@@H]3C[C@](O)(C(=O)O)C[C@@H](O)[C@H]3O)cc(O)c2O[C@@H]1c1ccc(O)c(O)c1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@H]1c2cc(/C=C/C(=O)O[C@@H]3C[C@](O)(C(=O)O)C[C@@H](O)[C@H]3O)cc(O)c2O[C@@H]1c1ccc(O)c(O)c1",
"source_props": {
"bbbp": 0.35,
"plogp": -3.08,
"qed": 0.15
}
}
},
{
"instruction": "Modify the molecule Oc1nc(-c2ccc(OCc3ccc(Br)cc3)cc2)nc2sc3c(c12)CCCCCC3 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Oc1nc(-c2ccc(OCc3ccc(Br)cc3)cc2)nc2sc3c(c12)CCCCCC3",
"source_props": {
"bbbp": 0.32,
"plogp": -2.81,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO",
"source_props": {
"bbbp": 0.27,
"plogp": -5.32,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule C[C@H]1O[C@H](O[C@@H]2CO[C@H](O[C@@H]3CC[C@]4(C)[C@@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@@]5(C)CC[C@@H]4[C@]3(C)CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1O[C@H](O[C@@H]2CO[C@H](O[C@@H]3CC[C@]4(C)[C@@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@@]5(C)CC[C@@H]4[C@]3(C)CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.13,
"plogp": -2.37,
"qed": 0.15
}
}
},
{
"instruction": "Modify the molecule Cn1c(=O)c2[nH]c([C@@H](O)[C@H](O)c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)nc2n(C)c1=O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1c(=O)c2[nH]c([C@@H](O)[C@H](O)c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)nc2n(C)c1=O",
"source_props": {
"bbbp": 0.2,
"plogp": -4.7,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule O=C(NCCO)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NCCO)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO",
"source_props": {
"bbbp": 0.28,
"plogp": -5.32,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@@H]12 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@@H]12",
"source_props": {
"bbbp": 0.16,
"plogp": -2.98,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12",
"source_props": {
"bbbp": 0.07,
"plogp": -2.44,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule COc1ccc(OC)c(S(=O)(=O)N(CCN)[C@@H]2CS(=O)(=O)C[C@H]2O)c1 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(OC)c(S(=O)(=O)N(CCN)[C@@H]2CS(=O)(=O)C[C@H]2O)c1",
"source_props": {
"bbbp": 0.32,
"plogp": -2.84,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule CCn1cc([N+](=O)[O-])c(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(C)CS[C@@H]23)n1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCn1cc([N+](=O)[O-])c(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(C)CS[C@@H]23)n1",
"source_props": {
"bbbp": 0.17,
"plogp": -2.04,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2[nH]1 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2[nH]1",
"source_props": {
"bbbp": 0.27,
"plogp": -2.54,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)CO)C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CC(C)C)C(N)=O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)CO)C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CC(C)C)C(N)=O",
"source_props": {
"bbbp": 0.05,
"plogp": -5.01,
"qed": 0.03
}
}
},
{
"instruction": "Modify the molecule Cc1c(CC(=O)O)c(=O)[nH]c2[nH]nc(O)c12 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1c(CC(=O)O)c(=O)[nH]c2[nH]nc(O)c12",
"source_props": {
"bbbp": 0.28,
"plogp": -1.89,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2ccc(OCCN)cc2)[C@@H](O)[C@@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2ccc(OCCN)cc2)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.28,
"plogp": -2.36,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule COc1ccc2[nH]cc(CCNC(=O)[C@H](CCSC)Nc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)c2c1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc2[nH]cc(CCNC(=O)[C@H](CCSC)Nc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)c2c1",
"source_props": {
"bbbp": 0.39,
"plogp": -2.36,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule O=C1c2ccccc2O[C@@H]2C=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)=C(O)[C@H]12 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1c2ccccc2O[C@@H]2C=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)=C(O)[C@H]12",
"source_props": {
"bbbp": 0.31,
"plogp": -3.79,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule Cc1ccc(C(=O)O)cc1S(=O)(=O)N(c1ccc(N)cc1)[C@@H]1CS(=O)(=O)C[C@@H]1O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc(C(=O)O)cc1S(=O)(=O)N(c1ccc(N)cc1)[C@@H]1CS(=O)(=O)C[C@@H]1O",
"source_props": {
"bbbp": 0.19,
"plogp": -1.6,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule O=S(=O)(O)C[C@@H](O)COc1ccc(OC[C@@H](O)CS(=O)(=O)O)cc1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=S(=O)(O)C[C@@H](O)COc1ccc(OC[C@@H](O)CS(=O)(=O)O)cc1",
"source_props": {
"bbbp": 0.34,
"plogp": -2.43,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c(-c3ccc(O)cc3)coc2c1",
"source_props": {
"bbbp": 0.08,
"plogp": -2.2,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule COc1ccc(CCC(=O)c2c(O)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@@H]3O)cc2O)cc1O to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(CCC(=O)c2c(O)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@@H]3O)cc2O)cc1O",
"source_props": {
"bbbp": 0.04,
"plogp": -4.41,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1[C@H](OC(=O)c2ccc(O)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1[C@H](OC(=O)c2ccc(O)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"bbbp": 0.46,
"plogp": -2.24,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule O=C(Nc1cc(=O)[nH]c(=O)[nH]1)c1nc[nH]n1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(Nc1cc(=O)[nH]c(=O)[nH]1)c1nc[nH]n1",
"source_props": {
"bbbp": 0.41,
"plogp": -3.11,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1",
"source_props": {
"bbbp": 0.06,
"plogp": -3.91,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule O=C(NCCc1nc2ccccc2s1)c1cc2n(n1)C[C@@H](O)CNC2=O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NCCc1nc2ccccc2s1)c1cc2n(n1)C[C@@H](O)CNC2=O",
"source_props": {
"bbbp": 0.3,
"plogp": -4.83,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule COc1ccc(C(=O)CCC(=O)N2CCc3nnc([C@H](NC(=O)c4ccoc4)C(C)C)n3CC2)cc1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(C(=O)CCC(=O)N2CCc3nnc([C@H](NC(=O)c4ccoc4)C(C)C)n3CC2)cc1",
"source_props": {
"bbbp": 0.15,
"plogp": -3.01,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule Cc1c([C@H](C)[C@@H]2NC[C@H](C)C[C@H]2O)ccc2c1C[C@@H]1[C@H]2CC=C2C[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@]21C to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1c([C@H](C)[C@@H]2NC[C@H](C)C[C@H]2O)ccc2c1C[C@@H]1[C@H]2CC=C2C[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@]21C",
"source_props": {
"bbbp": 0.37,
"plogp": -2.6,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@H]3[C@H]4OC[C@]3(CCC4(C)C)CC[C@]21C to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@H]3[C@H]4OC[C@]3(CCC4(C)C)CC[C@]21C",
"source_props": {
"bbbp": 0.49,
"plogp": -2.79,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule NCC[C@H]1CNCCN1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCC[C@H]1CNCCN1",
"source_props": {
"bbbp": 0.25,
"plogp": -2.84,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule Cc1nccn1CCOc1cccc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)c1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nccn1CCOc1cccc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)c1",
"source_props": {
"bbbp": 0.41,
"plogp": -2.6,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CC(C)(CO)N[N+](=O)[O-] to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)(CO)N[N+](=O)[O-]",
"source_props": {
"bbbp": 0.48,
"plogp": -2.38,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule COc1cccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CCN(C)C)c1 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CCN(C)C)c1",
"source_props": {
"bbbp": 0.36,
"plogp": -2.35,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)N[C@@H]1c1ccco1 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)N[C@@H]1c1ccco1",
"source_props": {
"bbbp": 0.24,
"plogp": -1.76,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C(F)(F)F)cc3C)[C@@H]2SC1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C(F)(F)F)cc3C)[C@@H]2SC1",
"source_props": {
"bbbp": 0.31,
"plogp": -1.81,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule CS(=O)(=O)c1ccc(OC[C@]2(CNC(=O)c3cccnc3)C[C@H](O)[C@H](O)C2)cc1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CS(=O)(=O)c1ccc(OC[C@]2(CNC(=O)c3cccnc3)C[C@H](O)[C@H](O)C2)cc1",
"source_props": {
"bbbp": 0.45,
"plogp": -1.52,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1cccc2[nH]ccc12 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1cccc2[nH]ccc12",
"source_props": {
"bbbp": 0.43,
"plogp": -2.03,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21",
"source_props": {
"bbbp": 0.11,
"plogp": -2.32,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@@H](O)[C@H]1N to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@@H](O)[C@H]1N",
"source_props": {
"bbbp": 0.44,
"plogp": -2.88,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule Cc1[nH]nc(CCC(=O)N2CCn3nc([C@H](O)c4nccn4C)cc3C2)c1C to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1[nH]nc(CCC(=O)N2CCn3nc([C@H](O)c4nccn4C)cc3C2)c1C",
"source_props": {
"bbbp": 0.25,
"plogp": -1.58,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule O=C(O)CN(CCN(CC(=O)O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)CN(CCN(CC(=O)O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O",
"source_props": {
"bbbp": 0.22,
"plogp": -4.8,
"qed": 0.08
}
}
},
{
"instruction": "Modify the molecule COc1cc(CN2CCc3nnc(CCNC(=O)COc4ccccc4)n3CC2)cc(OC)c1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(CN2CCc3nnc(CCNC(=O)COc4ccccc4)n3CC2)cc(OC)c1O",
"source_props": {
"bbbp": 0.49,
"plogp": -3.08,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N[C@H](C)c3ccc(S(N)(=O)=O)cc3)CC2)cc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N[C@H](C)c3ccc(S(N)(=O)=O)cc3)CC2)cc1",
"source_props": {
"bbbp": 0.33,
"plogp": -3.63,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule COCCCn1c(=O)[nH]c(C(=O)O)c(CN2CCOCC2)c1=O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCCn1c(=O)[nH]c(C(=O)O)c(CN2CCOCC2)c1=O",
"source_props": {
"bbbp": 0.45,
"plogp": -1.51,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule Cc1nn(CCC(=O)O)c(C)c1[C@H]1SCC(=O)Nc2c1c(=O)[nH]n2[C@@H]1CCOC(C)(C)C1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nn(CCC(=O)O)c(C)c1[C@H]1SCC(=O)Nc2c1c(=O)[nH]n2[C@@H]1CCOC(C)(C)C1",
"source_props": {
"bbbp": 0.3,
"plogp": -4.71,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1CN(CCO)[C@H](C)CN1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1CN(CCO)[C@H](C)CN1",
"source_props": {
"bbbp": 0.41,
"plogp": -2.23,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule CN(C(=O)c1ccc(OCCCN)cc1)[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C(=O)c1ccc(OCCCN)cc1)[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O",
"source_props": {
"bbbp": 0.22,
"plogp": -2.39,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule NC(CO)(CO)CO to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(CO)(CO)CO",
"source_props": {
"bbbp": 0.19,
"plogp": -3.3,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule OC[C@@H](O)[C@@H](O)[C@H](O)c1cnn(-c2ccc(Br)cc2)n1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)c1cnn(-c2ccc(Br)cc2)n1",
"source_props": {
"bbbp": 0.41,
"plogp": -2.41,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@@H](NC(=O)CNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(=O)O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@@H](NC(=O)CNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(=O)O",
"source_props": {
"bbbp": 0.48,
"plogp": -2.76,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C",
"source_props": {
"bbbp": 0.33,
"plogp": -4.19,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule COc1ccc(Oc2cc3c(cc2S(=O)(=O)N2CCOCC2)C(=O)Nc2cc(C)ccc2O3)cc1 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(Oc2cc3c(cc2S(=O)(=O)N2CCOCC2)C(=O)Nc2cc(C)ccc2O3)cc1",
"source_props": {
"bbbp": 0.39,
"plogp": -1.52,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule COCCNS(=O)(=O)c1ccc(C(=O)N2CCCCC[C@H]2c2ccc(OC)cc2)cc1 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCNS(=O)(=O)c1ccc(C(=O)N2CCCCC[C@H]2c2ccc(OC)cc2)cc1",
"source_props": {
"bbbp": 0.44,
"plogp": -2.05,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4[C@H](CC[C@@]3(O)C2)[C@]2(O)CC[C@@H](C3=CC(=O)OC3)[C@@]2(C)C[C@H]4O)[C@H](O)[C@H](O)[C@H]1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4[C@H](CC[C@@]3(O)C2)[C@]2(O)CC[C@@H](C3=CC(=O)OC3)[C@@]2(C)C[C@H]4O)[C@H](O)[C@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.05,
"plogp": -4.69,
"qed": 0.15
}
}
},
{
"instruction": "Modify the molecule CC1(C)OC[C@]23[C@H](C[C@@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3[C@H](O)C[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)O1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)OC[C@]23[C@H](C[C@@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3[C@H](O)C[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)O1",
"source_props": {
"bbbp": 0.18,
"plogp": -3.79,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule C[C@H](O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C",
"source_props": {
"bbbp": 0.03,
"plogp": -2.05,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1",
"source_props": {
"bbbp": 0.23,
"plogp": -2.73,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule N=C(N)N1C[C@H](O)C[C@@H]1C(=O)O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C(N)N1C[C@H](O)C[C@@H]1C(=O)O",
"source_props": {
"bbbp": 0.13,
"plogp": -3.12,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule NCCCC[C@@H](N)C(=O)N1C[C@@H](O)[C@@H](Cc2cn3ccnc3cn2)C1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCCCC[C@@H](N)C(=O)N1C[C@@H](O)[C@@H](Cc2cn3ccnc3cn2)C1",
"source_props": {
"bbbp": 0.49,
"plogp": -2.87,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@H](Nc2cc(Cl)ccc2C(=O)O)[C@H](O)[C@H](O)[C@@H]1O to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@H](Nc2cc(Cl)ccc2C(=O)O)[C@H](O)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.25,
"plogp": -2.0,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1CC[C@]2(C)[C@H](C[C@H](O)[C@H](O)[C@]23CO3)[C@]1(C)CCC1=CC(=O)O[C@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1CC[C@]2(C)[C@H](C[C@H](O)[C@H](O)[C@]23CO3)[C@]1(C)CCC1=CC(=O)O[C@H]1O",
"source_props": {
"bbbp": 0.19,
"plogp": -3.35,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3c2=O)cc1 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3c2=O)cc1",
"source_props": {
"bbbp": 0.04,
"plogp": -3.93,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule CNC[C@H](C)/C(N)=N/O to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC[C@H](C)/C(N)=N/O",
"source_props": {
"bbbp": 0.41,
"plogp": -2.27,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2cs/c(=N\\N=C3C4CC5CC(C4)CC3C5)n2-c2ccc(Cl)cc2)cc1 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2cs/c(=N\\N=C3C4CC5CC(C4)CC3C5)n2-c2ccc(Cl)cc2)cc1",
"source_props": {
"bbbp": 0.39,
"plogp": -4.96,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)c1C to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)c1C",
"source_props": {
"bbbp": 0.34,
"plogp": -3.89,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule Cc1cn([C@@H]2C[C@H](O)[C@H](O)[C@H](C)O2)c(=O)[nH]c1=O to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cn([C@@H]2C[C@H](O)[C@H](O)[C@H](C)O2)c(=O)[nH]c1=O",
"source_props": {
"bbbp": 0.39,
"plogp": -3.05,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule COc1ccc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)cc1OCCCn1ccnc1C to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)cc1OCCCn1ccnc1C",
"source_props": {
"bbbp": 0.38,
"plogp": -2.4,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C=O)CC(=O)O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C=O)CC(=O)O",
"source_props": {
"bbbp": 0.19,
"plogp": -3.18,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule CC(C)[N@@+]1(C)C[C@@H](C)[C@@H](O)N1C=O to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)[N@@+]1(C)C[C@@H](C)[C@@H](O)N1C=O",
"source_props": {
"bbbp": 0.27,
"plogp": -3.99,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule CN[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@@H](OC)[C@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@@H](OC)[C@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)O",
"source_props": {
"bbbp": 0.19,
"plogp": -2.89,
"qed": 0.15
}
}
},
{
"instruction": "Modify the molecule COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)ccc1OCCCN1CCCCCC1=O to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)ccc1OCCCN1CCCCCC1=O",
"source_props": {
"bbbp": 0.32,
"plogp": -2.58,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule Cc1noc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3[C@H](C(=O)O)[C@H]4C=C[C@H]3O4)cc2)c1C to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1noc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3[C@H](C(=O)O)[C@H]4C=C[C@H]3O4)cc2)c1C",
"source_props": {
"bbbp": 0.46,
"plogp": -1.99,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c(=O)c2nc(Br)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c(=O)c2nc(Br)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"source_props": {
"bbbp": 0.3,
"plogp": -4.24,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule COc1ccccc1CN1CC2(C1)CN(C(=O)CCNC(C)=O)C[C@@H]1C[C@@H](O)CN12 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccccc1CN1CC2(C1)CN(C(=O)CCNC(C)=O)C[C@@H]1C[C@@H](O)CN12",
"source_props": {
"bbbp": 0.42,
"plogp": -2.61,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule C=C1CC[C@H](O)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@]12O to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C1CC[C@H](O)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@]12O",
"source_props": {
"bbbp": 0.47,
"plogp": -2.47,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C)cc3C)[C@@H]2SC1 to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C)cc3C)[C@@H]2SC1",
"source_props": {
"bbbp": 0.07,
"plogp": -2.13,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@@]34CO)C1=CC[C@H]2C1=CC(=O)OC1 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@@]34CO)C1=CC[C@H]2C1=CC(=O)OC1",
"source_props": {
"bbbp": 0.17,
"plogp": -2.0,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule O[C@@H]1[C@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O[C@@H]1[C@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.31,
"plogp": -4.56,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule NC[C@@H]1O[C@H](C(=O)N2CCOCC2)[C@H](O)[C@H](O)[C@H]1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC[C@@H]1O[C@H](C(=O)N2CCOCC2)[C@H](O)[C@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.41,
"plogp": -4.73,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule COc1cc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@H]24)O3)cc(OC)c1OC to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@H]24)O3)cc(OC)c1OC",
"source_props": {
"bbbp": 0.43,
"plogp": -1.8,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(N5CCCCCC5)o4)c(=O)n32)cc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(N5CCCCCC5)o4)c(=O)n32)cc1",
"source_props": {
"bbbp": 0.48,
"plogp": -2.11,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule C=CCNC(=O)C[C@@H]1C(=O)N(Cc2ccc(OC)cc2OC)[C@H](C)[C@@]12CCN(C)C2=O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCNC(=O)C[C@@H]1C(=O)N(Cc2ccc(OC)cc2OC)[C@H](C)[C@@]12CCN(C)C2=O",
"source_props": {
"bbbp": 0.42,
"plogp": -2.01,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule O=C(NCc1ccc2nc[nH]c2c1)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NCc1ccc2nc[nH]c2c1)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2",
"source_props": {
"bbbp": 0.37,
"plogp": -2.02,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule COCC(=O)N1CCN(CC2(O)CCOCC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCC(=O)N1CCN(CC2(O)CCOCC2)C[C@](O)(COc2ccc(C)c(C)c2)C1",
"source_props": {
"bbbp": 0.37,
"plogp": -4.86,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2coc3c(OC)c(OC)cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)c3c2=O)cc1 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2coc3c(OC)c(OC)cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)c3c2=O)cc1",
"source_props": {
"bbbp": 0.1,
"plogp": -4.03,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)[C@H](CCc1ccccc1)N[C@@H]1CCCN2CCC[C@H](C(=O)O)N2C1=O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H]1CCCN2CCC[C@H](C(=O)O)N2C1=O",
"source_props": {
"bbbp": 0.33,
"plogp": -4.44,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule COC(=O)/C(=N/NC(=S)NN)[C@H](C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccccc2nc1O to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)/C(=N/NC(=S)NN)[C@H](C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccccc2nc1O",
"source_props": {
"bbbp": 0.39,
"plogp": -2.51,
"qed": 0.06
}
}
},
{
"instruction": "Modify the molecule COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1",
"source_props": {
"bbbp": 0.12,
"plogp": -1.95,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule CC[C@H]1Oc2ccc(NC(=O)c3ccc(C#N)cc3)cc2CN(Cc2ccc3c(c2)OCO3)C1=O to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H]1Oc2ccc(NC(=O)c3ccc(C#N)cc3)cc2CN(Cc2ccc3c(c2)OCO3)C1=O",
"source_props": {
"bbbp": 0.37,
"plogp": -1.99,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule Nc1nc(O)c2nc(SCc3ccccc3)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc(O)c2nc(SCc3ccccc3)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1",
"source_props": {
"bbbp": 0.25,
"plogp": -2.38,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1",
"source_props": {
"bbbp": 0.17,
"plogp": -2.57,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule CCN(C(=O)CNC(=O)[C@H](CC[S@](C)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccc(F)cc1)C(N)=O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(C(=O)CNC(=O)[C@H](CC[S@](C)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccc(F)cc1)C(N)=O",
"source_props": {
"bbbp": 0.31,
"plogp": -2.73,
"qed": 0.19
}
}
},
{
"instruction": "Modify the molecule COc1cc(COc2ccc(CN(C(=O)c3sccc3C)[C@H]3CCCCNC3=O)cc2)cc(OC)c1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(COc2ccc(CN(C(=O)c3sccc3C)[C@H]3CCCCNC3=O)cc2)cc(OC)c1",
"source_props": {
"bbbp": 0.19,
"plogp": -1.56,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule COC(=O)c1ccc(CN2CCc3nnc(CCNC(=O)c4ccc(OC)cc4)n3CC2)cc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)c1ccc(CN2CCc3nnc(CCNC(=O)c4ccc(OC)cc4)n3CC2)cc1",
"source_props": {
"bbbp": 0.46,
"plogp": -2.62,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OCC3 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OCC3",
"source_props": {
"bbbp": 0.39,
"plogp": -2.7,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule Cc1cccc[n+]1CC(P(=O)(O)O)P(=O)(O)O to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cccc[n+]1CC(P(=O)(O)O)P(=O)(O)O",
"source_props": {
"bbbp": 0.41,
"plogp": -2.05,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule Nc1c(C(=O)O)ccc[n+]1[O-] to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1c(C(=O)O)ccc[n+]1[O-]",
"source_props": {
"bbbp": 0.44,
"plogp": -1.64,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule O=C(CCCN1CCCCCC1)N[C@@H](CO)C(=O)O to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CCCN1CCCCCC1)N[C@@H](CO)C(=O)O",
"source_props": {
"bbbp": 0.31,
"plogp": -4.06,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule Cc1cc(C[C@@H]2CN(C(=O)c3ccc(-c4nc[nH]n4)cc3)C[C@H]2O)n[nH]1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(C[C@@H]2CN(C(=O)c3ccc(-c4nc[nH]n4)cc3)C[C@H]2O)n[nH]1",
"source_props": {
"bbbp": 0.15,
"plogp": -1.63,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule C[C@@]1(O)C[C@@H](O)[C@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@@H]21 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@]1(O)C[C@@H](O)[C@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@@H]21",
"source_props": {
"bbbp": 0.39,
"plogp": -4.61,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule CCSC[C@@H](C)NCc1nc(O)n[nH]1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCSC[C@@H](C)NCc1nc(O)n[nH]1",
"source_props": {
"bbbp": 0.41,
"plogp": -1.88,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule C[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2",
"source_props": {
"bbbp": 0.39,
"plogp": -1.69,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule COc1ccc(OC)c([C@@H]2SCC(=O)N(CC(=O)NC[C@@H]3CCCO3)c3c2c(-c2ccccc2)nn3-c2ccc(F)cc2)c1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(OC)c([C@@H]2SCC(=O)N(CC(=O)NC[C@@H]3CCCO3)c3c2c(-c2ccccc2)nn3-c2ccc(F)cc2)c1",
"source_props": {
"bbbp": 0.36,
"plogp": -2.01,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1O[C@H](n2nc(SCc3cn([C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(=O)nc3O)c(=O)nc2O)[C@H](OC(C)=O)[C@H]1OC(C)=O to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1O[C@H](n2nc(SCc3cn([C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(=O)nc3O)c(=O)nc2O)[C@H](OC(C)=O)[C@H]1OC(C)=O",
"source_props": {
"bbbp": 0.37,
"plogp": -5.24,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule COc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)ccc1OCCCn1cccn1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)ccc1OCCCn1cccn1",
"source_props": {
"bbbp": 0.29,
"plogp": -2.93,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule NC1=Nc2nc3cc4c(cc3n2[C@H](c2ccc(OCc3cccc(F)c3)cc2)N1)OCCCO4 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC1=Nc2nc3cc4c(cc3n2[C@H](c2ccc(OCc3cccc(F)c3)cc2)N1)OCCCO4",
"source_props": {
"bbbp": 0.25,
"plogp": -2.6,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule CCOc1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1",
"source_props": {
"bbbp": 0.44,
"plogp": -2.1,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule CC[C@@H](C)NC(=O)[C@H]1CSCN1S(=O)(=O)c1cnc2[nH]c(=O)[nH]c(=O)c2c1 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@@H](C)NC(=O)[C@H]1CSCN1S(=O)(=O)c1cnc2[nH]c(=O)[nH]c(=O)c2c1",
"source_props": {
"bbbp": 0.15,
"plogp": -2.48,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule C=CCn1c(=O)[nH]c(O)c(C2=NN[C@H](c3cccc([N+](=O)[O-])c3)C2)c1=O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCn1c(=O)[nH]c(O)c(C2=NN[C@H](c3cccc([N+](=O)[O-])c3)C2)c1=O",
"source_props": {
"bbbp": 0.42,
"plogp": -1.57,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H]1CCCCNC1=O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H]1CCCCNC1=O",
"source_props": {
"bbbp": 0.36,
"plogp": -4.71,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule COc1ccc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)cc1OCCCn1cccn1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)cc1OCCCn1cccn1",
"source_props": {
"bbbp": 0.38,
"plogp": -2.74,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule Nc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.47,
"plogp": -4.63,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule N=C(N)NCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C(N)NCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O",
"source_props": {
"bbbp": 0.19,
"plogp": -3.86,
"qed": 0.08
}
}
},
{
"instruction": "Modify the molecule CSCC[C@@H](C(=O)O)N(C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)N=O to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CSCC[C@@H](C(=O)O)N(C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)N=O",
"source_props": {
"bbbp": 0.28,
"plogp": -5.0,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@H](N)C(=O)O)[C@H]2SC1 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@H](N)C(=O)O)[C@H]2SC1",
"source_props": {
"bbbp": 0.15,
"plogp": -2.99,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule OC1=N[C@@H](C(O)=Nc2ccc(-c3nc[nH]n3)cc2F)CCCC1 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC1=N[C@@H](C(O)=Nc2ccc(-c3nc[nH]n3)cc2F)CCCC1",
"source_props": {
"bbbp": 0.38,
"plogp": -4.17,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CCCNC(=O)CN1C(=O)CS[C@@H](c2ccccc2C)c2c(C(C)(C)C)nn(-c3ccc(OC)cc3)c21 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCNC(=O)CN1C(=O)CS[C@@H](c2ccccc2C)c2c(C(C)(C)C)nn(-c3ccc(OC)cc3)c21",
"source_props": {
"bbbp": 0.38,
"plogp": -1.55,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@H](Oc2ccc(-c3n[nH]cc3-c3ccc4c(c3)OCCO4)c(O)c2)[C@@H](O)[C@H](O)[C@@H]1O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@H](Oc2ccc(-c3n[nH]cc3-c3ccc4c(c3)OCCO4)c(O)c2)[C@@H](O)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.08,
"plogp": -2.56,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@@H]2CC[C@]3(C)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1O to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@@H]2CC[C@]3(C)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1O",
"source_props": {
"bbbp": 0.09,
"plogp": -2.76,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O",
"source_props": {
"bbbp": 0.13,
"plogp": -1.94,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3ccc4nc(CC(C)C)[nH]c4c3)c(=O)cc1[C@H](NC(C)=O)CC2 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3ccc4nc(CC(C)C)[nH]c4c3)c(=O)cc1[C@H](NC(C)=O)CC2",
"source_props": {
"bbbp": 0.35,
"plogp": -2.16,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)[C@@H](CO)NC(=O)CCc1c(C)[nH]c2ncnn2c1=O to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)[C@@H](CO)NC(=O)CCc1c(C)[nH]c2ncnn2c1=O",
"source_props": {
"bbbp": 0.47,
"plogp": -2.21,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule CCO[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCO[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O",
"source_props": {
"bbbp": 0.49,
"plogp": -4.6,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule COc1cccc(CO[C@H]2CN(CC(C)C)C(=O)CN(C(=O)c3ccc4[nH]c(C)nc4c3)C2)c1 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cccc(CO[C@H]2CN(CC(C)C)C(=O)CN(C(=O)c3ccc4[nH]c(C)nc4c3)C2)c1",
"source_props": {
"bbbp": 0.3,
"plogp": -2.69,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C",
"source_props": {
"bbbp": 0.07,
"plogp": -5.06,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule Cc1cn([C@@H]2C[C@@H](CNC(=O)CC(C)(C)CC(=O)O)[C@@H](O)[C@@H]2O)c(O)nc1=O to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cn([C@@H]2C[C@@H](CNC(=O)CC(C)(C)CC(=O)O)[C@@H](O)[C@@H]2O)c(O)nc1=O",
"source_props": {
"bbbp": 0.34,
"plogp": -3.22,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule CN(C)c1cc[n+](-c2nc(NC(=O)C(F)(F)F)nc3c2ncn3[C@H]2C[C@H](O)[C@H](CO)O2)cc1 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)c1cc[n+](-c2nc(NC(=O)C(F)(F)F)nc3c2ncn3[C@H]2C[C@H](O)[C@H](CO)O2)cc1",
"source_props": {
"bbbp": 0.39,
"plogp": -2.72,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@]1([C@H]2CCc3cc(OC)ccc3C2=O)N=C(S)NC(=O)[C@H]1C#N to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@]1([C@H]2CCc3cc(OC)ccc3C2=O)N=C(S)NC(=O)[C@H]1C#N",
"source_props": {
"bbbp": 0.49,
"plogp": -2.33,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule COc1ccccc1N1CCN(C(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)CC1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccccc1N1CCN(C(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)CC1",
"source_props": {
"bbbp": 0.48,
"plogp": -2.56,
"qed": 0.32
}
}
},
{
"instruction": "Modify the molecule COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)CN(CCc2ccc(OC)c(OC)c2)C(=O)[C@@H](C)O3)c1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)CN(CCc2ccc(OC)c(OC)c2)C(=O)[C@@H](C)O3)c1",
"source_props": {
"bbbp": 0.48,
"plogp": -1.83,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O)c2cc1C to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O)c2cc1C",
"source_props": {
"bbbp": 0.1,
"plogp": -3.83,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule COc1ccc(/C=C\\[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)N2CCN(C(C)=O)CC2)cc1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(/C=C\\[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)N2CCN(C(C)=O)CC2)cc1",
"source_props": {
"bbbp": 0.15,
"plogp": -2.87,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule O=C(O)c1ccc(-c2ccc(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)o2)cc1Cl to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)c1ccc(-c2ccc(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)o2)cc1Cl",
"source_props": {
"bbbp": 0.15,
"plogp": -4.2,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule COC(=O)c1cccc(CN2C[C@H]3C[C@@H](O)CN3C3(C2)CN(C(=O)CCO)C3)c1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)c1cccc(CN2C[C@H]3C[C@@H](O)CN3C3(C2)CN(C(=O)CCO)C3)c1",
"source_props": {
"bbbp": 0.39,
"plogp": -2.93,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule CC(=N/C(O)=C(\\Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=N/C(O)=C(\\Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O",
"source_props": {
"bbbp": 0.13,
"plogp": -2.04,
"qed": 0.03
}
}
},
{
"instruction": "Modify the molecule NC(=O)c1n[nH]c([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)n1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(=O)c1n[nH]c([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)n1",
"source_props": {
"bbbp": 0.45,
"plogp": -4.85,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule CN1C(=S)N[C@H]2[C@H](O)[C@H](O)[C@H](CO)O[C@@H]21 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN1C(=S)N[C@H]2[C@H](O)[C@H](O)[C@H](CO)O[C@@H]21",
"source_props": {
"bbbp": 0.44,
"plogp": -4.91,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1CN(S(=O)(=O)c2cn[nH]c2)C[C@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1CN(S(=O)(=O)c2cn[nH]c2)C[C@H]1O",
"source_props": {
"bbbp": 0.23,
"plogp": -3.3,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O",
"source_props": {
"bbbp": 0.05,
"plogp": -4.26,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule CO[C@@H]1[C@@H](CO)O[C@H](n2cnc3c(=S)[nH]c(N)nc32)[C@@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@@H]1[C@@H](CO)O[C@H](n2cnc3c(=S)[nH]c(N)nc32)[C@@H]1O",
"source_props": {
"bbbp": 0.48,
"plogp": -3.25,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule CCOc1cc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCCOC)ccc1O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1cc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCCOC)ccc1O",
"source_props": {
"bbbp": 0.1,
"plogp": -2.24,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule CSCC[C@H]1NC(=O)c2cc(NC(=O)c3cc(-c4cccnc4)n[nH]3)ccc2NC1=O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CSCC[C@H]1NC(=O)c2cc(NC(=O)c3cc(-c4cccnc4)n[nH]3)ccc2NC1=O",
"source_props": {
"bbbp": 0.29,
"plogp": -3.41,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule O=C(O)[C@H]1[C@H]2[C@@H]3C[C@@H]4[C@H]([C@H]3[C@H]1C(=O)O)[C@H]24 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)[C@H]1[C@H]2[C@@H]3C[C@@H]4[C@H]([C@H]3[C@H]1C(=O)O)[C@H]24",
"source_props": {
"bbbp": 0.49,
"plogp": -4.45,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule COc1cc(CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc(OC)c1OC to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc(OC)c1OC",
"source_props": {
"bbbp": 0.47,
"plogp": -5.23,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NC[C@H]2CCCO2)C(=O)CS[C@H]3c2ccccc2Cl)cc1 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NC[C@H]2CCCO2)C(=O)CS[C@H]3c2ccccc2Cl)cc1",
"source_props": {
"bbbp": 0.36,
"plogp": -1.57,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule O=C(Nc1cccnc1)N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(CN2CCOCC2)nn1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(Nc1cccnc1)N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(CN2CCOCC2)nn1",
"source_props": {
"bbbp": 0.39,
"plogp": -2.73,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule Cc1cc[n+](-c2nc(O)[nH]c(=O)c2[N+](=O)[O-])cc1 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc[n+](-c2nc(O)[nH]c(=O)c2[N+](=O)[O-])cc1",
"source_props": {
"bbbp": 0.46,
"plogp": -1.87,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule Cn1cc([C@H](O)C[C@@H]2CCCN2C(=O)c2nc(-c3ccccc3)n3c2CCCCC3)cn1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1cc([C@H](O)C[C@@H]2CCCN2C(=O)c2nc(-c3ccccc3)n3c2CCCCC3)cn1",
"source_props": {
"bbbp": 0.49,
"plogp": -2.91,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule Cc1cn([C@H]2C[C@@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cn([C@H]2C[C@@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O",
"source_props": {
"bbbp": 0.41,
"plogp": -2.68,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O",
"source_props": {
"bbbp": 0.02,
"plogp": -1.59,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule CCCCCO[C@H]1[C@@H]([C@H](O)CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)O[C@@H]2OC(C)(C)O[C@H]12 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCCCO[C@H]1[C@@H]([C@H](O)CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)O[C@@H]2OC(C)(C)O[C@H]12",
"source_props": {
"bbbp": 0.45,
"plogp": -3.4,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule COc1cc2occ(-c3ccc(O[C@@H]4O[C@@H](CO[C@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)c(O)c3)c(=O)c2c(OC)c1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2occ(-c3ccc(O[C@@H]4O[C@@H](CO[C@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)c(O)c3)c(=O)c2c(OC)c1O",
"source_props": {
"bbbp": 0.09,
"plogp": -5.15,
"qed": 0.12
}
}
},
{
"instruction": "Modify the molecule C/C=C(\\C)C(=O)O[C@H]1[C@@H]2[C@@]3(C)CC[C@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)C[C@@H]3CC[C@]23O[C@@]32CC[C@H](C(C)=O)[C@@]2(C)[C@@H]1OC(C)=O to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C/C=C(\\C)C(=O)O[C@H]1[C@@H]2[C@@]3(C)CC[C@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)C[C@@H]3CC[C@]23O[C@@]32CC[C@H](C(C)=O)[C@@]2(C)[C@@H]1OC(C)=O",
"source_props": {
"bbbp": 0.38,
"plogp": -3.36,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2cc3c(c(OC)c2)OCCN(C(=O)Cn2nc(Cc4ccccc4)c4ccccc4c2=O)C3)nn1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2cc3c(c(OC)c2)OCCN(C(=O)Cn2nc(Cc4ccccc4)c4ccccc4c2=O)C3)nn1",
"source_props": {
"bbbp": 0.36,
"plogp": -2.02,
"qed": 0.29
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)N(C(=O)COC(=O)C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC)[C@H]1CCS(=O)(=O)C1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)N(C(=O)COC(=O)C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC)[C@H]1CCS(=O)(=O)C1",
"source_props": {
"bbbp": 0.29,
"plogp": -1.94,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule Oc1ccc2c(c1O)CNC[C@H]2O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Oc1ccc2c(c1O)CNC[C@H]2O",
"source_props": {
"bbbp": 0.15,
"plogp": -1.72,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule Nc1nc(-c2cccc(C(=O)N3CCc4n[nH]cc4C3)c2)cc(=NCCO)[nH]1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc(-c2cccc(C(=O)N3CCc4n[nH]cc4C3)c2)cc(=NCCO)[nH]1",
"source_props": {
"bbbp": 0.35,
"plogp": -1.67,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1",
"source_props": {
"bbbp": 0.05,
"plogp": -3.73,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule Nc1c2[nH]nc([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2nc[n+]1[O-] to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1c2[nH]nc([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2nc[n+]1[O-]",
"source_props": {
"bbbp": 0.43,
"plogp": -5.45,
"qed": 0.29
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1NCC[C@@H]1CO to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1NCC[C@@H]1CO",
"source_props": {
"bbbp": 0.45,
"plogp": -2.36,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1C[C@]2(C[C@](C)(C(=O)CSc3nnc(-c4ccccc4Cl)[nH]3)OC2=O)C(=O)O1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1C[C@]2(C[C@](C)(C(=O)CSc3nnc(-c4ccccc4Cl)[nH]3)OC2=O)C(=O)O1",
"source_props": {
"bbbp": 0.3,
"plogp": -1.51,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule CN(C/C=C/C#CC(C)(C)CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)Cc1cccc2ccccc12 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C/C=C/C#CC(C)(C)CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)Cc1cccc2ccccc12",
"source_props": {
"bbbp": 0.47,
"plogp": -1.77,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule O=C(NC[C@]1(O)CCN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@H]1O)c1cnc[nH]1 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NC[C@]1(O)CCN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@H]1O)c1cnc[nH]1",
"source_props": {
"bbbp": 0.15,
"plogp": -2.19,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule CC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1",
"source_props": {
"bbbp": 0.33,
"plogp": -4.43,
"qed": 0.08
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)NC(=O)c1cn(CCN2CCN(C(=O)CNC(=O)CNC(=O)Cn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)NC(=O)c1cn(CCN2CCN(C(=O)CNC(=O)CNC(=O)Cn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O",
"source_props": {
"bbbp": 0.33,
"plogp": -5.12,
"qed": 0.11
}
}
},
{
"instruction": "Modify the molecule O=C(O)C[C@H](CCc1ccccc1)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)C[C@H](CCc1ccccc1)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.46,
"plogp": -2.75,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule OCc1cn(C[C@H]2OC[C@H](O)[C@H]2NCC2CC2)nn1 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OCc1cn(C[C@H]2OC[C@H](O)[C@H]2NCC2CC2)nn1",
"source_props": {
"bbbp": 0.4,
"plogp": -3.44,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@]12[C@@H](OC(C)=O)C[C@H](OC(C)=O)C[C@]1(O)CC[C@H]1[C@H]2[C@@H](OC(C)=O)C[C@@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@]12[C@@H](OC(C)=O)C[C@H](OC(C)=O)C[C@]1(O)CC[C@H]1[C@H]2[C@@H](OC(C)=O)C[C@@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O",
"source_props": {
"bbbp": 0.34,
"plogp": -2.88,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule O=C1[C@H]2C[C@@H]3[C@@H]4CC[C@@H]2[C@@H]4[C@@H]13 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@H]2C[C@@H]3[C@@H]4CC[C@@H]2[C@@H]4[C@@H]13",
"source_props": {
"bbbp": 0.48,
"plogp": -3.03,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule O=C(NCc1nnc2c(O)nccn12)c1cnc[nH]1 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NCc1nnc2c(O)nccn12)c1cnc[nH]1",
"source_props": {
"bbbp": 0.43,
"plogp": -1.82,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule Cc1c[nH]ccc1=NCCNC(=O)[C@@H]1NCCc2nc[nH]c21 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1c[nH]ccc1=NCCNC(=O)[C@@H]1NCCc2nc[nH]c21",
"source_props": {
"bbbp": 0.32,
"plogp": -2.92,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule C=C1C[S@@](=O)[C@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1 to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C1C[S@@](=O)[C@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1",
"source_props": {
"bbbp": 0.14,
"plogp": -1.85,
"qed": 0.19
}
}
},
{
"instruction": "Modify the molecule CON(C)S(=O)(=O)c1ccc(C(=O)Nn2cn[nH]c2=O)cc1 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CON(C)S(=O)(=O)c1ccc(C(=O)Nn2cn[nH]c2=O)cc1",
"source_props": {
"bbbp": 0.36,
"plogp": -1.68,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule Cc1cc2[nH]c(=S)n([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2cc1C to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc2[nH]c(=S)n([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2cc1C",
"source_props": {
"bbbp": 0.48,
"plogp": -1.66,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O",
"source_props": {
"bbbp": 0.11,
"plogp": -2.58,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule CC(C)S(=O)(=O)NC1=NCN(CCN(C)C)CN1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)S(=O)(=O)NC1=NCN(CCN(C)C)CN1",
"source_props": {
"bbbp": 0.41,
"plogp": -2.19,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule COc1ccc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)cc1OCCn1cc(C)cn1 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)cc1OCCn1cc(C)cn1",
"source_props": {
"bbbp": 0.34,
"plogp": -2.84,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@@H](n2cnc3c(NCCc4ccc(O)c(O)c4)ncnc32)[C@@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@@H](n2cnc3c(NCCc4ccc(O)c(O)c4)ncnc32)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.29,
"plogp": -2.62,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule COCCn1cnc2cc(C(=O)N(C)[C@H]3CC[C@@](O)(Cn4cc(C)c(O)nc4=O)[C@H](O)C3)ccc21 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCn1cnc2cc(C(=O)N(C)[C@H]3CC[C@@](O)(Cn4cc(C)c(O)nc4=O)[C@H](O)C3)ccc21",
"source_props": {
"bbbp": 0.33,
"plogp": -2.54,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule CCc1ccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCc1ccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1",
"source_props": {
"bbbp": 0.43,
"plogp": -2.21,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule CC(=O)N1CCC(NC[C@H]2O[C@@H]3C[C@@H](CC(=O)NCc4cnn(C)c4)O[C@@H]3[C@@H]2O)CC1 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N1CCC(NC[C@H]2O[C@@H]3C[C@@H](CC(=O)NCc4cnn(C)c4)O[C@@H]3[C@@H]2O)CC1",
"source_props": {
"bbbp": 0.22,
"plogp": -3.27,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule O=C(O)CCC(=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)CCC(=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O",
"source_props": {
"bbbp": 0.39,
"plogp": -2.56,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule CS(=O)(=O)NC[C@]1(O)CCN(C(=O)c2cncnc2)C[C@H]1O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CS(=O)(=O)NC[C@]1(O)CCN(C(=O)c2cncnc2)C[C@H]1O",
"source_props": {
"bbbp": 0.45,
"plogp": -3.66,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule CCOc1ccc([C@@H](C)NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)cc1OCC to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1ccc([C@@H](C)NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)cc1OCC",
"source_props": {
"bbbp": 0.43,
"plogp": -1.58,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule OC1CCN([C@H]2CNC[C@@H]2O)CC1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC1CCN([C@H]2CNC[C@@H]2O)CC1",
"source_props": {
"bbbp": 0.23,
"plogp": -2.88,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule COc1ccc(C(=O)O[C@H]2[C@@H]3O[C@]3(CO)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C[C@@H]23)cc1OC to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(C(=O)O[C@H]2[C@@H]3O[C@]3(CO)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C[C@@H]23)cc1OC",
"source_props": {
"bbbp": 0.35,
"plogp": -4.89,
"qed": 0.19
}
}
},
{
"instruction": "Modify the molecule COc1cccc(OC)c1-c1nn(-c2cccc(C)c2C)c2c1[C@@H](c1ccsc1)SCC(=O)N2CC(=O)NC[C@H]1CCCO1 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cccc(OC)c1-c1nn(-c2cccc(C)c2C)c2c1[C@@H](c1ccsc1)SCC(=O)N2CC(=O)NC[C@H]1CCCO1",
"source_props": {
"bbbp": 0.46,
"plogp": -2.0,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@H](OC(C)=O)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@H](OC(C)=O)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"bbbp": 0.38,
"plogp": -5.08,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule CC(C)=CC/C=C(/C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)=CC/C=C(/C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C",
"source_props": {
"bbbp": 0.16,
"plogp": -3.01,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule CN(C)c1ccc(/C=N/Nc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)c1ccc(/C=N/Nc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1",
"source_props": {
"bbbp": 0.11,
"plogp": -3.28,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule O=c1c(-c2ccccc2F)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(-c2ccccc2F)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12",
"source_props": {
"bbbp": 0.39,
"plogp": -1.73,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O)c2cc1C to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O)c2cc1C",
"source_props": {
"bbbp": 0.11,
"plogp": -3.83,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule CCOc1ccc(CNC(=O)CNC(=O)[C@]2(C)CN(S(C)(=O)=O)CC(=O)N2C)cc1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1ccc(CNC(=O)CNC(=O)[C@]2(C)CN(S(C)(=O)=O)CC(=O)N2C)cc1",
"source_props": {
"bbbp": 0.25,
"plogp": -1.95,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@]2(C[C@@H](O)[C@H](c3ccccc3)NC2=O)C1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@]2(C[C@@H](O)[C@H](c3ccccc3)NC2=O)C1",
"source_props": {
"bbbp": 0.13,
"plogp": -2.72,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule O[C@@H]1CO[C@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O[C@@H]1CO[C@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.3,
"plogp": -3.54,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.27,
"plogp": -4.06,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule COC(=O)CCc1ccc2c(c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[C@H](C(C)(C)O)O2 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)CCc1ccc2c(c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[C@H](C(C)(C)O)O2",
"source_props": {
"bbbp": 0.27,
"plogp": -3.67,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC",
"source_props": {
"bbbp": 0.1,
"plogp": -2.21,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule CCOc1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1",
"source_props": {
"bbbp": 0.3,
"plogp": -3.31,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule Oc1ccc(/C=N\\NC(=S)N[C@@H]2C[C@@H]3C[C@@H]2[C@H]2C=CC[C@H]32)c(O)c1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Oc1ccc(/C=N\\NC(=S)N[C@@H]2C[C@@H]3C[C@@H]2[C@H]2C=CC[C@H]32)c(O)c1",
"source_props": {
"bbbp": 0.44,
"plogp": -2.03,
"qed": 0.29
}
}
},
{
"instruction": "Modify the molecule COc1ccc(C(=O)Cn2c(N(CCO)CCO)nc3c2c(=O)n(C)c(=O)n3C)cc1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(C(=O)Cn2c(N(CCO)CCO)nc3c2c(=O)n(C)c(=O)n3C)cc1",
"source_props": {
"bbbp": 0.41,
"plogp": -1.7,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule COc1ccc(NC(=O)CN(C)C(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)cc1 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(NC(=O)CN(C)C(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)cc1",
"source_props": {
"bbbp": 0.45,
"plogp": -2.13,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)C[N@+]12CCCC[C@@H]1[C@H](CO)CCC2 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)C[N@+]12CCCC[C@@H]1[C@H](CO)CCC2",
"source_props": {
"bbbp": 0.26,
"plogp": -1.86,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1",
"source_props": {
"bbbp": 0.42,
"plogp": -2.68,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CNC(=O)OCc1ccccc1 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CNC(=O)OCc1ccccc1",
"source_props": {
"bbbp": 0.37,
"plogp": -2.43,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule N=c1[nH]cc(-c2nonc2-c2c[nH]c(=N)s2)s1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=c1[nH]cc(-c2nonc2-c2c[nH]c(=N)s2)s1",
"source_props": {
"bbbp": 0.19,
"plogp": -2.46,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule C[C@]1(NC(=O)c2cc3c(nc2O)CCCC3)CC2(CCNCC2)OC[C@@H]1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]1(NC(=O)c2cc3c(nc2O)CCCC3)CC2(CCNCC2)OC[C@@H]1O",
"source_props": {
"bbbp": 0.45,
"plogp": -2.65,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule C=C/C=c1\\c(=C/C)c(O)c(C2=NNC(=O)/C2=C\\Nc2ccncc2)c(=O)n1C to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C/C=c1\\c(=C/C)c(O)c(C2=NNC(=O)/C2=C\\Nc2ccncc2)c(=O)n1C",
"source_props": {
"bbbp": 0.35,
"plogp": -2.28,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule Cn1c(=O)c2ncn([C@H]3CN(C(=O)CCc4nc5ccccc5[nH]4)C[C@@H]3O)c2n(C)c1=O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1c(=O)c2ncn([C@H]3CN(C(=O)CCc4nc5ccccc5[nH]4)C[C@@H]3O)c2n(C)c1=O",
"source_props": {
"bbbp": 0.28,
"plogp": -2.44,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule CS(=O)(=O)C[C@H](O)CN1CCN(C[C@@H](O)CS(=O)(=O)O)CC1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CS(=O)(=O)C[C@H](O)CN1CCN(C[C@@H](O)CS(=O)(=O)O)CC1",
"source_props": {
"bbbp": 0.29,
"plogp": -3.86,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule NC[C@@H](O)CN1CCC1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC[C@@H](O)CN1CCC1",
"source_props": {
"bbbp": 0.38,
"plogp": -1.74,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@]12[C@@H]3[C@@H]4[C@@H]1[C@@H]1[C@@H]4[C@]3(N)[C@H]12 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@]12[C@@H]3[C@@H]4[C@@H]1[C@@H]1[C@@H]4[C@]3(N)[C@H]12",
"source_props": {
"bbbp": 0.32,
"plogp": -4.86,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@H](CC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@H](CC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
"source_props": {
"bbbp": 0.17,
"plogp": -1.66,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule CCc1nccn1CCOc1cc(CN2CCN(C(=O)COC)C[C@@](O)(COc3ccc(F)cc3)C2)ccc1OC to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCc1nccn1CCOc1cc(CN2CCN(C(=O)COC)C[C@@](O)(COc3ccc(F)cc3)C2)ccc1OC",
"source_props": {
"bbbp": 0.45,
"plogp": -3.37,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1ccc(S(=O)(=O)/N=C2\\CCCCCN2)cc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1ccc(S(=O)(=O)/N=C2\\CCCCCN2)cc1",
"source_props": {
"bbbp": 0.37,
"plogp": -2.43,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCOCC1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCOCC1",
"source_props": {
"bbbp": 0.26,
"plogp": -3.99,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CCC[C@H](CNC(=O)c1ccc(S(=O)(=O)NC)o1)NC(=O)c1ccc(S(=O)(=O)NC)o1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCC[C@H](CNC(=O)c1ccc(S(=O)(=O)NC)o1)NC(=O)c1ccc(S(=O)(=O)NC)o1",
"source_props": {
"bbbp": 0.28,
"plogp": -1.78,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule O=C1C=C(O)/C(=N\\O)C=C1NO to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1C=C(O)/C(=N\\O)C=C1NO",
"source_props": {
"bbbp": 0.23,
"plogp": -2.47,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule Cc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N3CCOCC3)c(N3CCN(c4cccc(C)c4C)CC3)cc1O2 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N3CCOCC3)c(N3CCN(c4cccc(C)c4C)CC3)cc1O2",
"source_props": {
"bbbp": 0.41,
"plogp": -1.7,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@@]1(O)C3 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@@]1(O)C3",
"source_props": {
"bbbp": 0.26,
"plogp": -4.26,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule CC(=O)O[C@H]1C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]2(O)[C@@H]2CC[C@]3(O)C[C@H](OC(C)=O)C[C@H](O)[C@]3(CO)[C@@H]12 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)O[C@H]1C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]2(O)[C@@H]2CC[C@]3(O)C[C@H](OC(C)=O)C[C@H](O)[C@]3(CO)[C@@H]12",
"source_props": {
"bbbp": 0.17,
"plogp": -3.6,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](CSCC(F)(F)F)NS2(=O)=O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](CSCC(F)(F)F)NS2(=O)=O",
"source_props": {
"bbbp": 0.18,
"plogp": -1.66,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule Nc1nnc(N)c(N)c1N to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nnc(N)c(N)c1N",
"source_props": {
"bbbp": 0.33,
"plogp": -2.73,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule O=C(O)c1ncoc1C1CNC1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)c1ncoc1C1CNC1",
"source_props": {
"bbbp": 0.45,
"plogp": -1.5,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule CC(C)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NC(C)C)O[C@@H]2[C@@H]1O to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NC(C)C)O[C@@H]2[C@@H]1O",
"source_props": {
"bbbp": 0.45,
"plogp": -2.56,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule C=CCN1C[C@H](C(=O)N2CCc3c(C(=O)NCc4cccs4)c(OC)cc(=O)n3CC2)CC1=O to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCN1C[C@H](C(=O)N2CCc3c(C(=O)NCc4cccs4)c(OC)cc(=O)n3CC2)CC1=O",
"source_props": {
"bbbp": 0.41,
"plogp": -4.42,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CN(C)CCNc1c(NC[C@H](O)CN2CCOCC2)c(=O)c1=O to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)CCNc1c(NC[C@H](O)CN2CCOCC2)c(=O)c1=O",
"source_props": {
"bbbp": 0.41,
"plogp": -2.66,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCc2ccco2)C(=O)CS[C@H]3c2ccc3c(c2)OCO3)cc1 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCc2ccco2)C(=O)CS[C@H]3c2ccc3c(c2)OCO3)cc1",
"source_props": {
"bbbp": 0.3,
"plogp": -1.61,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO",
"source_props": {
"bbbp": 0.23,
"plogp": -4.88,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C=CCC[C@]34C=O)[C@]1(O)C[C@H](O)[C@@H]2c1ccc(=O)oc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C=CCC[C@]34C=O)[C@]1(O)C[C@H](O)[C@@H]2c1ccc(=O)oc1",
"source_props": {
"bbbp": 0.12,
"plogp": -2.41,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule COc1ccc(CCNC(=O)[C@@H](CCSC)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1OC to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(CCNC(=O)[C@@H](CCSC)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1OC",
"source_props": {
"bbbp": 0.42,
"plogp": -2.54,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule CCOc1cccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)c1 to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1cccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)c1",
"source_props": {
"bbbp": 0.27,
"plogp": -2.24,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule COc1ccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c(C(=O)O)c1OC to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c(C(=O)O)c1OC",
"source_props": {
"bbbp": 0.22,
"plogp": -1.54,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule C/N=C(/NCc1cc[nH]n1)N[C@@H]1C[C@@H]1C to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C/N=C(/NCc1cc[nH]n1)N[C@@H]1C[C@@H]1C",
"source_props": {
"bbbp": 0.49,
"plogp": -2.73,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule O=C(CSC[C@@H](O)[C@@H](O)CSCC(=O)NC1CC1)NC1CC1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CSC[C@@H](O)[C@@H](O)CSCC(=O)NC1CC1)NC1CC1",
"source_props": {
"bbbp": 0.43,
"plogp": -2.13,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N([C@H](C(=O)O)C(C)C)C(=O)[C@H]45)[C@H]23)cc1 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N([C@H](C(=O)O)C(C)C)C(=O)[C@H]45)[C@H]23)cc1",
"source_props": {
"bbbp": 0.45,
"plogp": -1.75,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3cc([N+](=O)[O-])nc3C)[C@@H]2SC1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3cc([N+](=O)[O-])nc3C)[C@@H]2SC1",
"source_props": {
"bbbp": 0.25,
"plogp": -2.7,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.15,
"plogp": -1.97,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(O)[nH]c(=O)n(C2CCCCCC2)c1=O to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(O)[nH]c(=O)n(C2CCCCCC2)c1=O",
"source_props": {
"bbbp": 0.48,
"plogp": -3.34,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)c1nc2ccccc2[nH]1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)c1nc2ccccc2[nH]1",
"source_props": {
"bbbp": 0.37,
"plogp": -2.36,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule Cc1ccc(SCc2cn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c(=O)[nH]c2=O)cc1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc(SCc2cn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c(=O)[nH]c2=O)cc1",
"source_props": {
"bbbp": 0.23,
"plogp": -2.29,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@H](CO)[C@@H]2CO[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@H](CO)[C@@H]2CO[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O",
"source_props": {
"bbbp": 0.17,
"plogp": -2.98,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule C[C@H]1CCCCC[N+]12CC[N+]1(CCCCC[C@H]1C)CC2 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1CCCCC[N+]12CC[N+]1(CCCCC[C@H]1C)CC2",
"source_props": {
"bbbp": 0.14,
"plogp": -5.0,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CC[C@H](O)[C@@H]1CCCN1 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](O)[C@@H]1CCCN1",
"source_props": {
"bbbp": 0.37,
"plogp": -1.68,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule COc1ccc(S(=O)(=O)NCCN[C@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(S(=O)(=O)NCCN[C@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O",
"source_props": {
"bbbp": 0.43,
"plogp": -2.67,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule COc1cc([C@@H]2c3cc4c(c(O[C@H]5O[C@@H](CO)[C@@H](O)[C@H]5O)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc([C@@H]2c3cc4c(c(O[C@H]5O[C@@H](CO)[C@@H](O)[C@H]5O)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC",
"source_props": {
"bbbp": 0.32,
"plogp": -2.77,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc(C(=O)OC)c1 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc(C(=O)OC)c1",
"source_props": {
"bbbp": 0.48,
"plogp": -1.95,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O",
"source_props": {
"bbbp": 0.08,
"plogp": -1.68,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule CC[C@H](O)CNC[C@@H]1CN(C)CCO1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](O)CNC[C@@H]1CN(C)CCO1",
"source_props": {
"bbbp": 0.48,
"plogp": -2.06,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule C[C@]12CC[C@@H](O[C@H]3O[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]12CC[C@@H](O[C@H]3O[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O",
"source_props": {
"bbbp": 0.07,
"plogp": -5.05,
"qed": 0.12
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@H](Nc2ccccc2O)[C@@H](O)[C@H](O)[C@@H]1O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@H](Nc2ccccc2O)[C@@H](O)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.43,
"plogp": -3.17,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.08,
"plogp": -4.5,
"qed": 0.15
}
}
},
{
"instruction": "Modify the molecule COc1cc([C@@H]2c3c(cc(OC)c(O)c3O)C[C@@H](CO)[C@@H]2CO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc([C@@H]2c3c(cc(OC)c(O)c3O)C[C@@H](CO)[C@@H]2CO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O",
"source_props": {
"bbbp": 0.23,
"plogp": -3.73,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule Cc1cc(O)cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(O)cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1",
"source_props": {
"bbbp": 0.16,
"plogp": -5.42,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule Cc1oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c(=O)c1-c1ccccn1 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c(=O)c1-c1ccccn1",
"source_props": {
"bbbp": 0.24,
"plogp": -2.14,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\\C)C(C)C)[C@]12C to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\\C)C(C)C)[C@]12C",
"source_props": {
"bbbp": 0.49,
"plogp": -1.88,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule COC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(C)=O)CCCC1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(C)=O)CCCC1",
"source_props": {
"bbbp": 0.45,
"plogp": -1.96,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule N=C(N)CCN(CCO)CCO to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C(N)CCN(CCO)CCO",
"source_props": {
"bbbp": 0.23,
"plogp": -2.04,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2cn3c(n2)sc2cc(C(=O)N[C@H](C)C45CC6CC(CC(C6)C4)C5)ccc23)cc1 to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2cn3c(n2)sc2cc(C(=O)N[C@H](C)C45CC6CC(CC(C6)C4)C5)ccc23)cc1",
"source_props": {
"bbbp": 0.4,
"plogp": -5.34,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule CCOc1ccc(N(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(=O)(=O)c2ccccc2)cc1 to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1ccc(N(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(=O)(=O)c2ccccc2)cc1",
"source_props": {
"bbbp": 0.46,
"plogp": -4.68,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule COc1cc(CN2CCC[C@](O)(COc3ccc(C)cc3)CC2)ccc1OCCCn1cccn1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(CN2CCC[C@](O)(COc3ccc(C)cc3)CC2)ccc1OCCCn1cccn1",
"source_props": {
"bbbp": 0.49,
"plogp": -1.77,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule CO[C@H](C)[C@](O)(C(=O)OCC1=CC[N@+]2(C)CC[C@H](O)[C@H]12)C(C)C to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@H](C)[C@](O)(C(=O)OCC1=CC[N@+]2(C)CC[C@H](O)[C@H]12)C(C)C",
"source_props": {
"bbbp": 0.09,
"plogp": -3.65,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule C[C@H](O)[C@@H](NC(=O)c1cccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1)C(=O)O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](O)[C@@H](NC(=O)c1cccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1)C(=O)O",
"source_props": {
"bbbp": 0.24,
"plogp": -2.42,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule C[C@@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2",
"source_props": {
"bbbp": 0.47,
"plogp": -2.09,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@H](n2c(NCCc3ccccc3)nc3c(O)ncnc32)[C@@H](O)[C@H]1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@H](n2c(NCCc3ccccc3)nc3c(O)ncnc32)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.32,
"plogp": -2.53,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H](CSC1=CC2=C(C(=O)c3cccc(O)c3C2=O)[C@]2(O)C(=O)[C@H](O)[C@@](C)(O)C[C@]12O)C(=O)O to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H](CSC1=CC2=C(C(=O)c3cccc(O)c3C2=O)[C@]2(O)C(=O)[C@H](O)[C@@](C)(O)C[C@]12O)C(=O)O",
"source_props": {
"bbbp": 0.12,
"plogp": -4.5,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule CN1CCN(C[C@@]2(O)CCCN(C(=O)C3CCN(CCC(N)=O)CC3)CC2)CC1 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN1CCN(C[C@@]2(O)CCCN(C(=O)C3CCN(CCC(N)=O)CC3)CC2)CC1",
"source_props": {
"bbbp": 0.43,
"plogp": -5.23,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule CN1CCCC[C@@H]1CC/C(O)=N/Cc1n[nH]c(=N)o1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN1CCCC[C@@H]1CC/C(O)=N/Cc1n[nH]c(=N)o1",
"source_props": {
"bbbp": 0.45,
"plogp": -1.91,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule CN[C@@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@H]1OC to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN[C@@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@H]1OC",
"source_props": {
"bbbp": 0.11,
"plogp": -1.54,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule CC(C)=CCC1=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)c2ccccc2C1=O to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)=CCC1=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)c2ccccc2C1=O",
"source_props": {
"bbbp": 0.38,
"plogp": -2.34,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule Nc1nc(N)c(S(=O)(=O)O)c(=O)[nH]1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc(N)c(S(=O)(=O)O)c(=O)[nH]1",
"source_props": {
"bbbp": 0.43,
"plogp": -2.75,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule CNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O)NC(=O)OCc1ccccc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O)NC(=O)OCc1ccccc1",
"source_props": {
"bbbp": 0.34,
"plogp": -3.84,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule CC(=O)[C@]1(/N=N/c2ccc(S(=O)(=O)N[C@@H]3NCCS3)cc2)CCOC1=O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)[C@]1(/N=N/c2ccc(S(=O)(=O)N[C@@H]3NCCS3)cc2)CCOC1=O",
"source_props": {
"bbbp": 0.18,
"plogp": -2.47,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(C(=O)C[C@H]1NC(=O)c3ccccc31)CC2 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(C(=O)C[C@H]1NC(=O)c3ccccc31)CC2",
"source_props": {
"bbbp": 0.3,
"plogp": -3.92,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule CC1(C)[C@H](C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@H](NC(=O)Cc3ccccc3)[C@@H]2[S@@]1=O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)[C@H](C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@H](NC(=O)Cc3ccccc3)[C@@H]2[S@@]1=O",
"source_props": {
"bbbp": 0.22,
"plogp": -1.53,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3cccc(Cl)c3Cl)CN2C1=O to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3cccc(Cl)c3Cl)CN2C1=O",
"source_props": {
"bbbp": 0.44,
"plogp": -1.51,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O)[C@H]1O to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.35,
"plogp": -2.7,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule O=c1ccn([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1ccn([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1",
"source_props": {
"bbbp": 0.35,
"plogp": -4.05,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1",
"source_props": {
"bbbp": 0.12,
"plogp": -1.64,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule COc1cc(C(=O)O[C@@H]2[C@@H]3C=CO[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@]3(CO)O[C@H]23)ccc1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(C(=O)O[C@@H]2[C@@H]3C=CO[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@]3(CO)O[C@H]23)ccc1O",
"source_props": {
"bbbp": 0.24,
"plogp": -5.19,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule COc1cc([C@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)ccc1O to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc([C@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)ccc1O",
"source_props": {
"bbbp": 0.36,
"plogp": -2.29,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule COc1ccccc1-c1cc(C(=O)N2CCCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)[nH]n1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccccc1-c1cc(C(=O)N2CCCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)[nH]n1",
"source_props": {
"bbbp": 0.46,
"plogp": -2.72,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule CCN(CCC#N)c1ccc([C@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)c(C)c1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(CCC#N)c1ccc([C@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)c(C)c1",
"source_props": {
"bbbp": 0.4,
"plogp": -3.54,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule COc1cc([C@@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)ccc1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc([C@@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)ccc1O",
"source_props": {
"bbbp": 0.34,
"plogp": -2.29,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1",
"source_props": {
"bbbp": 0.26,
"plogp": -5.28,
"qed": 0.08
}
}
},
{
"instruction": "Modify the molecule OC1=N[C@H]([C@@H]2CCCO2)[C@@H](/N=C(/O)c2cnn3ncccc23)CC1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC1=N[C@H]([C@@H]2CCCO2)[C@@H](/N=C(/O)c2cnn3ncccc23)CC1",
"source_props": {
"bbbp": 0.4,
"plogp": -2.27,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]12 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]12",
"source_props": {
"bbbp": 0.06,
"plogp": -3.83,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O",
"source_props": {
"bbbp": 0.05,
"plogp": -3.47,
"qed": 0.04
}
}
},
{
"instruction": "Modify the molecule Cc1c(O)c(=O)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1c(O)c(=O)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.3,
"plogp": -3.44,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CC(C)Nc1ncc(CN[C@@H](C(=O)O)[C@H](C)O)cn1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)Nc1ncc(CN[C@@H](C(=O)O)[C@H](C)O)cn1",
"source_props": {
"bbbp": 0.44,
"plogp": -1.53,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule CCS[C@H]([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)n1cnc2c(=S)[nH]cnc21 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCS[C@H]([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)n1cnc2c(=S)[nH]cnc21",
"source_props": {
"bbbp": 0.46,
"plogp": -2.3,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule C[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1",
"source_props": {
"bbbp": 0.31,
"plogp": -2.59,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)c1sc(NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)nc1-c1ccccc1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)c1sc(NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)nc1-c1ccccc1",
"source_props": {
"bbbp": 0.48,
"plogp": -2.73,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule CCn1ncnc1[C@H](C)NC(=O)c1cnc(Cn2cncn2)nc1O to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCn1ncnc1[C@H](C)NC(=O)c1cnc(Cn2cncn2)nc1O",
"source_props": {
"bbbp": 0.36,
"plogp": -2.09,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule OC[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N/Nc1nc(O)c2ccccc2n1)=N\\Nc1nc(O)c2ccccc2n1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N/Nc1nc(O)c2ccccc2n1)=N\\Nc1nc(O)c2ccccc2n1",
"source_props": {
"bbbp": 0.13,
"plogp": -2.85,
"qed": 0.11
}
}
},
{
"instruction": "Modify the molecule Cc1nn(C)cc1[C@@H]1[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@H](C)Nc2ncnn21 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nn(C)cc1[C@@H]1[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@H](C)Nc2ncnn21",
"source_props": {
"bbbp": 0.31,
"plogp": -2.31,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule Nc1[nH]c(=O)[nH]c(=O)c1S(N)(=O)=O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1[nH]c(=O)[nH]c(=O)c1S(N)(=O)=O",
"source_props": {
"bbbp": 0.3,
"plogp": -3.24,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule O=C(CNc1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1ccc(N2CCOCC2)cc1 to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CNc1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1ccc(N2CCOCC2)cc1",
"source_props": {
"bbbp": 0.45,
"plogp": -1.79,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule C[N+](C)(C)[C@@H]1CS(=O)(=O)C[C@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[N+](C)(C)[C@@H]1CS(=O)(=O)C[C@H]1O",
"source_props": {
"bbbp": 0.23,
"plogp": -3.85,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1CC[C@@H](O)CN1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1CC[C@@H](O)CN1",
"source_props": {
"bbbp": 0.38,
"plogp": -2.0,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CCC1(O)CNC1 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCC1(O)CNC1",
"source_props": {
"bbbp": 0.44,
"plogp": -1.85,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule CC(C)OC(=O)[C@@H](C)CNC(=O)c1cccc(-n2[nH]nnc2=N)c1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)OC(=O)[C@@H](C)CNC(=O)c1cccc(-n2[nH]nnc2=N)c1",
"source_props": {
"bbbp": 0.49,
"plogp": -1.58,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule CCCc1ccc(OCc2nc(N3C[C@@H]4[C@H](CCCCN4C(=O)Cc4ccccc4OC)C3)ncc2C(=O)O)cc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCc1ccc(OCc2nc(N3C[C@@H]4[C@H](CCCCN4C(=O)Cc4ccccc4OC)C3)ncc2C(=O)O)cc1",
"source_props": {
"bbbp": 0.39,
"plogp": -2.16,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule COCCNC(=O)CN1C(=O)CS[C@@H](c2ccccc2OC)c2c(-c3ccccc3)nn(-c3ccccc3C)c21 to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCNC(=O)CN1C(=O)CS[C@@H](c2ccccc2OC)c2c(-c3ccccc3)nn(-c3ccccc3C)c21",
"source_props": {
"bbbp": 0.48,
"plogp": -1.76,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCN2CCCC2=O)cc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCN2CCCC2=O)cc1",
"source_props": {
"bbbp": 0.22,
"plogp": -1.72,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3cccnc3)O[C@@H]2[C@@H]1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3cccnc3)O[C@@H]2[C@@H]1O",
"source_props": {
"bbbp": 0.35,
"plogp": -2.92,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CCO[C@H](c4ccccc4)C3)c(=O)cc1[C@@H](NC(C)=O)CC2 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CCO[C@H](c4ccccc4)C3)c(=O)cc1[C@@H](NC(C)=O)CC2",
"source_props": {
"bbbp": 0.45,
"plogp": -3.05,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1nc(N/N=C/c1ccc(O)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1nc(N/N=C/c1ccc(O)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.18,
"plogp": -3.06,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule C1C[C@H]2CNC[C@H]1N2 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C1C[C@H]2CNC[C@H]1N2",
"source_props": {
"bbbp": 0.39,
"plogp": -3.72,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule CC(=O)O[C@H](C(=O)NCc1ccco1)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NCc1ccco1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)O[C@H](C(=O)NCc1ccco1)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NCc1ccco1",
"source_props": {
"bbbp": 0.39,
"plogp": -2.31,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule Cc1cccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCc2ccccn2)C(=O)CS[C@@H]3c2ccc3c(c2)OCO3)c1 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCc2ccccn2)C(=O)CS[C@@H]3c2ccc3c(c2)OCO3)c1",
"source_props": {
"bbbp": 0.41,
"plogp": -1.92,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule NCCCN(CCO)CCO to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCCCN(CCO)CCO",
"source_props": {
"bbbp": 0.35,
"plogp": -1.67,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC1=O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC1=O",
"source_props": {
"bbbp": 0.44,
"plogp": -2.26,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule COc1ccc(S(=O)(=O)N(c2cccc(O)c2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(S(=O)(=O)N(c2cccc(O)c2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O",
"source_props": {
"bbbp": 0.23,
"plogp": -1.54,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c(=O)c2cc3c(=O)[nH]c(=O)c3cc12 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c(=O)c2cc3c(=O)[nH]c(=O)c3cc12",
"source_props": {
"bbbp": 0.18,
"plogp": -1.51,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule COc1c2c(cc3c1[C@H](CC(=O)[C@@H]1CCOC1=O)[N+](C)(C)CC3)OCO2 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1c2c(cc3c1[C@H](CC(=O)[C@@H]1CCOC1=O)[N+](C)(C)CC3)OCO2",
"source_props": {
"bbbp": 0.43,
"plogp": -1.67,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl",
"source_props": {
"bbbp": 0.45,
"plogp": -2.64,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule Cc1ccc(OC[C@H](O)Cn2c(N3CCCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1C to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc(OC[C@H](O)Cn2c(N3CCCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1C",
"source_props": {
"bbbp": 0.48,
"plogp": -3.65,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule CN(C)C[C@@H](O)CN1CCN(C(=O)CN(C)C(N)=O)CC1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)C[C@@H](O)CN1CCN(C(=O)CN(C)C(N)=O)CC1",
"source_props": {
"bbbp": 0.41,
"plogp": -2.67,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CC(C)[C@@H](NN)C(=O)O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)[C@@H](NN)C(=O)O",
"source_props": {
"bbbp": 0.48,
"plogp": -1.68,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@H](n2ccc(=NCCc3ccccc3)nc2O)[C@H](O)[C@H]1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@H](n2ccc(=NCCc3ccccc3)nc2O)[C@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.39,
"plogp": -3.12,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule N#C[C@@H](O[C@H]1O[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#C[C@@H](O[C@H]1O[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1",
"source_props": {
"bbbp": 0.2,
"plogp": -5.46,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule Cc1ccc(OC[C@]2(O)COCCN(Cc3cccc(OCCCn4cccn4)c3)C2)cc1 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc(OC[C@]2(O)COCCN(Cc3cccc(OCCCn4cccn4)c3)C2)cc1",
"source_props": {
"bbbp": 0.43,
"plogp": -2.68,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule Cc1cc(C[C@@H]2CN(C(CO)CO)C[C@@H]2O)on1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(C[C@@H]2CN(C(CO)CO)C[C@@H]2O)on1",
"source_props": {
"bbbp": 0.33,
"plogp": -2.95,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule OCCCN=c1[nH]c(-c2ccncc2)cc(=NC[C@@H]2CCCO2)[nH]1 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OCCCN=c1[nH]c(-c2ccncc2)cc(=NC[C@@H]2CCCO2)[nH]1",
"source_props": {
"bbbp": 0.26,
"plogp": -2.09,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule CCSC(SCC)[C@H](O)[C@H](O)[C@H](O)[C@@H](C)O to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCSC(SCC)[C@H](O)[C@H](O)[C@H](O)[C@@H](C)O",
"source_props": {
"bbbp": 0.4,
"plogp": -2.92,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.23,
"plogp": -2.43,
"qed": 0.32
}
}
},
{
"instruction": "Modify the molecule O=C(O)c1[nH]nc(-c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2O)c1-c1ccc2c(c1)OCCO2 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)c1[nH]nc(-c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2O)c1-c1ccc2c(c1)OCCO2",
"source_props": {
"bbbp": 0.06,
"plogp": -2.73,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C=O)CC2)N[C@@H]1c1cccc([N+](=O)[O-])c1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C=O)CC2)N[C@@H]1c1cccc([N+](=O)[O-])c1",
"source_props": {
"bbbp": 0.46,
"plogp": -2.27,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule COC[C@@H]1O[C@H](OC(C)(C)[C@H](O)CC[C@]2(C)C/C(=C3\\CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3O[C@H](C(C)(C)O[C@@H]5O[C@H](COC)[C@H](O)[C@H](O)[C@@H]5NC(C)=O)CC[C@]34C)CC[C@@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC[C@@H]1O[C@H](OC(C)(C)[C@H](O)CC[C@]2(C)C/C(=C3\\CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3O[C@H](C(C)(C)O[C@@H]5O[C@H](COC)[C@H](O)[C@H](O)[C@@H]5NC(C)=O)CC[C@]34C)CC[C@@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.08,
"plogp": -4.8,
"qed": 0.11
}
}
},
{
"instruction": "Modify the molecule Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)ccc12 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)ccc12",
"source_props": {
"bbbp": 0.34,
"plogp": -2.7,
"qed": 0.08
}
}
},
{
"instruction": "Modify the molecule CN(CC(=O)O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(CC(=O)O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1",
"source_props": {
"bbbp": 0.07,
"plogp": -2.57,
"qed": 0.08
}
}
},
{
"instruction": "Modify the molecule CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C",
"source_props": {
"bbbp": 0.13,
"plogp": -2.22,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule CCc1nccn1CCOc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)ccc1OC to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCc1nccn1CCOc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)ccc1OC",
"source_props": {
"bbbp": 0.25,
"plogp": -2.9,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule Cn1cnnc1Sc1ccc(-c2cn(C[C@H](O)CO)nn2)o1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1cnnc1Sc1ccc(-c2cn(C[C@H](O)CO)nn2)o1",
"source_props": {
"bbbp": 0.33,
"plogp": -2.04,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule C[C@]1(O)[C@](C)(O)[C@@](C)(O)[C@@](C)(Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C(=O)O)oc3c2)O[C@]1(C)CO to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]1(O)[C@](C)(O)[C@@](C)(O)[C@@](C)(Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C(=O)O)oc3c2)O[C@]1(C)CO",
"source_props": {
"bbbp": 0.03,
"plogp": -1.88,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule N#C[C@@H](O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#C[C@@H](O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1",
"source_props": {
"bbbp": 0.18,
"plogp": -5.46,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule COc1cc([C@H]2SCC(O)=Nc3ncn(-c4cccc(F)c4)c32)cc(OC)c1O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc([C@H]2SCC(O)=Nc3ncn(-c4cccc(F)c4)c32)cc(OC)c1O",
"source_props": {
"bbbp": 0.46,
"plogp": -2.85,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule O=C(O)CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@H]34)[C@@H]2C1=O to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@H]34)[C@@H]2C1=O",
"source_props": {
"bbbp": 0.49,
"plogp": -2.95,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule O=C(C[C@H]1NC(=O)c2ccccc2N=C1O)Nc1nnc(Cc2ccccc2)s1 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(C[C@H]1NC(=O)c2ccccc2N=C1O)Nc1nnc(Cc2ccccc2)s1",
"source_props": {
"bbbp": 0.45,
"plogp": -3.14,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CCOCCOc1ccc(CN2CC[C@@](O)(CNC(=O)c3c[nH]cn3)[C@H](O)C2)cc1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOCCOc1ccc(CN2CC[C@@](O)(CNC(=O)c3c[nH]cn3)[C@H](O)C2)cc1",
"source_props": {
"bbbp": 0.29,
"plogp": -1.79,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule COc1ccc2nc(-n3nc(C)c4c3NC(=O)CS[C@H]4c3ccc4c(c3)OCO4)sc2c1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc2nc(-n3nc(C)c4c3NC(=O)CS[C@H]4c3ccc4c(c3)OCO4)sc2c1",
"source_props": {
"bbbp": 0.47,
"plogp": -2.46,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule O=C(NC[C@@]1(O)COCCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1cnccn1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NC[C@@]1(O)COCCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1cnccn1",
"source_props": {
"bbbp": 0.35,
"plogp": -4.78,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3cc(Br)c(C)n3)[C@H]2SC1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3cc(Br)c(C)n3)[C@H]2SC1",
"source_props": {
"bbbp": 0.11,
"plogp": -1.97,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule CCN(CC)C[C@H](O)Cn1c(=O)n(C[C@H](O)CN(CC)CC)c(=O)n(C[C@H](O)CN(CC)CC)c1=O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(CC)C[C@H](O)Cn1c(=O)n(C[C@H](O)CN(CC)CC)c(=O)n(C[C@H](O)CN(CC)CC)c1=O",
"source_props": {
"bbbp": 0.17,
"plogp": -3.49,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@@H](C)C(=O)O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@@H](C)C(=O)O",
"source_props": {
"bbbp": 0.35,
"plogp": -2.24,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule CCCNC(=O)CN1C(=O)CS[C@@H](c2cccc(C)c2)c2c(C(C)(C)C)nn(-c3ccc(OC)cc3)c21 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCNC(=O)CN1C(=O)CS[C@@H](c2cccc(C)c2)c2c(C(C)(C)C)nn(-c3ccc(OC)cc3)c21",
"source_props": {
"bbbp": 0.4,
"plogp": -1.56,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O",
"source_props": {
"bbbp": 0.48,
"plogp": -1.81,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule Cc1cc(=O)oc2cc([C@@H]3CC(=O)NCc4nc5ccccn5c43)ccc12 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(=O)oc2cc([C@@H]3CC(=O)NCc4nc5ccccn5c43)ccc12",
"source_props": {
"bbbp": 0.48,
"plogp": -3.27,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule O=C(N[C@@H]1CCCCNC1=O)c1nc[nH]c1C(=O)NCc1ccccn1 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(N[C@@H]1CCCCNC1=O)c1nc[nH]c1C(=O)NCc1ccccn1",
"source_props": {
"bbbp": 0.34,
"plogp": -4.89,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule O=S1(=O)C[C@@H](N2CCN([C@H]3CS(=O)(=O)C[C@H]3O)CC2)[C@@H](O)C1 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=S1(=O)C[C@@H](N2CCN([C@H]3CS(=O)(=O)C[C@H]3O)CC2)[C@@H](O)C1",
"source_props": {
"bbbp": 0.34,
"plogp": -4.8,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C",
"source_props": {
"bbbp": 0.25,
"plogp": -1.75,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule CNC(=O)[C@@H]1[C@H]2C=C[C@]3(O2)[C@@H](C(=O)NCc2ccc(OC)cc2)N(C2CC2)C(=O)[C@H]13 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC(=O)[C@@H]1[C@H]2C=C[C@]3(O2)[C@@H](C(=O)NCc2ccc(OC)cc2)N(C2CC2)C(=O)[C@H]13",
"source_props": {
"bbbp": 0.49,
"plogp": -3.57,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule CNc1nc2c(=O)[nH]c(N)nc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNc1nc2c(=O)[nH]c(N)nc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.4,
"plogp": -4.61,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(OC)c(OC)c1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(OC)c(OC)c1",
"source_props": {
"bbbp": 0.42,
"plogp": -2.1,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule COc1ccc(C(=O)[C@@H](C[N+]2(C)CCCCCC2)c2ccccc2)cc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(C(=O)[C@@H](C[N+]2(C)CCCCCC2)c2ccccc2)cc1",
"source_props": {
"bbbp": 0.4,
"plogp": -1.57,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule C[S@](=O)CC[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1ccc(F)cc1)C(N)=O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[S@](=O)CC[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1ccc(F)cc1)C(N)=O",
"source_props": {
"bbbp": 0.33,
"plogp": -2.96,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule CCC[C@H](O)CC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H](OCC[C@H](O)CCCCCCCCCCC[C@@H](O)C(=O)O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCC[C@H](O)CC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H](OCC[C@H](O)CCCCCCCCCCC[C@@H](O)C(=O)O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.21,
"plogp": -4.3,
"qed": 0.04
}
}
},
{
"instruction": "Modify the molecule Nc1cc[nH]c(=O)c1N to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1cc[nH]c(=O)c1N",
"source_props": {
"bbbp": 0.4,
"plogp": -1.73,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule C[C@H]1CCCC[N+]12CCCC2 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1CCCC[N+]12CCCC2",
"source_props": {
"bbbp": 0.26,
"plogp": -1.62,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)[C@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)[C@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O",
"source_props": {
"bbbp": 0.34,
"plogp": -1.61,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule CO[C@H]1[C@H](O)[C@@H](O[C@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@H]3CC[C@]3(C)[C@@H](c5ccc(=O)oc5)CC[C@]43O)C2)O[C@@H](C)[C@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@H]1[C@H](O)[C@@H](O[C@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@H]3CC[C@]3(C)[C@@H](c5ccc(=O)oc5)CC[C@]43O)C2)O[C@@H](C)[C@H]1O",
"source_props": {
"bbbp": 0.21,
"plogp": -2.12,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1",
"source_props": {
"bbbp": 0.17,
"plogp": -4.79,
"qed": 0.07
}
}
},
{
"instruction": "Modify the molecule COc1ccc(CCN[C@@H]2[C@@H](OC(C)=O)[C@@H]3CCO[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@@H]3[C@@]2(O)COC(C)=O)cc1OC to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(CCN[C@@H]2[C@@H](OC(C)=O)[C@@H]3CCO[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@@H]3[C@@]2(O)COC(C)=O)cc1OC",
"source_props": {
"bbbp": 0.4,
"plogp": -3.9,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule O=C1C[C@@H](c2cc(C#CCO)cs2)c2c(nc3ccccn23)CN1 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1C[C@@H](c2cc(C#CCO)cs2)c2c(nc3ccccn23)CN1",
"source_props": {
"bbbp": 0.46,
"plogp": -4.51,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@]12[C@@H](OC(C)=O)C[C@H](OC(C)=O)C[C@]1(O)CC[C@H]1[C@H]2[C@H](OC(C)=O)C[C@@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@]12[C@@H](OC(C)=O)C[C@H](OC(C)=O)C[C@]1(O)CC[C@H]1[C@H]2[C@H](OC(C)=O)C[C@@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O",
"source_props": {
"bbbp": 0.32,
"plogp": -2.88,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule OC[C@@H](O)[C@@H]1NC[C@H](O)[C@@H]1O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H](O)[C@@H]1NC[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.12,
"plogp": -5.12,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule CN(C)C(=S)NN[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)C(=S)NN[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.32,
"plogp": -4.95,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O",
"source_props": {
"bbbp": 0.02,
"plogp": -2.51,
"qed": 0.05
}
}
},
{
"instruction": "Modify the molecule O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.23,
"plogp": -2.16,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H]2OC3(CCCCC3)O[C@H]12 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H]2OC3(CCCCC3)O[C@H]12",
"source_props": {
"bbbp": 0.06,
"plogp": -1.87,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@@H]1[C@H](O)C[C@@H]2CC[C@H]1[N+]2(C)C to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@@H]1[C@H](O)C[C@@H]2CC[C@H]1[N+]2(C)C",
"source_props": {
"bbbp": 0.44,
"plogp": -3.78,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule Cn1ccnc1COc1ccc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)cc1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1ccnc1COc1ccc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)cc1",
"source_props": {
"bbbp": 0.32,
"plogp": -2.64,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=C/C(=N\\OCC(=O)NC[C@@H](CC(=O)O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=C/C(=N\\OCC(=O)NC[C@@H](CC(=O)O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO",
"source_props": {
"bbbp": 0.34,
"plogp": -1.53,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1",
"source_props": {
"bbbp": 0.23,
"plogp": -4.36,
"qed": 0.1
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N[C@H](C(=O)O)c1ccccc1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N[C@H](C(=O)O)c1ccccc1",
"source_props": {
"bbbp": 0.37,
"plogp": -2.98,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule O=S(=O)(Cc1ccccc1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4ccnc4)cc3)CO[C@H]12 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=S(=O)(Cc1ccccc1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4ccnc4)cc3)CO[C@H]12",
"source_props": {
"bbbp": 0.39,
"plogp": -1.73,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule CCc1nccn1CCOc1cccc(CN2CCC[C@@](O)(COc3ccc(C)cc3)CC2)c1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCc1nccn1CCOc1cccc(CN2CCC[C@@](O)(COc3ccc(C)cc3)CC2)c1",
"source_props": {
"bbbp": 0.46,
"plogp": -1.69,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)[C@H](C2)C[C@H]2O[C@H]4C[C@H](C5=CC(=O)OC5)[C@]5(C)C(=O)[C@H](O)[C@@H]3[C@@H]2[C@]45O)O[C@H](C)[C@@H]1O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)[C@H](C2)C[C@H]2O[C@H]4C[C@H](C5=CC(=O)OC5)[C@]5(C)C(=O)[C@H](O)[C@@H]3[C@@H]2[C@]45O)O[C@H](C)[C@@H]1O",
"source_props": {
"bbbp": 0.14,
"plogp": -3.95,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule CCN1CCC[C@H](NC(=O)[C@H]2C[C@@H](O)CN2)C1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN1CCC[C@H](NC(=O)[C@H]2C[C@@H](O)CN2)C1",
"source_props": {
"bbbp": 0.39,
"plogp": -2.4,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule CC(C)NC(=O)NC[C@H]1O[C@@H](CC(=O)NCCN(C)C)[C@H](O)[C@@H]1O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)NC(=O)NC[C@H]1O[C@@H](CC(=O)NCCN(C)C)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.29,
"plogp": -3.38,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2oc(=O)ccc2c1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2oc(=O)ccc2c1O",
"source_props": {
"bbbp": 0.17,
"plogp": -3.84,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule CCN[C@@H]1[C@@H]2C[C@@H]3[C@@H]1[C@]3(CC)C2 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN[C@@H]1[C@@H]2C[C@@H]3[C@@H]1[C@]3(CC)C2",
"source_props": {
"bbbp": 0.17,
"plogp": -3.24,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cn1nc(-c2ccccc2)oc1=O to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cn1nc(-c2ccccc2)oc1=O",
"source_props": {
"bbbp": 0.41,
"plogp": -2.23,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(C(=O)c2cc(C3CC3)n[nH]2)CC1 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(C(=O)c2cc(C3CC3)n[nH]2)CC1",
"source_props": {
"bbbp": 0.38,
"plogp": -1.9,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule C[C@]1(O)OC[C@]23CC=C4[C@@H](CC[C@@H]5CC(=O)CC[C@]45C)[C@@H]2CC[C@H]13 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]1(O)OC[C@]23CC=C4[C@@H](CC[C@@H]5CC(=O)CC[C@]45C)[C@@H]2CC[C@H]13",
"source_props": {
"bbbp": 0.33,
"plogp": -1.55,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1)C(C)(C)CN(C)C to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1)C(C)(C)CN(C)C",
"source_props": {
"bbbp": 0.45,
"plogp": -2.69,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule COc1ccccc1[C@H](NC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)c1nccn1C to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccccc1[C@H](NC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)c1nccn1C",
"source_props": {
"bbbp": 0.41,
"plogp": -2.51,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule COc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O",
"source_props": {
"bbbp": 0.46,
"plogp": -2.12,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H]1CCC(=O)N1)C(=O)OC to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H]1CCC(=O)N1)C(=O)OC",
"source_props": {
"bbbp": 0.12,
"plogp": -3.04,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule COC(=O)CCC[C@H]1[C@H]2SC[C@@H](NC(=O)c3ccccc3)[C@H]2[C@@]2(NC(=O)c3ccccc3)CS[C@H]1/C2=N\\O to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)CCC[C@H]1[C@H]2SC[C@@H](NC(=O)c3ccccc3)[C@H]2[C@@]2(NC(=O)c3ccccc3)CS[C@H]1/C2=N\\O",
"source_props": {
"bbbp": 0.45,
"plogp": -1.63,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule COc1ccc(Oc2coc3cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1 to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(Oc2coc3cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1",
"source_props": {
"bbbp": 0.14,
"plogp": -1.7,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1",
"source_props": {
"bbbp": 0.45,
"plogp": -4.23,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule C=C1[C@@H](O[C@H]2O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C\\CO to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C1[C@@H](O[C@H]2O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C\\CO",
"source_props": {
"bbbp": 0.38,
"plogp": -3.12,
"qed": 0.1
}
}
},
{
"instruction": "Modify the molecule COCCn1cnc2cc(C(=O)N[C@@H]3CCC[C@@H](N4CCNC(=O)C4)[C@@H]3O)ccc21 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCn1cnc2cc(C(=O)N[C@@H]3CCC[C@@H](N4CCNC(=O)C4)[C@@H]3O)ccc21",
"source_props": {
"bbbp": 0.34,
"plogp": -2.24,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nc(C(=O)OC)c(CC(C)C)s1 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nc(C(=O)OC)c(CC(C)C)s1",
"source_props": {
"bbbp": 0.39,
"plogp": -2.38,
"qed": 0.19
}
}
},
{
"instruction": "Modify the molecule Nc1nc(O)c2nc(N3CCCCC3)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc(O)c2nc(N3CCCCC3)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1",
"source_props": {
"bbbp": 0.33,
"plogp": -3.54,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule O=C(NC[C@H]1OC[C@@H](NC2CCNCC2)[C@@H]1O)c1cccs1 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NC[C@H]1OC[C@@H](NC2CCNCC2)[C@@H]1O)c1cccs1",
"source_props": {
"bbbp": 0.45,
"plogp": -2.42,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule COc1ccc(OC)c(NC(=O)CN2C(=O)[C@H](C)CSc3ccc(S(=O)(=O)N4CCCC4)cc32)c1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(OC)c(NC(=O)CN2C(=O)[C@H](C)CSc3ccc(S(=O)(=O)N4CCCC4)cc32)c1",
"source_props": {
"bbbp": 0.45,
"plogp": -2.71,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule O=P(O)(O)CNCP(=O)(O)O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=P(O)(O)CNCP(=O)(O)O",
"source_props": {
"bbbp": 0.35,
"plogp": -2.99,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule N=C1NC(=O)C(Br)(Cc2ccc(C(=O)O)cc2)C(=O)N1 to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C1NC(=O)C(Br)(Cc2ccc(C(=O)O)cc2)C(=O)N1",
"source_props": {
"bbbp": 0.21,
"plogp": -1.51,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule C[C@@H](N)CCO to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](N)CCO",
"source_props": {
"bbbp": 0.42,
"plogp": -1.67,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1",
"source_props": {
"bbbp": 0.17,
"plogp": -2.73,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule C[C@H](Cn1cncn1)NC(=O)c1ccc(S(=O)(=O)NCCO)cc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](Cn1cncn1)NC(=O)c1ccc(S(=O)(=O)NCCO)cc1",
"source_props": {
"bbbp": 0.11,
"plogp": -1.58,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule N#C[C@@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#C[C@@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C1",
"source_props": {
"bbbp": 0.25,
"plogp": -2.06,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule COc1ccc(C(=O)N2CCCN(C[C@@H]3CN(C(=O)c4ccc(C)cc4)CCO3)CC2)cc1OC to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(C(=O)N2CCCN(C[C@@H]3CN(C(=O)c4ccc(C)cc4)CCO3)CC2)cc1OC",
"source_props": {
"bbbp": 0.45,
"plogp": -2.7,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O",
"source_props": {
"bbbp": 0.07,
"plogp": -4.69,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1 to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1",
"source_props": {
"bbbp": 0.07,
"plogp": -5.03,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule CCn1ncc(C2=NS(=O)(=O)N(C)C(C(=O)NCCN3CCOCC3)=C2)c1C to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCn1ncc(C2=NS(=O)(=O)N(C)C(C(=O)NCCN3CCOCC3)=C2)c1C",
"source_props": {
"bbbp": 0.49,
"plogp": -1.88,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule C[C@@H](O)C(=N)N to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](O)C(=N)N",
"source_props": {
"bbbp": 0.46,
"plogp": -2.3,
"qed": 0.29
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)C1=c2s/c(=C/c3cccnc3)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1cccnc1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)C1=c2s/c(=C/c3cccnc3)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1cccnc1",
"source_props": {
"bbbp": 0.35,
"plogp": -1.55,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc(OC)c(-c2nnn[nH]2)c1 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc(OC)c(-c2nnn[nH]2)c1",
"source_props": {
"bbbp": 0.35,
"plogp": -3.22,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule COc1ccc(OC[C@@H](O)Cn2c(NN=C3C(=O)NC(=O)NC3=O)nc3c2c(=O)[nH]c(=O)n3C)cc1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(OC[C@@H](O)Cn2c(NN=C3C(=O)NC(=O)NC3=O)nc3c2c(=O)[nH]c(=O)n3C)cc1",
"source_props": {
"bbbp": 0.32,
"plogp": -3.34,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(CC[C@@H](O)[C@@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(CC[C@@H](O)[C@@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C",
"source_props": {
"bbbp": 0.15,
"plogp": -1.88,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule Cc1nccn1C[C@@H](C)NCCSc1nc[nH]n1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nccn1C[C@@H](C)NCCSc1nc[nH]n1",
"source_props": {
"bbbp": 0.26,
"plogp": -1.69,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@@H]12 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@@H]12",
"source_props": {
"bbbp": 0.01,
"plogp": -3.34,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule CC(C)n1ccc(C(=O)N[C@@H]2CC[C@@H](n3cc(F)c(O)nc3=O)[C@@H](O)[C@@H]2O)n1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)n1ccc(C(=O)N[C@@H]2CC[C@@H](n3cc(F)c(O)nc3=O)[C@@H](O)[C@@H]2O)n1",
"source_props": {
"bbbp": 0.33,
"plogp": -3.13,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule O=C(/C=C/c1cnc[nH]1)N[C@@H]1CCC[C@@H](O)[C@@H]1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(/C=C/c1cnc[nH]1)N[C@@H]1CCC[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.46,
"plogp": -2.6,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1",
"source_props": {
"bbbp": 0.39,
"plogp": -3.09,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule COCC(=O)N1CCN(Cc2ccc(OCCCNC(C)=O)cc2)C[C@](O)(COc2ccc(F)c(F)c2)C1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCC(=O)N1CCN(Cc2ccc(OCCCNC(C)=O)cc2)C[C@](O)(COc2ccc(F)c(F)c2)C1",
"source_props": {
"bbbp": 0.46,
"plogp": -3.73,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule C[C@@H](CO)N[C@@H](C)CO to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](CO)N[C@@H](C)CO",
"source_props": {
"bbbp": 0.09,
"plogp": -2.28,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule Cc1cn([C@H]2C[C@@H](NC(=O)CC3(CC(=O)O)CCCC3)[C@H](O)[C@@H]2O)c(O)nc1=O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cn([C@H]2C[C@@H](NC(=O)CC3(CC(=O)O)CCCC3)[C@H](O)[C@@H]2O)c(O)nc1=O",
"source_props": {
"bbbp": 0.34,
"plogp": -3.04,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)OCCCN[C@@H]1c2ccccc2Nc2cccc([N+](=O)[O-])c21)C(N)=O to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)OCCCN[C@@H]1c2ccccc2Nc2cccc([N+](=O)[O-])c21)C(N)=O",
"source_props": {
"bbbp": 0.15,
"plogp": -3.27,
"qed": 0.03
}
}
},
{
"instruction": "Modify the molecule CC(=O)c1c(O)cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)cc1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)c1c(O)cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)cc1O",
"source_props": {
"bbbp": 0.11,
"plogp": -5.18,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule COc1ccc([B-]23OCC[N+]2(CNC(=O)C2=C(O)[C@H](N(C)C)[C@@H]4C[C@@H]5C(=C(O)[C@@]4(O)C2=O)C(=O)c2c(O)cccc2[C@]5(C)O)CCO3)cc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc([B-]23OCC[N+]2(CNC(=O)C2=C(O)[C@H](N(C)C)[C@@H]4C[C@@H]5C(=C(O)[C@@]4(O)C2=O)C(=O)c2c(O)cccc2[C@]5(C)O)CCO3)cc1",
"source_props": {
"bbbp": 0.02,
"plogp": -4.27,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule COc1cc(CN2CCOC[C@](O)(COc3cccc(C)c3)C2)ccc1OCCn1ccnc1C to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(CN2CCOC[C@](O)(COc3cccc(C)c3)C2)ccc1OCCn1ccnc1C",
"source_props": {
"bbbp": 0.35,
"plogp": -2.86,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule O=C(O)CNC(=O)[C@H]1C[C@H](O)CN1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)CNC(=O)[C@H]1C[C@H](O)CN1",
"source_props": {
"bbbp": 0.21,
"plogp": -3.12,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule N#CC(C#N)=c1c(F)c(F)c(=C(C#N)C#N)c(F)c1F to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#CC(C#N)=c1c(F)c(F)c(=C(C#N)C#N)c(F)c1F",
"source_props": {
"bbbp": 0.47,
"plogp": -1.84,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule Cc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccc(O)cc2)CC3)cc1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccc(O)cc2)CC3)cc1",
"source_props": {
"bbbp": 0.46,
"plogp": -2.43,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H]1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H]1O",
"source_props": {
"bbbp": 0.1,
"plogp": -2.64,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule Cc1oc2cc(OCC(=O)NCO)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1oc2cc(OCC(=O)NCO)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2",
"source_props": {
"bbbp": 0.29,
"plogp": -2.8,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule CN1CCN(S(=O)(=O)c2ccc(N3C[C@@H](O)C[C@@H]3CO)c([N+](=O)[O-])c2)CC1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN1CCN(S(=O)(=O)c2ccc(N3C[C@@H](O)C[C@@H]3CO)c([N+](=O)[O-])c2)CC1",
"source_props": {
"bbbp": 0.23,
"plogp": -2.15,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule C[C@]12CC[C@@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]12CC[C@@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O",
"source_props": {
"bbbp": 0.08,
"plogp": -1.57,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](OP(=O)(O)O)[C@@H]1O to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](OP(=O)(O)O)[C@@H]1O",
"source_props": {
"bbbp": 0.48,
"plogp": -4.25,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc(Cl)cn1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc(Cl)cn1",
"source_props": {
"bbbp": 0.46,
"plogp": -2.26,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O",
"source_props": {
"bbbp": 0.26,
"plogp": -2.81,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H]1CCCCNC1=O to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H]1CCCCNC1=O",
"source_props": {
"bbbp": 0.42,
"plogp": -4.71,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule O=C(NCCCO)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NCCCO)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2",
"source_props": {
"bbbp": 0.17,
"plogp": -2.4,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule CC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)COc1c2ccoc2cc2oc(=O)ccc12 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)COc1c2ccoc2cc2oc(=O)ccc12",
"source_props": {
"bbbp": 0.14,
"plogp": -5.18,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule C[C@H](C#N)CO to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](C#N)CO",
"source_props": {
"bbbp": 0.44,
"plogp": -2.02,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)C(NC(=O)[C@@H]1[C@H](C)N1S(=O)(=O)c1ccc(C)cc1)C(=O)OCC to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)C(NC(=O)[C@@H]1[C@H](C)N1S(=O)(=O)c1ccc(C)cc1)C(=O)OCC",
"source_props": {
"bbbp": 0.33,
"plogp": -1.83,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule Cc1cc(O)nc2ccc(S(=O)(=O)NCc3n[nH]c4c3CCCCC4)cc12 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(O)nc2ccc(S(=O)(=O)NCc3n[nH]c4c3CCCCC4)cc12",
"source_props": {
"bbbp": 0.47,
"plogp": -2.78,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1C(S[C@H]2CN[C@@H](CNS(N)(=O)=O)C2)=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)O)[C@@H]12 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1C(S[C@H]2CN[C@@H](CNS(N)(=O)=O)C2)=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)O)[C@@H]12",
"source_props": {
"bbbp": 0.01,
"plogp": -4.44,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule Cc1c(C)[n+]([O-])c([C@H](c2ccc(OC(F)(F)F)cc2)C2C(=O)NC(=O)NC2=O)n1CCO to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1c(C)[n+]([O-])c([C@H](c2ccc(OC(F)(F)F)cc2)C2C(=O)NC(=O)NC2=O)n1CCO",
"source_props": {
"bbbp": 0.46,
"plogp": -1.95,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule N=C(N)NCCC[C@@H](O)C(=O)O to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C(N)NCCC[C@@H](O)C(=O)O",
"source_props": {
"bbbp": 0.23,
"plogp": -2.3,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule O[C@@H]1CO[C@](O)(CN(Cc2ccccc2)Cc2ccccc2)[C@H](O)[C@@H]1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O[C@@H]1CO[C@](O)(CN(Cc2ccccc2)Cc2ccccc2)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.42,
"plogp": -1.75,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule C[C@@H](O)CC[C@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H](O)CC1(C)C to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](O)CC[C@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H](O)CC1(C)C",
"source_props": {
"bbbp": 0.48,
"plogp": -3.99,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.07,
"plogp": -1.66,
"qed": 0.12
}
}
},
{
"instruction": "Modify the molecule COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O",
"source_props": {
"bbbp": 0.07,
"plogp": -2.88,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCN=c2nc[nH]n2C)c2ccc(SC)cc2)C(=O)C[C@H]1C to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCN=c2nc[nH]n2C)c2ccc(SC)cc2)C(=O)C[C@H]1C",
"source_props": {
"bbbp": 0.11,
"plogp": -1.5,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC1CCCCCC1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC1CCCCCC1",
"source_props": {
"bbbp": 0.49,
"plogp": -3.61,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule CNC(=O)c1ccc(NC(=O)CCCNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC(=O)c1ccc(NC(=O)CCCNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1",
"source_props": {
"bbbp": 0.49,
"plogp": -2.46,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]cnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]cnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.39,
"plogp": -3.82,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule Cc1ccc(OC[C@@H](O)Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc(OC[C@@H](O)Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1",
"source_props": {
"bbbp": 0.3,
"plogp": -1.79,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule OCc1ncn2c1CNCCC2 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OCc1ncn2c1CNCCC2",
"source_props": {
"bbbp": 0.42,
"plogp": -5.29,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule O=C(COc1ccc(Br)cc1)Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(COc1ccc(Br)cc1)Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1",
"source_props": {
"bbbp": 0.32,
"plogp": -2.62,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C",
"source_props": {
"bbbp": 0.49,
"plogp": -2.92,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H](C)[C@@H]4[C@H]5C[C@H]6C[C@@H]5CC[C@@H]4C6)[C@H]3C[C@H]12 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H](C)[C@@H]4[C@H]5C[C@H]6C[C@@H]5CC[C@@H]4C6)[C@H]3C[C@H]12",
"source_props": {
"bbbp": 0.48,
"plogp": -4.82,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O",
"source_props": {
"bbbp": 0.19,
"plogp": -2.45,
"qed": 0.06
}
}
},
{
"instruction": "Modify the molecule C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@H]2[C@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@H]2[C@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O",
"source_props": {
"bbbp": 0.35,
"plogp": -2.05,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@@H](O)CO)N1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@@H](O)CO)N1",
"source_props": {
"bbbp": 0.18,
"plogp": -5.13,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule CO[C@@H]1[C@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@@H]1[C@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@@H]1O",
"source_props": {
"bbbp": 0.05,
"plogp": -2.61,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C=O)CC(=O)O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C=O)CC(=O)O",
"source_props": {
"bbbp": 0.14,
"plogp": -4.4,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule CN1N=C(O)C(=O)N[C@H]1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N/O)c3csc(N)n3)[C@@H]2SC1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN1N=C(O)C(=O)N[C@H]1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N/O)c3csc(N)n3)[C@@H]2SC1",
"source_props": {
"bbbp": 0.07,
"plogp": -4.46,
"qed": 0.1
}
}
},
{
"instruction": "Modify the molecule C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1",
"source_props": {
"bbbp": 0.24,
"plogp": -1.64,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule C[C@@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1cccc(OCCO)c1)CC2 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1cccc(OCCO)c1)CC2",
"source_props": {
"bbbp": 0.22,
"plogp": -3.74,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]3C[C@@H](O)CC4=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]5[C@]43C)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]3C[C@@H](O)CC4=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]5[C@]43C)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.2,
"plogp": -4.56,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCS[C@H]12)c1csc(NC(=O)[C@H](C)N)n1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCS[C@H]12)c1csc(NC(=O)[C@H](C)N)n1",
"source_props": {
"bbbp": 0.1,
"plogp": -2.87,
"qed": 0.12
}
}
},
{
"instruction": "Modify the molecule O=C(CCn1ccnc1)N[C@@H]1COC[C@@H](O)[C@H]1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CCn1ccnc1)N[C@@H]1COC[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.39,
"plogp": -3.22,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule NCCN1C[C@@H](O)[C@H](n2ccnc2)C1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCCN1C[C@@H](O)[C@H](n2ccnc2)C1",
"source_props": {
"bbbp": 0.15,
"plogp": -2.9,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule CSCC(=O)N[C@H]1C[C@@H](C(=O)O)N(C(=O)COCC(=O)N2C[C@@H](NC(=O)c3cccn3C)C[C@H]2C(=O)O)C1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CSCC(=O)N[C@H]1C[C@@H](C(=O)O)N(C(=O)COCC(=O)N2C[C@@H](NC(=O)c3cccn3C)C[C@H]2C(=O)O)C1",
"source_props": {
"bbbp": 0.17,
"plogp": -3.92,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule CN(C)CCCN=C1NCC(O)CN1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)CCCN=C1NCC(O)CN1",
"source_props": {
"bbbp": 0.28,
"plogp": -3.03,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C(=O)O)[C@@]1(O)CC[C@H]2C(=O)O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C(=O)O)[C@@]1(O)CC[C@H]2C(=O)O",
"source_props": {
"bbbp": 0.11,
"plogp": -2.61,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule COC(=O)c1cc(O)cc(C(=O)NC2(CO)CCCCCC2)c1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)c1cc(O)cc(C(=O)NC2(CO)CCCCCC2)c1",
"source_props": {
"bbbp": 0.44,
"plogp": -2.84,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/CCc4ccc(F)cc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/CCc4ccc(F)cc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.23,
"plogp": -1.58,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule O[C@@H]1[C@H](O)C[C@H](c2ccccc2)[C@H]1NCc1cnc[nH]1 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O[C@@H]1[C@H](O)C[C@H](c2ccccc2)[C@H]1NCc1cnc[nH]1",
"source_props": {
"bbbp": 0.43,
"plogp": -1.75,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule CC(=O)Nc1c(I)c(C(=O)NC[C@@H](O)CO)c(I)c(C(=O)N(C)C[C@H](O)CO)c1I to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)Nc1c(I)c(C(=O)NC[C@@H](O)CO)c(I)c(C(=O)N(C)C[C@H](O)CO)c1I",
"source_props": {
"bbbp": 0.19,
"plogp": -2.45,
"qed": 0.19
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c(=O)c2nc(Br)n([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c(=O)c2nc(Br)n([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1",
"source_props": {
"bbbp": 0.35,
"plogp": -4.24,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule COCCOC(=O)C1=C(N)Oc2ccccc2[C@@]12C(=O)NC(C)=C2C(=O)OC(C)C to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCOC(=O)C1=C(N)Oc2ccccc2[C@@]12C(=O)NC(C)=C2C(=O)OC(C)C",
"source_props": {
"bbbp": 0.49,
"plogp": -1.67,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule O=C(O)c1cc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)ccc1N1CCCCCCC1 to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)c1cc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)ccc1N1CCCCCCC1",
"source_props": {
"bbbp": 0.36,
"plogp": -3.34,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]cnc2c1nc(N1CCCC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]cnc2c1nc(N1CCCC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.37,
"plogp": -3.81,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule COc1ccc([C@@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)cc1OC to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc([C@@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)cc1OC",
"source_props": {
"bbbp": 0.29,
"plogp": -1.8,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule Cn1ccnc1[C@@H]1NC(=O)C1(C)C to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1ccnc1[C@@H]1NC(=O)C1(C)C",
"source_props": {
"bbbp": 0.35,
"plogp": -1.91,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1ccc2oc(=O)sc2c1C to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1ccc2oc(=O)sc2c1C",
"source_props": {
"bbbp": 0.33,
"plogp": -3.16,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule CC(C)(O)[C@@H](O)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)(O)[C@@H](O)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C",
"source_props": {
"bbbp": 0.47,
"plogp": -3.66,
"qed": 0.29
}
}
},
{
"instruction": "Modify the molecule Nc1nc(O)c2nc(SCc3ccccc3Br)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc(O)c2nc(SCc3ccccc3Br)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1",
"source_props": {
"bbbp": 0.41,
"plogp": -2.04,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule COc1ccc(S(=O)(=O)N([C@@H]2CS(=O)(=O)C[C@H]2O)N(C)C)cc1 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(S(=O)(=O)N([C@@H]2CS(=O)(=O)C[C@H]2O)N(C)C)cc1",
"source_props": {
"bbbp": 0.38,
"plogp": -2.56,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@]12C)c1csc(N)n1 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@]12C)c1csc(N)n1",
"source_props": {
"bbbp": 0.13,
"plogp": -2.23,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1",
"source_props": {
"bbbp": 0.07,
"plogp": -2.34,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule CC(=O)NC[C@]1(O)CCN(Cc2ccc(OCCn3cccn3)cc2)C[C@H]1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)NC[C@]1(O)CCN(Cc2ccc(OCCn3cccn3)cc2)C[C@H]1O",
"source_props": {
"bbbp": 0.37,
"plogp": -1.61,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1O[C@H](O[C@]2(CO)O[C@@H](CO)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1O[C@H](O[C@]2(CO)O[C@@H](CO)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O",
"source_props": {
"bbbp": 0.45,
"plogp": -5.33,
"qed": 0.19
}
}
},
{
"instruction": "Modify the molecule COc1c2ccoc2nc2c(OC)c(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)ccc12 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1c2ccoc2nc2c(OC)c(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)ccc12",
"source_props": {
"bbbp": 0.2,
"plogp": -1.92,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule COCC(=O)N1CCN(Cc2ccc(OCCCn3ccnc3)c(OC)c2)C[C@](O)(COc2ccc(C)cc2)C1 to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCC(=O)N1CCN(Cc2ccc(OCCCn3ccnc3)c(OC)c2)C[C@](O)(COc2ccc(C)cc2)C1",
"source_props": {
"bbbp": 0.22,
"plogp": -3.28,
"qed": 0.32
}
}
},
{
"instruction": "Modify the molecule Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C4 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C4",
"source_props": {
"bbbp": 0.05,
"plogp": -2.37,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule COCC(=O)N1CCN(Cc2ccc(OC)c(OCCn3cc(C)cn3)c2)C[C@@](O)(COc2ccccc2)C1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCC(=O)N1CCN(Cc2ccc(OC)c(OCCn3cc(C)cn3)c2)C[C@@](O)(COc2ccccc2)C1",
"source_props": {
"bbbp": 0.35,
"plogp": -3.55,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule CC[N+](C)(CC)C[C@H]1C[C@@H](C)OC1=O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[N+](C)(CC)C[C@H]1C[C@@H](C)OC1=O",
"source_props": {
"bbbp": 0.23,
"plogp": -1.74,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)O to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)O",
"source_props": {
"bbbp": 0.15,
"plogp": -2.01,
"qed": 0.03
}
}
},
{
"instruction": "Modify the molecule C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O",
"source_props": {
"bbbp": 0.17,
"plogp": -2.22,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule COc1ccc(C(=O)N2CCN(C(=O)CS(=O)(=O)c3ccccc3)C[C@@H]2C(=O)N[C@H]2CCCNC2=O)cc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(C(=O)N2CCN(C(=O)CS(=O)(=O)c3ccccc3)C[C@@H]2C(=O)N[C@H]2CCCNC2=O)cc1",
"source_props": {
"bbbp": 0.24,
"plogp": -1.67,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule COc1ccccc1CC(=O)N1CCCC[C@H]2CN(c3ncc(C(=O)O)c(CCc4ccccc4Cl)n3)C[C@H]21 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccccc1CC(=O)N1CCCC[C@H]2CN(c3ncc(C(=O)O)c(CCc4ccccc4Cl)n3)C[C@H]21",
"source_props": {
"bbbp": 0.47,
"plogp": -2.23,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(/C=N/O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(/C=N/O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.07,
"plogp": -3.02,
"qed": 0.12
}
}
},
{
"instruction": "Modify the molecule COCCCN1CC(O)=c2cc(S(N)(=O)=O)sc2=[S@]1([O])=O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCCN1CC(O)=c2cc(S(N)(=O)=O)sc2=[S@]1([O])=O",
"source_props": {
"bbbp": 0.4,
"plogp": -3.57,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@H]1c2cc(/C=C/C(=O)O[C@@H]3C[C@](O)(C(=O)O)C[C@@H](O)[C@H]3O)cc(O)c2O[C@@H]1c1ccc(O)c(O)c1 to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@H]1c2cc(/C=C/C(=O)O[C@@H]3C[C@](O)(C(=O)O)C[C@@H](O)[C@H]3O)cc(O)c2O[C@@H]1c1ccc(O)c(O)c1",
"source_props": {
"bbbp": 0.35,
"plogp": -3.08,
"qed": 0.15
}
}
},
{
"instruction": "Modify the molecule Oc1nc(-c2ccc(OCc3ccc(Br)cc3)cc2)nc2sc3c(c12)CCCCCC3 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Oc1nc(-c2ccc(OCc3ccc(Br)cc3)cc2)nc2sc3c(c12)CCCCCC3",
"source_props": {
"bbbp": 0.32,
"plogp": -2.81,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO",
"source_props": {
"bbbp": 0.27,
"plogp": -5.32,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule C[C@H]1O[C@H](O[C@@H]2CO[C@H](O[C@@H]3CC[C@]4(C)[C@@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@@]5(C)CC[C@@H]4[C@]3(C)CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1O[C@H](O[C@@H]2CO[C@H](O[C@@H]3CC[C@]4(C)[C@@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@@]5(C)CC[C@@H]4[C@]3(C)CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.13,
"plogp": -2.37,
"qed": 0.15
}
}
},
{
"instruction": "Modify the molecule Cn1c(=O)c2[nH]c([C@@H](O)[C@H](O)c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)nc2n(C)c1=O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1c(=O)c2[nH]c([C@@H](O)[C@H](O)c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)nc2n(C)c1=O",
"source_props": {
"bbbp": 0.2,
"plogp": -4.7,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule O=C(NCCO)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NCCO)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO",
"source_props": {
"bbbp": 0.28,
"plogp": -5.32,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@@H]12 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@@H]12",
"source_props": {
"bbbp": 0.16,
"plogp": -2.98,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12",
"source_props": {
"bbbp": 0.07,
"plogp": -2.44,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule COc1ccc(OC)c(S(=O)(=O)N(CCN)[C@@H]2CS(=O)(=O)C[C@H]2O)c1 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(OC)c(S(=O)(=O)N(CCN)[C@@H]2CS(=O)(=O)C[C@H]2O)c1",
"source_props": {
"bbbp": 0.32,
"plogp": -2.84,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule CCn1cc([N+](=O)[O-])c(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(C)CS[C@@H]23)n1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCn1cc([N+](=O)[O-])c(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(C)CS[C@@H]23)n1",
"source_props": {
"bbbp": 0.17,
"plogp": -2.04,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2[nH]1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2[nH]1",
"source_props": {
"bbbp": 0.27,
"plogp": -2.54,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)CO)C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CC(C)C)C(N)=O to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)CO)C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CC(C)C)C(N)=O",
"source_props": {
"bbbp": 0.05,
"plogp": -5.01,
"qed": 0.03
}
}
},
{
"instruction": "Modify the molecule Cc1c(CC(=O)O)c(=O)[nH]c2[nH]nc(O)c12 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1c(CC(=O)O)c(=O)[nH]c2[nH]nc(O)c12",
"source_props": {
"bbbp": 0.28,
"plogp": -1.89,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2ccc(OCCN)cc2)[C@@H](O)[C@@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2ccc(OCCN)cc2)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.28,
"plogp": -2.36,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule COc1ccc2[nH]cc(CCNC(=O)[C@H](CCSC)Nc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)c2c1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc2[nH]cc(CCNC(=O)[C@H](CCSC)Nc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)c2c1",
"source_props": {
"bbbp": 0.39,
"plogp": -2.36,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule O=C1c2ccccc2O[C@@H]2C=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)=C(O)[C@H]12 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1c2ccccc2O[C@@H]2C=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)=C(O)[C@H]12",
"source_props": {
"bbbp": 0.31,
"plogp": -3.79,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule Cc1ccc(C(=O)O)cc1S(=O)(=O)N(c1ccc(N)cc1)[C@@H]1CS(=O)(=O)C[C@@H]1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc(C(=O)O)cc1S(=O)(=O)N(c1ccc(N)cc1)[C@@H]1CS(=O)(=O)C[C@@H]1O",
"source_props": {
"bbbp": 0.19,
"plogp": -1.6,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule O=S(=O)(O)C[C@@H](O)COc1ccc(OC[C@@H](O)CS(=O)(=O)O)cc1 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=S(=O)(O)C[C@@H](O)COc1ccc(OC[C@@H](O)CS(=O)(=O)O)cc1",
"source_props": {
"bbbp": 0.34,
"plogp": -2.43,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c(-c3ccc(O)cc3)coc2c1",
"source_props": {
"bbbp": 0.08,
"plogp": -2.2,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule COc1ccc(CCC(=O)c2c(O)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@@H]3O)cc2O)cc1O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(CCC(=O)c2c(O)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@@H]3O)cc2O)cc1O",
"source_props": {
"bbbp": 0.04,
"plogp": -4.41,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1[C@H](OC(=O)c2ccc(O)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1[C@H](OC(=O)c2ccc(O)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"bbbp": 0.46,
"plogp": -2.24,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule O=C(Nc1cc(=O)[nH]c(=O)[nH]1)c1nc[nH]n1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(Nc1cc(=O)[nH]c(=O)[nH]1)c1nc[nH]n1",
"source_props": {
"bbbp": 0.41,
"plogp": -3.11,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1 to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1",
"source_props": {
"bbbp": 0.06,
"plogp": -3.91,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule O=C(NCCc1nc2ccccc2s1)c1cc2n(n1)C[C@@H](O)CNC2=O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NCCc1nc2ccccc2s1)c1cc2n(n1)C[C@@H](O)CNC2=O",
"source_props": {
"bbbp": 0.3,
"plogp": -4.83,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule COc1ccc(C(=O)CCC(=O)N2CCc3nnc([C@H](NC(=O)c4ccoc4)C(C)C)n3CC2)cc1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(C(=O)CCC(=O)N2CCc3nnc([C@H](NC(=O)c4ccoc4)C(C)C)n3CC2)cc1",
"source_props": {
"bbbp": 0.15,
"plogp": -3.01,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule Cc1c([C@H](C)[C@@H]2NC[C@H](C)C[C@H]2O)ccc2c1C[C@@H]1[C@H]2CC=C2C[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@]21C to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1c([C@H](C)[C@@H]2NC[C@H](C)C[C@H]2O)ccc2c1C[C@@H]1[C@H]2CC=C2C[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@]21C",
"source_props": {
"bbbp": 0.37,
"plogp": -2.6,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@H]3[C@H]4OC[C@]3(CCC4(C)C)CC[C@]21C to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@H]3[C@H]4OC[C@]3(CCC4(C)C)CC[C@]21C",
"source_props": {
"bbbp": 0.49,
"plogp": -2.79,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule NCC[C@H]1CNCCN1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCC[C@H]1CNCCN1",
"source_props": {
"bbbp": 0.25,
"plogp": -2.84,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule Cc1nccn1CCOc1cccc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)c1 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nccn1CCOc1cccc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)c1",
"source_props": {
"bbbp": 0.41,
"plogp": -2.6,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CC(C)(CO)N[N+](=O)[O-] to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)(CO)N[N+](=O)[O-]",
"source_props": {
"bbbp": 0.48,
"plogp": -2.38,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule COc1cccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CCN(C)C)c1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CCN(C)C)c1",
"source_props": {
"bbbp": 0.36,
"plogp": -2.35,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)N[C@@H]1c1ccco1 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)N[C@@H]1c1ccco1",
"source_props": {
"bbbp": 0.24,
"plogp": -1.76,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C(F)(F)F)cc3C)[C@@H]2SC1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C(F)(F)F)cc3C)[C@@H]2SC1",
"source_props": {
"bbbp": 0.31,
"plogp": -1.81,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule CS(=O)(=O)c1ccc(OC[C@]2(CNC(=O)c3cccnc3)C[C@H](O)[C@H](O)C2)cc1 to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CS(=O)(=O)c1ccc(OC[C@]2(CNC(=O)c3cccnc3)C[C@H](O)[C@H](O)C2)cc1",
"source_props": {
"bbbp": 0.45,
"plogp": -1.52,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1cccc2[nH]ccc12 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1cccc2[nH]ccc12",
"source_props": {
"bbbp": 0.43,
"plogp": -2.03,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21",
"source_props": {
"bbbp": 0.11,
"plogp": -2.32,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@@H](O)[C@H]1N to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@@H](O)[C@H]1N",
"source_props": {
"bbbp": 0.44,
"plogp": -2.88,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule Cc1[nH]nc(CCC(=O)N2CCn3nc([C@H](O)c4nccn4C)cc3C2)c1C to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1[nH]nc(CCC(=O)N2CCn3nc([C@H](O)c4nccn4C)cc3C2)c1C",
"source_props": {
"bbbp": 0.25,
"plogp": -1.58,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule O=C(O)CN(CCN(CC(=O)O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)CN(CCN(CC(=O)O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O",
"source_props": {
"bbbp": 0.22,
"plogp": -4.8,
"qed": 0.08
}
}
},
{
"instruction": "Modify the molecule COc1cc(CN2CCc3nnc(CCNC(=O)COc4ccccc4)n3CC2)cc(OC)c1O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(CN2CCc3nnc(CCNC(=O)COc4ccccc4)n3CC2)cc(OC)c1O",
"source_props": {
"bbbp": 0.49,
"plogp": -3.08,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N[C@H](C)c3ccc(S(N)(=O)=O)cc3)CC2)cc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N[C@H](C)c3ccc(S(N)(=O)=O)cc3)CC2)cc1",
"source_props": {
"bbbp": 0.33,
"plogp": -3.63,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule COCCCn1c(=O)[nH]c(C(=O)O)c(CN2CCOCC2)c1=O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCCn1c(=O)[nH]c(C(=O)O)c(CN2CCOCC2)c1=O",
"source_props": {
"bbbp": 0.45,
"plogp": -1.51,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule Cc1nn(CCC(=O)O)c(C)c1[C@H]1SCC(=O)Nc2c1c(=O)[nH]n2[C@@H]1CCOC(C)(C)C1 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nn(CCC(=O)O)c(C)c1[C@H]1SCC(=O)Nc2c1c(=O)[nH]n2[C@@H]1CCOC(C)(C)C1",
"source_props": {
"bbbp": 0.3,
"plogp": -4.71,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1CN(CCO)[C@H](C)CN1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1CN(CCO)[C@H](C)CN1",
"source_props": {
"bbbp": 0.41,
"plogp": -2.23,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule CN(C(=O)c1ccc(OCCCN)cc1)[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C(=O)c1ccc(OCCCN)cc1)[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O",
"source_props": {
"bbbp": 0.22,
"plogp": -2.39,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule NC(CO)(CO)CO to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(CO)(CO)CO",
"source_props": {
"bbbp": 0.19,
"plogp": -3.3,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule OC[C@@H](O)[C@@H](O)[C@H](O)c1cnn(-c2ccc(Br)cc2)n1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)c1cnn(-c2ccc(Br)cc2)n1",
"source_props": {
"bbbp": 0.41,
"plogp": -2.41,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@@H](NC(=O)CNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(=O)O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@@H](NC(=O)CNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(=O)O",
"source_props": {
"bbbp": 0.48,
"plogp": -2.76,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C",
"source_props": {
"bbbp": 0.33,
"plogp": -4.19,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule COc1ccc(Oc2cc3c(cc2S(=O)(=O)N2CCOCC2)C(=O)Nc2cc(C)ccc2O3)cc1 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(Oc2cc3c(cc2S(=O)(=O)N2CCOCC2)C(=O)Nc2cc(C)ccc2O3)cc1",
"source_props": {
"bbbp": 0.39,
"plogp": -1.52,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule COCCNS(=O)(=O)c1ccc(C(=O)N2CCCCC[C@H]2c2ccc(OC)cc2)cc1 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCNS(=O)(=O)c1ccc(C(=O)N2CCCCC[C@H]2c2ccc(OC)cc2)cc1",
"source_props": {
"bbbp": 0.44,
"plogp": -2.05,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4[C@H](CC[C@@]3(O)C2)[C@]2(O)CC[C@@H](C3=CC(=O)OC3)[C@@]2(C)C[C@H]4O)[C@H](O)[C@H](O)[C@H]1O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4[C@H](CC[C@@]3(O)C2)[C@]2(O)CC[C@@H](C3=CC(=O)OC3)[C@@]2(C)C[C@H]4O)[C@H](O)[C@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.05,
"plogp": -4.69,
"qed": 0.15
}
}
},
{
"instruction": "Modify the molecule CC1(C)OC[C@]23[C@H](C[C@@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3[C@H](O)C[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)O1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)OC[C@]23[C@H](C[C@@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3[C@H](O)C[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)O1",
"source_props": {
"bbbp": 0.18,
"plogp": -3.79,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule C[C@H](O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C",
"source_props": {
"bbbp": 0.03,
"plogp": -2.05,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1",
"source_props": {
"bbbp": 0.23,
"plogp": -2.73,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule N=C(N)N1C[C@H](O)C[C@@H]1C(=O)O to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C(N)N1C[C@H](O)C[C@@H]1C(=O)O",
"source_props": {
"bbbp": 0.13,
"plogp": -3.12,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule NCCCC[C@@H](N)C(=O)N1C[C@@H](O)[C@@H](Cc2cn3ccnc3cn2)C1 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCCCC[C@@H](N)C(=O)N1C[C@@H](O)[C@@H](Cc2cn3ccnc3cn2)C1",
"source_props": {
"bbbp": 0.49,
"plogp": -2.87,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@H](Nc2cc(Cl)ccc2C(=O)O)[C@H](O)[C@H](O)[C@@H]1O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@H](Nc2cc(Cl)ccc2C(=O)O)[C@H](O)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.25,
"plogp": -2.0,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1CC[C@]2(C)[C@H](C[C@H](O)[C@H](O)[C@]23CO3)[C@]1(C)CCC1=CC(=O)O[C@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1CC[C@]2(C)[C@H](C[C@H](O)[C@H](O)[C@]23CO3)[C@]1(C)CCC1=CC(=O)O[C@H]1O",
"source_props": {
"bbbp": 0.19,
"plogp": -3.35,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3c2=O)cc1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3c2=O)cc1",
"source_props": {
"bbbp": 0.04,
"plogp": -3.93,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule CNC[C@H](C)/C(N)=N/O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC[C@H](C)/C(N)=N/O",
"source_props": {
"bbbp": 0.41,
"plogp": -2.27,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2cs/c(=N\\N=C3C4CC5CC(C4)CC3C5)n2-c2ccc(Cl)cc2)cc1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2cs/c(=N\\N=C3C4CC5CC(C4)CC3C5)n2-c2ccc(Cl)cc2)cc1",
"source_props": {
"bbbp": 0.39,
"plogp": -4.96,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)c1C to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)c1C",
"source_props": {
"bbbp": 0.34,
"plogp": -3.89,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule Cc1cn([C@@H]2C[C@H](O)[C@H](O)[C@H](C)O2)c(=O)[nH]c1=O to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cn([C@@H]2C[C@H](O)[C@H](O)[C@H](C)O2)c(=O)[nH]c1=O",
"source_props": {
"bbbp": 0.39,
"plogp": -3.05,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule COc1ccc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)cc1OCCCn1ccnc1C to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)cc1OCCCn1ccnc1C",
"source_props": {
"bbbp": 0.38,
"plogp": -2.4,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C=O)CC(=O)O to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C=O)CC(=O)O",
"source_props": {
"bbbp": 0.19,
"plogp": -3.18,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule CC(C)[N@@+]1(C)C[C@@H](C)[C@@H](O)N1C=O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)[N@@+]1(C)C[C@@H](C)[C@@H](O)N1C=O",
"source_props": {
"bbbp": 0.27,
"plogp": -3.99,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule CN[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@@H](OC)[C@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@@H](OC)[C@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)O",
"source_props": {
"bbbp": 0.19,
"plogp": -2.89,
"qed": 0.15
}
}
},
{
"instruction": "Modify the molecule COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)ccc1OCCCN1CCCCCC1=O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)ccc1OCCCN1CCCCCC1=O",
"source_props": {
"bbbp": 0.32,
"plogp": -2.58,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule Cc1noc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3[C@H](C(=O)O)[C@H]4C=C[C@H]3O4)cc2)c1C to increase its BBBP value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1noc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3[C@H](C(=O)O)[C@H]4C=C[C@H]3O4)cc2)c1C",
"source_props": {
"bbbp": 0.46,
"plogp": -1.99,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c(=O)c2nc(Br)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c(=O)c2nc(Br)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"source_props": {
"bbbp": 0.3,
"plogp": -4.24,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule COc1ccccc1CN1CC2(C1)CN(C(=O)CCNC(C)=O)C[C@@H]1C[C@@H](O)CN12 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccccc1CN1CC2(C1)CN(C(=O)CCNC(C)=O)C[C@@H]1C[C@@H](O)CN12",
"source_props": {
"bbbp": 0.42,
"plogp": -2.61,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule C=C1CC[C@H](O)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@]12O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C1CC[C@H](O)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@]12O",
"source_props": {
"bbbp": 0.47,
"plogp": -2.47,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C)cc3C)[C@@H]2SC1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C)cc3C)[C@@H]2SC1",
"source_props": {
"bbbp": 0.07,
"plogp": -2.13,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@@]34CO)C1=CC[C@H]2C1=CC(=O)OC1 to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@@]34CO)C1=CC[C@H]2C1=CC(=O)OC1",
"source_props": {
"bbbp": 0.17,
"plogp": -2.0,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule O[C@@H]1[C@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O[C@@H]1[C@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.31,
"plogp": -4.56,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule NC[C@@H]1O[C@H](C(=O)N2CCOCC2)[C@H](O)[C@H](O)[C@H]1O to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC[C@@H]1O[C@H](C(=O)N2CCOCC2)[C@H](O)[C@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.41,
"plogp": -4.73,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule COc1cc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@H]24)O3)cc(OC)c1OC to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@H]24)O3)cc(OC)c1OC",
"source_props": {
"bbbp": 0.43,
"plogp": -1.8,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(N5CCCCCC5)o4)c(=O)n32)cc1 to increase its BBBP value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(N5CCCCCC5)o4)c(=O)n32)cc1",
"source_props": {
"bbbp": 0.48,
"plogp": -2.11,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule C=CCNC(=O)C[C@@H]1C(=O)N(Cc2ccc(OC)cc2OC)[C@H](C)[C@@]12CCN(C)C2=O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCNC(=O)C[C@@H]1C(=O)N(Cc2ccc(OC)cc2OC)[C@H](C)[C@@]12CCN(C)C2=O",
"source_props": {
"bbbp": 0.42,
"plogp": -2.01,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule O=C(NCc1ccc2nc[nH]c2c1)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2 to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NCc1ccc2nc[nH]c2c1)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2",
"source_props": {
"bbbp": 0.37,
"plogp": -2.02,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule COCC(=O)N1CCN(CC2(O)CCOCC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCC(=O)N1CCN(CC2(O)CCOCC2)C[C@](O)(COc2ccc(C)c(C)c2)C1",
"source_props": {
"bbbp": 0.37,
"plogp": -4.86,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2coc3c(OC)c(OC)cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)c3c2=O)cc1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2coc3c(OC)c(OC)cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)c3c2=O)cc1",
"source_props": {
"bbbp": 0.1,
"plogp": -4.03,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)[C@H](CCc1ccccc1)N[C@@H]1CCCN2CCC[C@H](C(=O)O)N2C1=O to increase its BBBP value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H]1CCCN2CCC[C@H](C(=O)O)N2C1=O",
"source_props": {
"bbbp": 0.33,
"plogp": -4.44,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule COC(=O)/C(=N/NC(=S)NN)[C@H](C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccccc2nc1O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)/C(=N/NC(=S)NN)[C@H](C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccccc2nc1O",
"source_props": {
"bbbp": 0.39,
"plogp": -2.51,
"qed": 0.06
}
}
},
{
"instruction": "Modify the molecule COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 to increase its BBB permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1",
"source_props": {
"bbbp": 0.12,
"plogp": -1.95,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule CC[C@H]1Oc2ccc(NC(=O)c3ccc(C#N)cc3)cc2CN(Cc2ccc3c(c2)OCO3)C1=O to increase its BBB permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H]1Oc2ccc(NC(=O)c3ccc(C#N)cc3)cc2CN(Cc2ccc3c(c2)OCO3)C1=O",
"source_props": {
"bbbp": 0.37,
"plogp": -1.99,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule Nc1nc(O)c2nc(SCc3ccccc3)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc(O)c2nc(SCc3ccccc3)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1",
"source_props": {
"bbbp": 0.25,
"plogp": -2.38,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1",
"source_props": {
"bbbp": 0.17,
"plogp": -2.57,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule CCN(C(=O)CNC(=O)[C@H](CC[S@](C)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccc(F)cc1)C(N)=O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(C(=O)CNC(=O)[C@H](CC[S@](C)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccc(F)cc1)C(N)=O",
"source_props": {
"bbbp": 0.31,
"plogp": -2.73,
"qed": 0.19
}
}
},
{
"instruction": "Modify the molecule COc1cc(COc2ccc(CN(C(=O)c3sccc3C)[C@H]3CCCCNC3=O)cc2)cc(OC)c1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(COc2ccc(CN(C(=O)c3sccc3C)[C@H]3CCCCNC3=O)cc2)cc(OC)c1",
"source_props": {
"bbbp": 0.19,
"plogp": -1.56,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule COC(=O)c1ccc(CN2CCc3nnc(CCNC(=O)c4ccc(OC)cc4)n3CC2)cc1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)c1ccc(CN2CCc3nnc(CCNC(=O)c4ccc(OC)cc4)n3CC2)cc1",
"source_props": {
"bbbp": 0.46,
"plogp": -2.62,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OCC3 to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OCC3",
"source_props": {
"bbbp": 0.39,
"plogp": -2.7,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule Cc1cccc[n+]1CC(P(=O)(O)O)P(=O)(O)O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cccc[n+]1CC(P(=O)(O)O)P(=O)(O)O",
"source_props": {
"bbbp": 0.41,
"plogp": -2.05,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule Nc1c(C(=O)O)ccc[n+]1[O-] to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1c(C(=O)O)ccc[n+]1[O-]",
"source_props": {
"bbbp": 0.44,
"plogp": -1.64,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule O=C(CCCN1CCCCCC1)N[C@@H](CO)C(=O)O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CCCN1CCCCCC1)N[C@@H](CO)C(=O)O",
"source_props": {
"bbbp": 0.31,
"plogp": -4.06,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule Cc1cc(C[C@@H]2CN(C(=O)c3ccc(-c4nc[nH]n4)cc3)C[C@H]2O)n[nH]1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(C[C@@H]2CN(C(=O)c3ccc(-c4nc[nH]n4)cc3)C[C@H]2O)n[nH]1",
"source_props": {
"bbbp": 0.15,
"plogp": -1.63,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule C[C@@]1(O)C[C@@H](O)[C@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@@H]21 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@]1(O)C[C@@H](O)[C@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@@H]21",
"source_props": {
"bbbp": 0.39,
"plogp": -4.61,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule CCSC[C@@H](C)NCc1nc(O)n[nH]1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCSC[C@@H](C)NCc1nc(O)n[nH]1",
"source_props": {
"bbbp": 0.41,
"plogp": -1.88,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule C[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2",
"source_props": {
"bbbp": 0.39,
"plogp": -1.69,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule COc1ccc(OC)c([C@@H]2SCC(=O)N(CC(=O)NC[C@@H]3CCCO3)c3c2c(-c2ccccc2)nn3-c2ccc(F)cc2)c1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(OC)c([C@@H]2SCC(=O)N(CC(=O)NC[C@@H]3CCCO3)c3c2c(-c2ccccc2)nn3-c2ccc(F)cc2)c1",
"source_props": {
"bbbp": 0.36,
"plogp": -2.01,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1O[C@H](n2nc(SCc3cn([C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(=O)nc3O)c(=O)nc2O)[C@H](OC(C)=O)[C@H]1OC(C)=O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1O[C@H](n2nc(SCc3cn([C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(=O)nc3O)c(=O)nc2O)[C@H](OC(C)=O)[C@H]1OC(C)=O",
"source_props": {
"bbbp": 0.37,
"plogp": -5.24,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule COc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)ccc1OCCCn1cccn1 to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)ccc1OCCCn1cccn1",
"source_props": {
"bbbp": 0.29,
"plogp": -2.93,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule NC1=Nc2nc3cc4c(cc3n2[C@H](c2ccc(OCc3cccc(F)c3)cc2)N1)OCCCO4 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC1=Nc2nc3cc4c(cc3n2[C@H](c2ccc(OCc3cccc(F)c3)cc2)N1)OCCCO4",
"source_props": {
"bbbp": 0.25,
"plogp": -2.6,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule CCOc1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1 to increase its blood-brain barrier permeability value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1",
"source_props": {
"bbbp": 0.44,
"plogp": -2.1,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule CC[C@@H](C)NC(=O)[C@H]1CSCN1S(=O)(=O)c1cnc2[nH]c(=O)[nH]c(=O)c2c1 to increase its BBB permeability value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@@H](C)NC(=O)[C@H]1CSCN1S(=O)(=O)c1cnc2[nH]c(=O)[nH]c(=O)c2c1",
"source_props": {
"bbbp": 0.15,
"plogp": -2.48,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule C=CCn1c(=O)[nH]c(O)c(C2=NN[C@H](c3cccc([N+](=O)[O-])c3)C2)c1=O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCn1c(=O)[nH]c(O)c(C2=NN[C@H](c3cccc([N+](=O)[O-])c3)C2)c1=O",
"source_props": {
"bbbp": 0.42,
"plogp": -1.57,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H]1CCCCNC1=O to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H]1CCCCNC1=O",
"source_props": {
"bbbp": 0.36,
"plogp": -4.71,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule COc1ccc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)cc1OCCCn1cccn1 to increase its BBB permeability value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)cc1OCCCn1cccn1",
"source_props": {
"bbbp": 0.38,
"plogp": -2.74,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule Nc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O to increase its blood-brain barrier permeability value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.47,
"plogp": -4.63,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule N=C(N)NCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C(N)NCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O",
"source_props": {
"bbbp": 0.19,
"plogp": -3.86,
"qed": 0.08
}
}
},
{
"instruction": "Modify the molecule CSCC[C@@H](C(=O)O)N(C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)N=O to increase its BBBP value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CSCC[C@@H](C(=O)O)N(C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)N=O",
"source_props": {
"bbbp": 0.28,
"plogp": -5.0,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3ccc4nc(CC(C)C)[nH]c4c3)c(=O)cc1[C@H](NC(C)=O)CC2 to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3ccc4nc(CC(C)C)[nH]c4c3)c(=O)cc1[C@H](NC(C)=O)CC2",
"source_props": {
"bbbp": 0.35,
"mutagenicity": 0.59,
"plogp": -2.16,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule CN(C)c1cc[n+](-c2nc(NC(=O)C(F)(F)F)nc3c2ncn3[C@H]2C[C@H](O)[C@H](CO)O2)cc1 to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)c1cc[n+](-c2nc(NC(=O)C(F)(F)F)nc3c2ncn3[C@H]2C[C@H](O)[C@H](CO)O2)cc1",
"source_props": {
"bbbp": 0.39,
"mutagenicity": 0.81,
"plogp": -2.72,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule CCOC(OCC)[C@@](CO)(OCc1ccc(OC)cc1)[C@H](O)[C@H]1COC(C)(C)O1 to increase its BBBP value, decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(OCC)[C@@](CO)(OCc1ccc(OC)cc1)[C@H](O)[C@H]1COC(C)(C)O1",
"source_props": {
"bbbp": 0.46,
"mutagenicity": 0.57,
"plogp": -1.43,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule CO[C@@H]1[C@@H](CO)O[C@H](n2cnc3c(=S)[nH]c(N)nc32)[C@@H]1O to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@@H]1[C@@H](CO)O[C@H](n2cnc3c(=S)[nH]c(N)nc32)[C@@H]1O",
"source_props": {
"bbbp": 0.48,
"mutagenicity": 0.68,
"plogp": -3.25,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule Cc1cc[n+](-c2nc(O)[nH]c(=O)c2[N+](=O)[O-])cc1 to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc[n+](-c2nc(O)[nH]c(=O)c2[N+](=O)[O-])cc1",
"source_props": {
"bbbp": 0.46,
"mutagenicity": 0.59,
"plogp": -1.87,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule Cc1cn([C@H]2C[C@@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cn([C@H]2C[C@@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O",
"source_props": {
"bbbp": 0.41,
"mutagenicity": 0.99,
"plogp": -2.68,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule Oc1ccc2c(c1O)CNC[C@H]2O to increase its BBBP value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Oc1ccc2c(c1O)CNC[C@H]2O",
"source_props": {
"bbbp": 0.15,
"mutagenicity": 0.57,
"plogp": -1.72,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1",
"source_props": {
"bbbp": 0.05,
"mutagenicity": 0.57,
"plogp": -3.73,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule OCc1cn(C[C@H]2OC[C@H](O)[C@H]2NCC2CC2)nn1 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OCc1cn(C[C@H]2OC[C@H](O)[C@H]2NCC2CC2)nn1",
"source_props": {
"bbbp": 0.4,
"mutagenicity": 0.67,
"plogp": -3.44,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@@H](n2cnc3c(NCCc4ccc(O)c(O)c4)ncnc32)[C@@H](O)[C@@H]1O to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@@H](n2cnc3c(NCCc4ccc(O)c(O)c4)ncnc32)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.29,
"mutagenicity": 0.76,
"plogp": -2.62,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule CCc1ccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1 to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCc1ccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1",
"source_props": {
"bbbp": 0.43,
"mutagenicity": 0.61,
"plogp": -2.21,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule CN(C)c1ccc(/C=N/Nc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1 to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)c1ccc(/C=N/Nc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1",
"source_props": {
"bbbp": 0.11,
"mutagenicity": 0.71,
"plogp": -3.28,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule O=c1c(-c2ccccc2F)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12 to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(-c2ccccc2F)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12",
"source_props": {
"bbbp": 0.39,
"mutagenicity": 0.65,
"plogp": -1.73,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule O[C@@H]1CO[C@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O[C@@H]1CO[C@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.3,
"mutagenicity": 0.59,
"plogp": -3.54,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.27,
"mutagenicity": 0.53,
"plogp": -4.06,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule Cc1nnnn1/N=C\\c1ccc(O)c([C@H](c2ccc(O)cc2)c2cc(/C=N/n3nnnc3C)ccc2O)c1 to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nnnn1/N=C\\c1ccc(O)c([C@H](c2ccc(O)cc2)c2cc(/C=N/n3nnnc3C)ccc2O)c1",
"source_props": {
"bbbp": 0.23,
"mutagenicity": 0.62,
"plogp": -0.88,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule C=C/C=c1\\c(=C/C)c(O)c(C2=NNC(=O)/C2=C\\Nc2ccncc2)c(=O)n1C to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C/C=c1\\c(=C/C)c(O)c(C2=NNC(=O)/C2=C\\Nc2ccncc2)c(=O)n1C",
"source_props": {
"bbbp": 0.35,
"mutagenicity": 0.55,
"plogp": -2.28,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule CCc1nccn1CCOc1cc(CN2CCN(C(=O)COC)C[C@@](O)(COc3ccc(F)cc3)C2)ccc1OC to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCc1nccn1CCOc1cc(CN2CCN(C(=O)COC)C[C@@](O)(COc3ccc(F)cc3)C2)ccc1OC",
"source_props": {
"bbbp": 0.45,
"mutagenicity": 0.53,
"plogp": -3.37,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule O=C1C=C(O)/C(=N\\O)C=C1NO to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1C=C(O)/C(=N\\O)C=C1NO",
"source_props": {
"bbbp": 0.23,
"mutagenicity": 0.91,
"plogp": -2.47,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule COc1ccc(O)c(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c1 to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(O)c(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c1",
"source_props": {
"bbbp": 0.31,
"mutagenicity": 0.59,
"plogp": -1.4,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@@H]3CCOC3=O)ccc2Cl)C[C@@H](C)O1 to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@@H]3CCOC3=O)ccc2Cl)C[C@@H](C)O1",
"source_props": {
"bbbp": 0.34,
"mutagenicity": 0.52,
"plogp": -0.87,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule Nc1nnc(N)c(N)c1N to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nnc(N)c(N)c1N",
"source_props": {
"bbbp": 0.33,
"mutagenicity": 0.83,
"plogp": -2.73,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule CN(C)CCNc1c(NC[C@H](O)CN2CCOCC2)c(=O)c1=O to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)CCNc1c(NC[C@H](O)CN2CCOCC2)c(=O)c1=O",
"source_props": {
"bbbp": 0.41,
"mutagenicity": 0.56,
"plogp": -2.66,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@@H]3c1cccc(O)c1)C2=O to increase its BBBP value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@@H]3c1cccc(O)c1)C2=O",
"source_props": {
"bbbp": 0.12,
"mutagenicity": 0.6,
"plogp": -1.31,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.15,
"mutagenicity": 0.53,
"plogp": -1.97,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule CC[C@@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN([C@@H](CC)c2ccccc2)C1=O to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN([C@@H](CC)c2ccccc2)C1=O",
"source_props": {
"bbbp": 0.34,
"mutagenicity": 0.64,
"plogp": -1.38,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule COC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(C)=O)CCCC1 to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(C)=O)CCCC1",
"source_props": {
"bbbp": 0.45,
"mutagenicity": 0.67,
"plogp": -1.96,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule C#CCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C#CCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1",
"source_props": {
"bbbp": 0.47,
"mutagenicity": 0.6,
"plogp": -1.27,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@H](n2c(NCCc3ccccc3)nc3c(O)ncnc32)[C@@H](O)[C@H]1O to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@H](n2c(NCCc3ccccc3)nc3c(O)ncnc32)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.32,
"mutagenicity": 0.56,
"plogp": -2.53,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule CN[C@@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@H]1OC to increase its BBBP value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN[C@@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@H]1OC",
"source_props": {
"bbbp": 0.11,
"mutagenicity": 0.66,
"plogp": -1.54,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule CC(C)=CCC1=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)c2ccccc2C1=O to increase its BBBP value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)=CCC1=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)c2ccccc2C1=O",
"source_props": {
"bbbp": 0.38,
"mutagenicity": 0.76,
"plogp": -2.34,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule CNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O)NC(=O)OCc1ccccc1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O)NC(=O)OCc1ccccc1",
"source_props": {
"bbbp": 0.34,
"mutagenicity": 0.63,
"plogp": -3.84,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule CCN(CCC#N)c1ccc([C@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)c(C)c1 to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(CCC#N)c1ccc([C@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)c(C)c1",
"source_props": {
"bbbp": 0.4,
"mutagenicity": 0.54,
"plogp": -3.54,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3cccnc3)O[C@@H]2[C@@H]1O to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3cccnc3)O[C@@H]2[C@@H]1O",
"source_props": {
"bbbp": 0.35,
"mutagenicity": 0.61,
"plogp": -2.92,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CCO[C@H](c4ccccc4)C3)c(=O)cc1[C@@H](NC(C)=O)CC2 to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CCO[C@H](c4ccccc4)C3)c(=O)cc1[C@@H](NC(C)=O)CC2",
"source_props": {
"bbbp": 0.45,
"mutagenicity": 0.6,
"plogp": -3.05,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1nc(N/N=C/c1ccc(O)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1nc(N/N=C/c1ccc(O)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.18,
"mutagenicity": 0.77,
"plogp": -3.06,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule C1C[C@H]2CNC[C@H]1N2 to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C1C[C@H]2CNC[C@H]1N2",
"source_props": {
"bbbp": 0.39,
"mutagenicity": 0.58,
"plogp": -3.72,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC1=O to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC1=O",
"source_props": {
"bbbp": 0.44,
"mutagenicity": 0.62,
"plogp": -2.26,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule CC(C)[C@@H](NN)C(=O)O to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)[C@@H](NN)C(=O)O",
"source_props": {
"bbbp": 0.48,
"mutagenicity": 0.55,
"plogp": -1.68,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)ccc12 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)ccc12",
"source_props": {
"bbbp": 0.34,
"mutagenicity": 0.65,
"plogp": -2.7,
"qed": 0.08
}
}
},
{
"instruction": "Modify the molecule O=C(c1cccs1)[C@@H]1[C@H](c2ccc(O)c(O)c2)NC(=S)N[C@]1(O)C(F)(F)F to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(c1cccs1)[C@@H]1[C@H](c2ccc(O)c(O)c2)NC(=S)N[C@]1(O)C(F)(F)F",
"source_props": {
"bbbp": 0.49,
"mutagenicity": 0.56,
"plogp": -0.8,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(O)cc3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(O)cc3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"bbbp": 0.38,
"mutagenicity": 0.63,
"plogp": -1.27,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule N=c1c(C(=O)NC[C@@H]2CCCO2)cc2c(=O)n3ccccc3nc2n1CCCO to increase its BBBP value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=c1c(C(=O)NC[C@@H]2CCCO2)cc2c(=O)n3ccccc3nc2n1CCCO",
"source_props": {
"bbbp": 0.28,
"mutagenicity": 0.66,
"plogp": -1.35,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule Nc1cc[nH]c(=O)c1N to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1cc[nH]c(=O)c1N",
"source_props": {
"bbbp": 0.4,
"mutagenicity": 0.62,
"plogp": -1.73,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)[C@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)[C@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O",
"source_props": {
"bbbp": 0.34,
"mutagenicity": 0.55,
"plogp": -1.61,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1 to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1",
"source_props": {
"bbbp": 0.4,
"mutagenicity": 0.6,
"plogp": -0.84,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule COc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O",
"source_props": {
"bbbp": 0.46,
"mutagenicity": 0.67,
"plogp": -2.12,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H]1CCC(=O)N1)C(=O)OC to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H]1CCC(=O)N1)C(=O)OC",
"source_props": {
"bbbp": 0.12,
"mutagenicity": 0.52,
"plogp": -3.04,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule Nc1nc(O)c2nc(N3CCCCC3)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc(O)c2nc(N3CCCCC3)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1",
"source_props": {
"bbbp": 0.33,
"mutagenicity": 0.57,
"plogp": -3.54,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule O=C(NC[C@H]1OC[C@@H](NC2CCNCC2)[C@@H]1O)c1cccs1 to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NC[C@H]1OC[C@@H](NC2CCNCC2)[C@@H]1O)c1cccs1",
"source_props": {
"bbbp": 0.45,
"mutagenicity": 0.53,
"plogp": -2.42,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule N=C1NC(=O)C(Br)(Cc2ccc(C(=O)O)cc2)C(=O)N1 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C1NC(=O)C(Br)(Cc2ccc(C(=O)O)cc2)C(=O)N1",
"source_props": {
"bbbp": 0.21,
"mutagenicity": 0.82,
"plogp": -1.51,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CCn1ncc(C2=NS(=O)(=O)N(C)C(C(=O)NCCN3CCOCC3)=C2)c1C to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCn1ncc(C2=NS(=O)(=O)N(C)C(C(=O)NCCN3CCOCC3)=C2)c1C",
"source_props": {
"bbbp": 0.49,
"mutagenicity": 0.69,
"plogp": -1.88,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule Nc1nc(N)c2nc3c(nc2n1)C(=O)N(c1ccc(C(=O)O)cc1)C3 to increase its BBBP value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc(N)c2nc3c(nc2n1)C(=O)N(c1ccc(C(=O)O)cc1)C3",
"source_props": {
"bbbp": 0.12,
"mutagenicity": 0.52,
"plogp": -0.82,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule COCC(=O)N1CCN(Cc2ccc(OCCCNC(C)=O)cc2)C[C@](O)(COc2ccc(F)c(F)c2)C1 to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCC(=O)N1CCN(Cc2ccc(OCCCNC(C)=O)cc2)C[C@](O)(COc2ccc(F)c(F)c2)C1",
"source_props": {
"bbbp": 0.46,
"mutagenicity": 0.51,
"plogp": -3.73,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)OCCCN[C@@H]1c2ccccc2Nc2cccc([N+](=O)[O-])c21)C(N)=O to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)OCCCN[C@@H]1c2ccccc2Nc2cccc([N+](=O)[O-])c21)C(N)=O",
"source_props": {
"bbbp": 0.15,
"mutagenicity": 0.56,
"plogp": -3.27,
"qed": 0.03
}
}
},
{
"instruction": "Modify the molecule CNC(=O)c1ccc(NC(=O)CCCNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1 to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC(=O)c1ccc(NC(=O)CCCNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1",
"source_props": {
"bbbp": 0.49,
"mutagenicity": 0.52,
"plogp": -2.46,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]cnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]cnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.39,
"mutagenicity": 0.73,
"plogp": -3.82,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule O=C(COc1ccc(Br)cc1)Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(COc1ccc(Br)cc1)Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1",
"source_props": {
"bbbp": 0.32,
"mutagenicity": 0.55,
"plogp": -2.62,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule O=C(CCn1ccnc1)N[C@@H]1COC[C@@H](O)[C@H]1O to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CCn1ccnc1)N[C@@H]1COC[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.39,
"mutagenicity": 0.51,
"plogp": -3.22,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)N2[C@H](c4ccco4)[C@@H]4C(=O)N(c5ccc(OCC)cc5[N+](=O)[O-])C(=O)[C@@H]4N2[C@H]3c2ccco2)c([N+](=O)[O-])c1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)N2[C@H](c4ccco4)[C@@H]4C(=O)N(c5ccc(OCC)cc5[N+](=O)[O-])C(=O)[C@@H]4N2[C@H]3c2ccco2)c([N+](=O)[O-])c1",
"source_props": {
"bbbp": 0.18,
"mutagenicity": 0.61,
"plogp": -0.88,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]cnc2c1nc(N1CCCC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O to increase its BBBP value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]cnc2c1nc(N1CCCC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.37,
"mutagenicity": 0.66,
"plogp": -3.81,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule C[C@H](O)[C@@H](N)C(=O)NCc1cccc(CO)c1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](O)[C@@H](N)C(=O)NCc1cccc(CO)c1",
"source_props": {
"bbbp": 0.38,
"mutagenicity": 0.51,
"plogp": -1.42,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule Nc1nc(O)c2nc(SCc3ccccc3Br)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc(O)c2nc(SCc3ccccc3Br)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1",
"source_props": {
"bbbp": 0.41,
"mutagenicity": 0.56,
"plogp": -2.04,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule CC(C)c1nc(CNC(=O)c2ccc(NC[C@H](O)CO)nc2)no1 to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)c1nc(CNC(=O)c2ccc(NC[C@H](O)CO)nc2)no1",
"source_props": {
"bbbp": 0.43,
"mutagenicity": 0.59,
"plogp": -1.27,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule CN1C(=O)N(C)[C@]2(c3ccccc3)N=c3s/c(=C\\C=C/c4ccc([N+](=O)[O-])o4)c(=O)n3N[C@]12c1ccccc1 to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN1C(=O)N(C)[C@]2(c3ccccc3)N=c3s/c(=C\\C=C/c4ccc([N+](=O)[O-])o4)c(=O)n3N[C@]12c1ccccc1",
"source_props": {
"bbbp": 0.34,
"mutagenicity": 0.62,
"plogp": -0.99,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule C[C@H](O)[C@H](O)[C@H](O)C(/C=N\\Nc1ccccc1)=N\\Nc1ccccc1 to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](O)[C@H](O)[C@H](O)C(/C=N\\Nc1ccccc1)=N\\Nc1ccccc1",
"source_props": {
"bbbp": 0.45,
"mutagenicity": 0.52,
"plogp": -0.9,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12",
"source_props": {
"bbbp": 0.07,
"mutagenicity": 0.61,
"plogp": -2.44,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule CCc1nnc(N/N=C/c2ccc(O)cc2O)n1N to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCc1nnc(N/N=C/c2ccc(O)cc2O)n1N",
"source_props": {
"bbbp": 0.48,
"mutagenicity": 0.9,
"plogp": -0.93,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2ccc(OCCN)cc2)[C@@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2ccc(OCCN)cc2)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.28,
"mutagenicity": 0.53,
"plogp": -2.36,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c(-c3ccc(O)cc3)coc2c1",
"source_props": {
"bbbp": 0.08,
"mutagenicity": 0.6,
"plogp": -2.2,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1[C@H](OC(=O)c2ccc(O)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1[C@H](OC(=O)c2ccc(O)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"bbbp": 0.46,
"mutagenicity": 0.64,
"plogp": -2.24,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule NCC[C@H]1CNCCN1 to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCC[C@H]1CNCCN1",
"source_props": {
"bbbp": 0.25,
"mutagenicity": 0.67,
"plogp": -2.84,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@@H](O)[C@H]1N to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@@H](O)[C@H]1N",
"source_props": {
"bbbp": 0.44,
"mutagenicity": 0.61,
"plogp": -2.88,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule CCc1n[nH]c(=N/N=C/c2cc(Cl)ccc2O)n1N to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCc1n[nH]c(=N/N=C/c2cc(Cl)ccc2O)n1N",
"source_props": {
"bbbp": 0.35,
"mutagenicity": 0.68,
"plogp": -1.3,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3c2=O)cc1 to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3c2=O)cc1",
"source_props": {
"bbbp": 0.04,
"mutagenicity": 0.52,
"plogp": -3.93,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule CNC[C@H](C)/C(N)=N/O to increase its BBBP value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC[C@H](C)/C(N)=N/O",
"source_props": {
"bbbp": 0.41,
"mutagenicity": 0.65,
"plogp": -2.27,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCO)c1=N to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCO)c1=N",
"source_props": {
"bbbp": 0.25,
"mutagenicity": 0.58,
"plogp": -0.94,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule Cc1cn([C@@H]2C[C@H](O)[C@H](O)[C@H](C)O2)c(=O)[nH]c1=O to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cn([C@@H]2C[C@H](O)[C@H](O)[C@H](C)O2)c(=O)[nH]c1=O",
"source_props": {
"bbbp": 0.39,
"mutagenicity": 0.55,
"plogp": -3.05,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule N=C(N)NCCC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C(N)NCCC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O",
"source_props": {
"bbbp": 0.4,
"mutagenicity": 0.93,
"plogp": -0.91,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1",
"source_props": {
"bbbp": 0.12,
"mutagenicity": 0.89,
"plogp": -1.95,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule Nc1c(C(=O)O)ccc[n+]1[O-] to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1c(C(=O)O)ccc[n+]1[O-]",
"source_props": {
"bbbp": 0.44,
"mutagenicity": 0.53,
"plogp": -1.64,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule CCOc1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1",
"source_props": {
"bbbp": 0.44,
"mutagenicity": 0.68,
"plogp": -2.1,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule C=CCn1c(=O)[nH]c(O)c(C2=NN[C@H](c3cccc([N+](=O)[O-])c3)C2)c1=O to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCn1c(=O)[nH]c(O)c(C2=NN[C@H](c3cccc([N+](=O)[O-])c3)C2)c1=O",
"source_props": {
"bbbp": 0.42,
"mutagenicity": 0.66,
"plogp": -1.57,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule NCCCC[C@H]1NC(=O)[C@@H](CCCCN)NC1=O to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCCCC[C@H]1NC(=O)[C@@H](CCCCN)NC1=O",
"source_props": {
"bbbp": 0.43,
"mutagenicity": 0.55,
"plogp": -2.26,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule NC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O",
"source_props": {
"bbbp": 0.42,
"mutagenicity": 0.57,
"plogp": -1.93,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule N=C(NN)N1CCOCC1 to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C(NN)N1CCOCC1",
"source_props": {
"bbbp": 0.43,
"mutagenicity": 0.85,
"plogp": -2.47,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule C[C@H](NC(=O)CNC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12)C(=O)NCc1ccccc1 to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](NC(=O)CNC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12)C(=O)NCc1ccccc1",
"source_props": {
"bbbp": 0.45,
"mutagenicity": 0.59,
"plogp": -2.46,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O",
"source_props": {
"bbbp": 0.1,
"mutagenicity": 0.51,
"plogp": -2.45,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C(=O)O)oc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C(=O)O)oc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O",
"source_props": {
"bbbp": 0.42,
"mutagenicity": 0.53,
"plogp": -1.4,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O",
"source_props": {
"bbbp": 0.05,
"mutagenicity": 0.7,
"plogp": -3.0,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule O=C1c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21 to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21",
"source_props": {
"bbbp": 0.1,
"mutagenicity": 0.76,
"plogp": -3.51,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule NCc1cc(N)c(O)c(CN)c1 to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCc1cc(N)c(O)c(CN)c1",
"source_props": {
"bbbp": 0.28,
"mutagenicity": 0.51,
"plogp": -1.08,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c12 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c12",
"source_props": {
"bbbp": 0.07,
"mutagenicity": 0.59,
"plogp": -2.89,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1",
"source_props": {
"bbbp": 0.44,
"mutagenicity": 0.75,
"plogp": -2.76,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12",
"source_props": {
"bbbp": 0.05,
"mutagenicity": 0.57,
"plogp": -3.46,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule Nc1nc2c(nc(NOCc3ccccc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc2c(nc(NOCc3ccccc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1",
"source_props": {
"bbbp": 0.31,
"mutagenicity": 0.67,
"plogp": -3.44,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule CCC(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCC(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O",
"source_props": {
"bbbp": 0.11,
"mutagenicity": 0.94,
"plogp": -2.69,
"qed": 0.19
}
}
},
{
"instruction": "Modify the molecule O=C(O)c1cc(O)c2c(c1)C(=O)c1c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c1C2=O to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)c1cc(O)c2c(c1)C(=O)c1c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c1C2=O",
"source_props": {
"bbbp": 0.04,
"mutagenicity": 0.77,
"plogp": -3.3,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule COc1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2N=[N+]=[N-])cc1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2N=[N+]=[N-])cc1",
"source_props": {
"bbbp": 0.47,
"mutagenicity": 0.71,
"plogp": -1.79,
"qed": 0.1
}
}
},
{
"instruction": "Modify the molecule COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl",
"source_props": {
"bbbp": 0.37,
"mutagenicity": 0.7,
"plogp": -1.09,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule CC(/C=N/NC1=NCCN1)=N/NC1=NCCN1 to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(/C=N/NC1=NCCN1)=N/NC1=NCCN1",
"source_props": {
"bbbp": 0.29,
"mutagenicity": 0.8,
"plogp": -3.41,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule NC(N)=N/N=C(/C[n+]1ccccc1)c1ccc([N+](=O)[O-])cc1 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(N)=N/N=C(/C[n+]1ccccc1)c1ccc([N+](=O)[O-])cc1",
"source_props": {
"bbbp": 0.43,
"mutagenicity": 0.93,
"plogp": -0.83,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(OC)cc2)CC3)o1 to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(OC)cc2)CC3)o1",
"source_props": {
"bbbp": 0.48,
"mutagenicity": 0.56,
"plogp": -2.53,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule C[C@H](CO)Nc1nc(NNc2ccc(N=[SH](=O)O)cc2)cc(C2CC2)n1 to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](CO)Nc1nc(NNc2ccc(N=[SH](=O)O)cc2)cc(C2CC2)n1",
"source_props": {
"bbbp": 0.47,
"mutagenicity": 0.75,
"plogp": -1.22,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule O=Cc1nc(C(=O)O)cs1 to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=Cc1nc(C(=O)O)cs1",
"source_props": {
"bbbp": 0.43,
"mutagenicity": 0.52,
"plogp": -0.83,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule Nc1cc2[nH]cnc2c(=O)[nH]1 to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1cc2[nH]cnc2c(=O)[nH]1",
"source_props": {
"bbbp": 0.48,
"mutagenicity": 0.53,
"plogp": -1.67,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C3/NC(=O)S[C@@H]3CC(=O)OC)NC2=O)cc1 to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C3/NC(=O)S[C@@H]3CC(=O)OC)NC2=O)cc1",
"source_props": {
"bbbp": 0.42,
"mutagenicity": 0.52,
"plogp": -1.64,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule O[C@H]1CNC[C@@H]1F to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O[C@H]1CNC[C@@H]1F",
"source_props": {
"bbbp": 0.48,
"mutagenicity": 0.84,
"plogp": -3.35,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1",
"source_props": {
"bbbp": 0.29,
"mutagenicity": 0.71,
"plogp": -3.21,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule COc1ccc(CNC(=O)C[C@@H]2O[C@H](CNC(=O)c3cccc(F)c3)[C@@H](O)[C@H]2O)cc1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(CNC(=O)C[C@@H]2O[C@H](CNC(=O)c3cccc(F)c3)[C@@H](O)[C@H]2O)cc1",
"source_props": {
"bbbp": 0.17,
"mutagenicity": 0.52,
"plogp": -1.26,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule NNc1nc(N)n[nH]1 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NNc1nc(N)n[nH]1",
"source_props": {
"bbbp": 0.43,
"mutagenicity": 0.8,
"plogp": -2.85,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule Cc1cc(=O)[nH]c(NN[C@@H](C#N)c2cccc(O)c2)n1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(=O)[nH]c(NN[C@@H](C#N)c2cccc(O)c2)n1",
"source_props": {
"bbbp": 0.35,
"mutagenicity": 0.6,
"plogp": -1.41,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1CO)C(C)C to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1CO)C(C)C",
"source_props": {
"bbbp": 0.34,
"mutagenicity": 0.72,
"plogp": -1.1,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O",
"source_props": {
"bbbp": 0.44,
"mutagenicity": 0.71,
"plogp": -1.01,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule Cc1ccc2c(c1)-c1nc3nc(N)[nH]c(=O)c3cc1[C@@H](O)O2 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc2c(c1)-c1nc3nc(N)[nH]c(=O)c3cc1[C@@H](O)O2",
"source_props": {
"bbbp": 0.36,
"mutagenicity": 0.59,
"plogp": -1.05,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1ccc(N/N=C/[C@H](O)[C@H](O)[C@H](O)CO)cc1 to increase its BBBP value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1ccc(N/N=C/[C@H](O)[C@H](O)[C@H](O)CO)cc1",
"source_props": {
"bbbp": 0.35,
"mutagenicity": 0.68,
"plogp": -2.7,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NCc3ccccn3)c(=O)cc1[C@H](NC(C)=O)CC2 to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NCc3ccccn3)c(=O)cc1[C@H](NC(C)=O)CC2",
"source_props": {
"bbbp": 0.47,
"mutagenicity": 0.54,
"plogp": -2.68,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule C[n+]1c(C=NNC(=N)N)cn2ccccc21 to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[n+]1c(C=NNC(=N)N)cn2ccccc21",
"source_props": {
"bbbp": 0.44,
"mutagenicity": 0.94,
"plogp": -2.73,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCNC(=O)c2ccccn2)[C@@H](O)[C@H]1O to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCNC(=O)c2ccccn2)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.47,
"mutagenicity": 0.55,
"plogp": -3.45,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule CNc1ncnc2c1c(C(=N)S)cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNc1ncnc2c1c(C(=N)S)cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.41,
"mutagenicity": 0.73,
"plogp": -3.39,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(=O)Cc3csc(C)n3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(=O)Cc3csc(C)n3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"bbbp": 0.35,
"mutagenicity": 0.58,
"plogp": -1.38,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule O=C(O)c1nn[nH]c1-c1cc([N+](=O)[O-])ccc1O to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)c1nn[nH]c1-c1cc([N+](=O)[O-])ccc1O",
"source_props": {
"bbbp": 0.26,
"mutagenicity": 0.82,
"plogp": -0.82,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule CC(C)=CCC/C(C)=C/COC[C@@H]1O[C@H](n2ccc(O)nc2=O)[C@@H](O)[C@H]1O to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)=CCC/C(C)=C/COC[C@@H]1O[C@H](n2ccc(O)nc2=O)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.41,
"mutagenicity": 0.54,
"plogp": -2.01,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2CCCC[C@H]2O)[C@@H]1O to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2CCCC[C@H]2O)[C@@H]1O",
"source_props": {
"bbbp": 0.3,
"mutagenicity": 0.55,
"plogp": -3.04,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule O=C(C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1cccc([N+](=O)[O-])c1)OC[C@@H]1CCCO1 to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1cccc([N+](=O)[O-])c1)OC[C@@H]1CCCO1",
"source_props": {
"bbbp": 0.49,
"mutagenicity": 0.65,
"plogp": -1.57,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule CNCc1cn(C[C@H]2O[C@@H](CC(=O)NC3CC3)[C@H](O)[C@@H]2O)nn1 to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNCc1cn(C[C@H]2O[C@@H](CC(=O)NC3CC3)[C@H](O)[C@@H]2O)nn1",
"source_props": {
"bbbp": 0.33,
"mutagenicity": 0.71,
"plogp": -3.72,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule Cc1ccc([C@H]2NC(=N)Nc3nc4cc5c(cc4n32)OCCCO5)cc1 to increase its BBBP value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc([C@H]2NC(=N)Nc3nc4cc5c(cc4n32)OCCCO5)cc1",
"source_props": {
"bbbp": 0.48,
"mutagenicity": 0.83,
"plogp": -3.45,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@@H]1O to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.27,
"mutagenicity": 0.54,
"plogp": -4.06,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule CC(/C=N\\NC1=NCCN1)=N/NC1=NCCN1 to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(/C=N\\NC1=NCCN1)=N/NC1=NCCN1",
"source_props": {
"bbbp": 0.26,
"mutagenicity": 0.83,
"plogp": -3.41,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule COC[C@@H](O)CNC(=O)c1cn2cc(-c3cc(C)oc3C)n(C)c(=O)c2n1 to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC[C@@H](O)CNC(=O)c1cn2cc(-c3cc(C)oc3C)n(C)c(=O)c2n1",
"source_props": {
"bbbp": 0.41,
"mutagenicity": 0.7,
"plogp": -1.49,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule O=C1OC[C@H]2[C@@H]1Cc1cc(O)c(O)cc1[C@H]2c1ccc(O)c(O)c1 to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1OC[C@H]2[C@@H]1Cc1cc(O)c(O)cc1[C@H]2c1ccc(O)c(O)c1",
"source_props": {
"bbbp": 0.44,
"mutagenicity": 0.62,
"plogp": -0.99,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule Cc1nc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cs1 to increase its BBBP value, decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cs1",
"source_props": {
"bbbp": 0.16,
"mutagenicity": 0.54,
"plogp": -2.22,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule N=C1C=C(C2=CS/C(=C3\\C=CNN3)N2)C=CC1=O to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C1C=C(C2=CS/C(=C3\\C=CNN3)N2)C=CC1=O",
"source_props": {
"bbbp": 0.31,
"mutagenicity": 0.98,
"plogp": -2.2,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule Nc1nnc2[nH]c(=O)c(C(C(=O)c3cccc(O)c3)c3nn4c(N)nnc4[nH]c3=O)nn12 to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nnc2[nH]c(=O)c(C(C(=O)c3cccc(O)c3)c3nn4c(N)nnc4[nH]c3=O)nn12",
"source_props": {
"bbbp": 0.22,
"mutagenicity": 0.57,
"plogp": -3.98,
"qed": 0.19
}
}
},
{
"instruction": "Modify the molecule COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\\COC(=O)/C=C/c2ccccc2)[C@H]1CC(=O)OCCc1ccc(O)cc1 to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\\COC(=O)/C=C/c2ccccc2)[C@H]1CC(=O)OCCc1ccc(O)cc1",
"source_props": {
"bbbp": 0.15,
"mutagenicity": 0.58,
"plogp": -2.95,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule COc1ccc(OC)c(S(=O)(=O)N(CCS(=O)(=O)N2CCNCC2)C[C@H]2CCCO2)c1 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(OC)c(S(=O)(=O)N(CCS(=O)(=O)N2CCNCC2)C[C@H]2CCCO2)c1",
"source_props": {
"bbbp": 0.4,
"mutagenicity": 0.52,
"plogp": -1.52,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule C[C@H]1CN(C(=O)c2ccc(-c3ccc(-c4c[nH]c(=N)[nH]4)cc3)cc2)CCCO1 to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1CN(C(=O)c2ccc(-c3ccc(-c4c[nH]c(=N)[nH]4)cc3)cc2)CCCO1",
"source_props": {
"bbbp": 0.34,
"mutagenicity": 0.52,
"plogp": -2.67,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule Nc1cscc1N to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1cscc1N",
"source_props": {
"bbbp": 0.41,
"mutagenicity": 0.96,
"plogp": -1.13,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule N/C(=N/C[C@@H]1CCCO1)NC[C@H](O)COc1ccccc1 to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N/C(=N/C[C@@H]1CCCO1)NC[C@H](O)COc1ccccc1",
"source_props": {
"bbbp": 0.4,
"mutagenicity": 0.64,
"plogp": -1.23,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@]1(C)C(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1OC(=O)[C@@]1(C)O[C@@H]1C to increase its BBBP value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@]1(C)C(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1OC(=O)[C@@]1(C)O[C@@H]1C",
"source_props": {
"bbbp": 0.35,
"mutagenicity": 0.53,
"plogp": -1.52,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]cnc2c1nc(N/N=C/c1c[nH]c3ccccc13)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]cnc2c1nc(N/N=C/c1c[nH]c3ccccc13)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.34,
"mutagenicity": 0.67,
"plogp": -3.07,
"qed": 0.19
}
}
},
{
"instruction": "Modify the molecule Cc1ccn2c(C(=O)NCc3nc(O)n[nH]3)c(C)nc2c1 to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccn2c(C(=O)NCc3nc(O)n[nH]3)c(C)nc2c1",
"source_props": {
"bbbp": 0.35,
"mutagenicity": 0.53,
"plogp": -0.86,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule N=C(N)N/N=C/c1ccc(-n2ccnn2)cc1 to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C(N)N/N=C/c1ccc(-n2ccnn2)cc1",
"source_props": {
"bbbp": 0.23,
"mutagenicity": 0.86,
"plogp": -1.12,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule COC(=O)C(=O)[C@H](C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-])c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)C(=O)[C@H](C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-])c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O",
"source_props": {
"bbbp": 0.2,
"mutagenicity": 0.68,
"plogp": -1.33,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OC(=O)c1ccc(O)cc1 to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OC(=O)c1ccc(O)cc1",
"source_props": {
"bbbp": 0.45,
"mutagenicity": 0.64,
"plogp": -2.24,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule CC1(C)O[C@@H]2[C@H](CO)O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)COc5ccc(Br)cc5)nc43)[C@@H]2O1 to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)O[C@@H]2[C@H](CO)O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)COc5ccc(Br)cc5)nc43)[C@@H]2O1",
"source_props": {
"bbbp": 0.32,
"mutagenicity": 0.68,
"plogp": -1.65,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c21 to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c21",
"source_props": {
"bbbp": 0.07,
"mutagenicity": 0.56,
"plogp": -3.04,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@H](Cc1nc2ccccc2[nH]c1=O)C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@H](Cc1nc2ccccc2[nH]c1=O)C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]",
"source_props": {
"bbbp": 0.46,
"mutagenicity": 0.76,
"plogp": -0.82,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1cncc(Br)c1NC[C@@H](O)CO to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1cncc(Br)c1NC[C@@H](O)CO",
"source_props": {
"bbbp": 0.49,
"mutagenicity": 0.81,
"plogp": -1.41,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCc3nc4ccccc4[nH]3)c(=O)cc1[C@H](NC(C)=O)CC2 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCc3nc4ccccc4[nH]3)c(=O)cc1[C@H](NC(C)=O)CC2",
"source_props": {
"bbbp": 0.45,
"mutagenicity": 0.57,
"plogp": -3.06,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1CN(S(=O)(=O)CCN/C(N)=N/C[C@H]2CCCO2)C[C@@H](C)O1 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1CN(S(=O)(=O)CCN/C(N)=N/C[C@H]2CCCO2)C[C@@H](C)O1",
"source_props": {
"bbbp": 0.34,
"mutagenicity": 0.9,
"plogp": -2.72,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule C[C@H]1CN(C(=N)N)C[C@@H](C)O1 to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1CN(C(=N)N)C[C@@H](C)O1",
"source_props": {
"bbbp": 0.44,
"mutagenicity": 0.85,
"plogp": -1.95,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12 to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12",
"source_props": {
"bbbp": 0.09,
"mutagenicity": 0.67,
"plogp": -2.76,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule C[C@H]1O[C@@H](CC(=O)O)C[C@@]2(O)C(=O)c3cccc(O)c3C(=O)[C@]12O to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1O[C@@H](CC(=O)O)C[C@@]2(O)C(=O)c3cccc(O)c3C(=O)[C@]12O",
"source_props": {
"bbbp": 0.46,
"mutagenicity": 0.81,
"plogp": -3.12,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule COc1cc(/C=N/Nc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)ccc1O to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(/C=N/Nc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)ccc1O",
"source_props": {
"bbbp": 0.14,
"mutagenicity": 0.77,
"plogp": -3.53,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule C[C@@H](NC(=O)COc1ccc(-n2cnnn2)cc1)c1cn2ncsc2n1 to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](NC(=O)COc1ccc(-n2cnnn2)cc1)c1cn2ncsc2n1",
"source_props": {
"bbbp": 0.48,
"mutagenicity": 0.57,
"plogp": -1.11,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3ccc4nc(CC(C)C)[nH]c4c3)c(=O)cc1[C@H](NC(C)=O)CC2 to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3ccc4nc(CC(C)C)[nH]c4c3)c(=O)cc1[C@H](NC(C)=O)CC2",
"source_props": {
"bbbp": 0.4,
"mutagenicity": 0.6,
"plogp": -2.07,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1I to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1I",
"source_props": {
"bbbp": 0.38,
"mutagenicity": 0.61,
"plogp": -3.08,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule CCN(CC)c1ccc(/C=N/Nc2nc3c(=O)[nH]cnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(CC)c1ccc(/C=N/Nc2nc3c(=O)[nH]cnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1",
"source_props": {
"bbbp": 0.2,
"mutagenicity": 0.74,
"plogp": -2.75,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C=O)CCCNC(=N)N to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C=O)CCCNC(=N)N",
"source_props": {
"bbbp": 0.11,
"mutagenicity": 0.81,
"plogp": -2.12,
"qed": 0.1
}
}
},
{
"instruction": "Modify the molecule Cc1cccn2cc(C(=O)NCc3nc(O)n[nH]3)nc12 to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cccn2cc(C(=O)NCc3nc(O)n[nH]3)nc12",
"source_props": {
"bbbp": 0.32,
"mutagenicity": 0.6,
"plogp": -1.03,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.46,
"mutagenicity": 0.69,
"plogp": -2.47,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule CNc1nc2c(O)ncnc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNc1nc2c(O)ncnc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.36,
"mutagenicity": 0.71,
"plogp": -4.04,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule NC(N)=NCCSC[C@H](CS)C(=O)O to increase its BBBP value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(N)=NCCSC[C@H](CS)C(=O)O",
"source_props": {
"bbbp": 0.42,
"mutagenicity": 0.55,
"plogp": -2.39,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O",
"source_props": {
"bbbp": 0.47,
"mutagenicity": 0.95,
"plogp": -3.19,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule CC1=C(NC(=O)/C(=N\\NC(=S)NN)C2C(=O)CC(C)(C)CC2=O)C(=O)c2ccccc2C1=O to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1=C(NC(=O)/C(=N\\NC(=S)NN)C2C(=O)CC(C)(C)CC2=O)C(=O)c2ccccc2C1=O",
"source_props": {
"bbbp": 0.37,
"mutagenicity": 0.53,
"plogp": -1.37,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@H](n2cc(Br)c3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@H](n2cc(Br)c3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.36,
"mutagenicity": 0.51,
"plogp": -2.68,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule Nc1c[nH]nc1O to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1c[nH]nc1O",
"source_props": {
"bbbp": 0.41,
"mutagenicity": 0.63,
"plogp": -2.73,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc(C(=O)O)cc1 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc(C(=O)O)cc1",
"source_props": {
"bbbp": 0.42,
"mutagenicity": 0.58,
"plogp": -2.02,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule N=C1C=C(N)C(=O)c2[nH]c(=O)ccc21 to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C1C=C(N)C(=O)c2[nH]c(=O)ccc21",
"source_props": {
"bbbp": 0.27,
"mutagenicity": 0.86,
"plogp": -2.06,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O",
"source_props": {
"bbbp": 0.45,
"mutagenicity": 0.57,
"plogp": -2.6,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule COc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O",
"source_props": {
"bbbp": 0.45,
"mutagenicity": 0.69,
"plogp": -2.12,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule Cc1cn([C@H]2C[C@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O",
"source_props": {
"bbbp": 0.4,
"mutagenicity": 0.99,
"plogp": -2.68,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@H](O)[C@@H]1O)C(C)C to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@H](O)[C@@H]1O)C(C)C",
"source_props": {
"bbbp": 0.08,
"mutagenicity": 0.52,
"plogp": -2.65,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule N#Cc1c(N(CCO)CCO)nc(N)c2c(N)nc3c(c12)CC(=O)N3C[C@H]1CCCO1 to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#Cc1c(N(CCO)CCO)nc(N)c2c(N)nc3c(c12)CC(=O)N3C[C@H]1CCCO1",
"source_props": {
"bbbp": 0.34,
"mutagenicity": 0.59,
"plogp": -2.68,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O",
"source_props": {
"bbbp": 0.23,
"mutagenicity": 0.63,
"plogp": -0.81,
"qed": 0.29
}
}
},
{
"instruction": "Modify the molecule O=C(/N=C1\\NC=C(c2ccccc2)C([N+](=O)[O-])=CN1c1ccccn1)c1ccc([N+](=O)[O-])cc1 to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(/N=C1\\NC=C(c2ccccc2)C([N+](=O)[O-])=CN1c1ccccn1)c1ccc([N+](=O)[O-])cc1",
"source_props": {
"bbbp": 0.39,
"mutagenicity": 0.7,
"plogp": -2.5,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule CO[C@H](C(=O)[C@H](O)[C@H](C)O)[C@@H]1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)[C@@H]1O to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@H](C(=O)[C@H](O)[C@H](C)O)[C@@H]1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)[C@@H]1O",
"source_props": {
"bbbp": 0.18,
"mutagenicity": 0.82,
"plogp": -3.19,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1[nH]c(=S)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1[nH]c(=S)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.43,
"mutagenicity": 0.54,
"plogp": -3.57,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C/C=C1/C(=O)OC[C@H]1O to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C/C=C1/C(=O)OC[C@H]1O",
"source_props": {
"bbbp": 0.49,
"mutagenicity": 0.53,
"plogp": -2.16,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule COc1cc(C=NNc2nnc(O)nc2O)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(C=NNc2nnc(O)nc2O)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1",
"source_props": {
"bbbp": 0.42,
"mutagenicity": 0.74,
"plogp": -1.71,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule COc1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]3O)c(=O)c2c(O)c1OC to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]3O)c(=O)c2c(O)c1OC",
"source_props": {
"bbbp": 0.05,
"mutagenicity": 0.53,
"plogp": -1.82,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/c2sc3c(c2C(=O)Nc2cccc(C)c2C)CCCCCC3)o1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/c2sc3c(c2C(=O)Nc2cccc(C)c2C)CCCCCC3)o1",
"source_props": {
"bbbp": 0.32,
"mutagenicity": 0.78,
"plogp": -2.51,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCn3cnc4ccccc43)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCn3cnc4ccccc43)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2",
"source_props": {
"bbbp": 0.47,
"mutagenicity": 0.54,
"plogp": -2.77,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.09,
"mutagenicity": 0.57,
"plogp": -2.0,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule COc1cc(/C=N/Nc2nc3c(N)ncnc3n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)ccc1O to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(/C=N/Nc2nc3c(N)ncnc3n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)ccc1O",
"source_props": {
"bbbp": 0.26,
"mutagenicity": 0.83,
"plogp": -3.1,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule COc1cc2ncn([C@@H]3[C@@H](O)[C@H](NCc4c(C)noc4C)[C@H]4CO[C@@H]3O4)c2cc1OC to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2ncn([C@@H]3[C@@H](O)[C@H](NCc4c(C)noc4C)[C@H]4CO[C@@H]3O4)c2cc1OC",
"source_props": {
"bbbp": 0.18,
"mutagenicity": 0.54,
"plogp": -2.75,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule COCC/N=C(/N)NC[C@H](O)c1ccc([N+](=O)[O-])cc1 to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCC/N=C(/N)NC[C@H](O)c1ccc([N+](=O)[O-])cc1",
"source_props": {
"bbbp": 0.41,
"mutagenicity": 0.61,
"plogp": -1.21,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c2ccc3[nH]c(=O)/c(=N\\O)c(=O)c3c2c(=O)/c1=N/O to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c2ccc3[nH]c(=O)/c(=N\\O)c(=O)c3c2c(=O)/c1=N/O",
"source_props": {
"bbbp": 0.13,
"mutagenicity": 0.75,
"plogp": -3.62,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule Nc1cc(O)c(O)c2c1C(=O)c1c(O)c(O)cc(N)c1C2=O to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1cc(O)c(O)c2c1C(=O)c1c(O)c(O)cc(N)c1C2=O",
"source_props": {
"bbbp": 0.05,
"mutagenicity": 0.94,
"plogp": -0.97,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule O=C(Nc1ncnc2c1ncn2[C@@H](CO)OC(CO)CO)c1ccccc1 to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(Nc1ncnc2c1ncn2[C@@H](CO)OC(CO)CO)c1ccccc1",
"source_props": {
"bbbp": 0.49,
"mutagenicity": 0.69,
"plogp": -1.75,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3ccc4nc(CC(C)C)[nH]c4c3)c(=O)cc1[C@H](NC(C)=O)CC2 to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3ccc4nc(CC(C)C)[nH]c4c3)c(=O)cc1[C@H](NC(C)=O)CC2",
"source_props": {
"bbbp": 0.35,
"mutagenicity": 0.59,
"plogp": -2.16,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule CN(C)c1cc[n+](-c2nc(NC(=O)C(F)(F)F)nc3c2ncn3[C@H]2C[C@H](O)[C@H](CO)O2)cc1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)c1cc[n+](-c2nc(NC(=O)C(F)(F)F)nc3c2ncn3[C@H]2C[C@H](O)[C@H](CO)O2)cc1",
"source_props": {
"bbbp": 0.39,
"mutagenicity": 0.81,
"plogp": -2.72,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule CCOC(OCC)[C@@](CO)(OCc1ccc(OC)cc1)[C@H](O)[C@H]1COC(C)(C)O1 to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(OCC)[C@@](CO)(OCc1ccc(OC)cc1)[C@H](O)[C@H]1COC(C)(C)O1",
"source_props": {
"bbbp": 0.46,
"mutagenicity": 0.57,
"plogp": -1.43,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule CO[C@@H]1[C@@H](CO)O[C@H](n2cnc3c(=S)[nH]c(N)nc32)[C@@H]1O to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@@H]1[C@@H](CO)O[C@H](n2cnc3c(=S)[nH]c(N)nc32)[C@@H]1O",
"source_props": {
"bbbp": 0.48,
"mutagenicity": 0.68,
"plogp": -3.25,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule Cc1cc[n+](-c2nc(O)[nH]c(=O)c2[N+](=O)[O-])cc1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc[n+](-c2nc(O)[nH]c(=O)c2[N+](=O)[O-])cc1",
"source_props": {
"bbbp": 0.46,
"mutagenicity": 0.59,
"plogp": -1.87,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule Cc1cn([C@H]2C[C@@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cn([C@H]2C[C@@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O",
"source_props": {
"bbbp": 0.41,
"mutagenicity": 0.99,
"plogp": -2.68,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule Oc1ccc2c(c1O)CNC[C@H]2O to increase its BBBP value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Oc1ccc2c(c1O)CNC[C@H]2O",
"source_props": {
"bbbp": 0.15,
"mutagenicity": 0.57,
"plogp": -1.72,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1",
"source_props": {
"bbbp": 0.05,
"mutagenicity": 0.57,
"plogp": -3.73,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule OCc1cn(C[C@H]2OC[C@H](O)[C@H]2NCC2CC2)nn1 to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OCc1cn(C[C@H]2OC[C@H](O)[C@H]2NCC2CC2)nn1",
"source_props": {
"bbbp": 0.4,
"mutagenicity": 0.67,
"plogp": -3.44,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@@H](n2cnc3c(NCCc4ccc(O)c(O)c4)ncnc32)[C@@H](O)[C@@H]1O to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@@H](n2cnc3c(NCCc4ccc(O)c(O)c4)ncnc32)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.29,
"mutagenicity": 0.76,
"plogp": -2.62,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule CCc1ccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1 to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCc1ccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1",
"source_props": {
"bbbp": 0.43,
"mutagenicity": 0.61,
"plogp": -2.21,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule CN(C)c1ccc(/C=N/Nc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1 to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)c1ccc(/C=N/Nc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1",
"source_props": {
"bbbp": 0.11,
"mutagenicity": 0.71,
"plogp": -3.28,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule O=c1c(-c2ccccc2F)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12 to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(-c2ccccc2F)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12",
"source_props": {
"bbbp": 0.39,
"mutagenicity": 0.65,
"plogp": -1.73,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule O[C@@H]1CO[C@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O[C@@H]1CO[C@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.3,
"mutagenicity": 0.59,
"plogp": -3.54,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.27,
"mutagenicity": 0.53,
"plogp": -4.06,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule Cc1nnnn1/N=C\\c1ccc(O)c([C@H](c2ccc(O)cc2)c2cc(/C=N/n3nnnc3C)ccc2O)c1 to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nnnn1/N=C\\c1ccc(O)c([C@H](c2ccc(O)cc2)c2cc(/C=N/n3nnnc3C)ccc2O)c1",
"source_props": {
"bbbp": 0.23,
"mutagenicity": 0.62,
"plogp": -0.88,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule C=C/C=c1\\c(=C/C)c(O)c(C2=NNC(=O)/C2=C\\Nc2ccncc2)c(=O)n1C to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C/C=c1\\c(=C/C)c(O)c(C2=NNC(=O)/C2=C\\Nc2ccncc2)c(=O)n1C",
"source_props": {
"bbbp": 0.35,
"mutagenicity": 0.55,
"plogp": -2.28,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule CCc1nccn1CCOc1cc(CN2CCN(C(=O)COC)C[C@@](O)(COc3ccc(F)cc3)C2)ccc1OC to increase its BBBP value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCc1nccn1CCOc1cc(CN2CCN(C(=O)COC)C[C@@](O)(COc3ccc(F)cc3)C2)ccc1OC",
"source_props": {
"bbbp": 0.45,
"mutagenicity": 0.53,
"plogp": -3.37,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule O=C1C=C(O)/C(=N\\O)C=C1NO to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1C=C(O)/C(=N\\O)C=C1NO",
"source_props": {
"bbbp": 0.23,
"mutagenicity": 0.91,
"plogp": -2.47,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule COc1ccc(O)c(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c1 to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(O)c(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c1",
"source_props": {
"bbbp": 0.31,
"mutagenicity": 0.59,
"plogp": -1.4,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@@H]3CCOC3=O)ccc2Cl)C[C@@H](C)O1 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@@H]3CCOC3=O)ccc2Cl)C[C@@H](C)O1",
"source_props": {
"bbbp": 0.34,
"mutagenicity": 0.52,
"plogp": -0.87,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule Nc1nnc(N)c(N)c1N to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nnc(N)c(N)c1N",
"source_props": {
"bbbp": 0.33,
"mutagenicity": 0.83,
"plogp": -2.73,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule CN(C)CCNc1c(NC[C@H](O)CN2CCOCC2)c(=O)c1=O to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)CCNc1c(NC[C@H](O)CN2CCOCC2)c(=O)c1=O",
"source_props": {
"bbbp": 0.41,
"mutagenicity": 0.56,
"plogp": -2.66,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@@H]3c1cccc(O)c1)C2=O to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@@H]3c1cccc(O)c1)C2=O",
"source_props": {
"bbbp": 0.12,
"mutagenicity": 0.6,
"plogp": -1.31,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.15,
"mutagenicity": 0.53,
"plogp": -1.97,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule CC[C@@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN([C@@H](CC)c2ccccc2)C1=O to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN([C@@H](CC)c2ccccc2)C1=O",
"source_props": {
"bbbp": 0.34,
"mutagenicity": 0.64,
"plogp": -1.38,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule COC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(C)=O)CCCC1 to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(C)=O)CCCC1",
"source_props": {
"bbbp": 0.45,
"mutagenicity": 0.67,
"plogp": -1.96,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule C#CCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C#CCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1",
"source_props": {
"bbbp": 0.47,
"mutagenicity": 0.6,
"plogp": -1.27,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@H](n2c(NCCc3ccccc3)nc3c(O)ncnc32)[C@@H](O)[C@H]1O to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@H](n2c(NCCc3ccccc3)nc3c(O)ncnc32)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.32,
"mutagenicity": 0.56,
"plogp": -2.53,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule CN[C@@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@H]1OC to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN[C@@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@H]1OC",
"source_props": {
"bbbp": 0.11,
"mutagenicity": 0.66,
"plogp": -1.54,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule CC(C)=CCC1=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)c2ccccc2C1=O to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)=CCC1=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)c2ccccc2C1=O",
"source_props": {
"bbbp": 0.38,
"mutagenicity": 0.76,
"plogp": -2.34,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule CNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O)NC(=O)OCc1ccccc1 to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O)NC(=O)OCc1ccccc1",
"source_props": {
"bbbp": 0.34,
"mutagenicity": 0.63,
"plogp": -3.84,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule CCN(CCC#N)c1ccc([C@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)c(C)c1 to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(CCC#N)c1ccc([C@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)c(C)c1",
"source_props": {
"bbbp": 0.4,
"mutagenicity": 0.54,
"plogp": -3.54,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3cccnc3)O[C@@H]2[C@@H]1O to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3cccnc3)O[C@@H]2[C@@H]1O",
"source_props": {
"bbbp": 0.35,
"mutagenicity": 0.61,
"plogp": -2.92,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CCO[C@H](c4ccccc4)C3)c(=O)cc1[C@@H](NC(C)=O)CC2 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CCO[C@H](c4ccccc4)C3)c(=O)cc1[C@@H](NC(C)=O)CC2",
"source_props": {
"bbbp": 0.45,
"mutagenicity": 0.6,
"plogp": -3.05,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1nc(N/N=C/c1ccc(O)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1nc(N/N=C/c1ccc(O)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.18,
"mutagenicity": 0.77,
"plogp": -3.06,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule C1C[C@H]2CNC[C@H]1N2 to increase its BBBP value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C1C[C@H]2CNC[C@H]1N2",
"source_props": {
"bbbp": 0.39,
"mutagenicity": 0.58,
"plogp": -3.72,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC1=O to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC1=O",
"source_props": {
"bbbp": 0.44,
"mutagenicity": 0.62,
"plogp": -2.26,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule CC(C)[C@@H](NN)C(=O)O to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)[C@@H](NN)C(=O)O",
"source_props": {
"bbbp": 0.48,
"mutagenicity": 0.55,
"plogp": -1.68,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)ccc12 to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)ccc12",
"source_props": {
"bbbp": 0.34,
"mutagenicity": 0.65,
"plogp": -2.7,
"qed": 0.08
}
}
},
{
"instruction": "Modify the molecule O=C(c1cccs1)[C@@H]1[C@H](c2ccc(O)c(O)c2)NC(=S)N[C@]1(O)C(F)(F)F to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(c1cccs1)[C@@H]1[C@H](c2ccc(O)c(O)c2)NC(=S)N[C@]1(O)C(F)(F)F",
"source_props": {
"bbbp": 0.49,
"mutagenicity": 0.56,
"plogp": -0.8,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(O)cc3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(O)cc3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"bbbp": 0.38,
"mutagenicity": 0.63,
"plogp": -1.27,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule N=c1c(C(=O)NC[C@@H]2CCCO2)cc2c(=O)n3ccccc3nc2n1CCCO to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=c1c(C(=O)NC[C@@H]2CCCO2)cc2c(=O)n3ccccc3nc2n1CCCO",
"source_props": {
"bbbp": 0.28,
"mutagenicity": 0.66,
"plogp": -1.35,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule Nc1cc[nH]c(=O)c1N to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1cc[nH]c(=O)c1N",
"source_props": {
"bbbp": 0.4,
"mutagenicity": 0.62,
"plogp": -1.73,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)[C@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)[C@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O",
"source_props": {
"bbbp": 0.34,
"mutagenicity": 0.55,
"plogp": -1.61,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1",
"source_props": {
"bbbp": 0.4,
"mutagenicity": 0.6,
"plogp": -0.84,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule COc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O",
"source_props": {
"bbbp": 0.46,
"mutagenicity": 0.67,
"plogp": -2.12,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H]1CCC(=O)N1)C(=O)OC to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H]1CCC(=O)N1)C(=O)OC",
"source_props": {
"bbbp": 0.12,
"mutagenicity": 0.52,
"plogp": -3.04,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule Nc1nc(O)c2nc(N3CCCCC3)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc(O)c2nc(N3CCCCC3)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1",
"source_props": {
"bbbp": 0.33,
"mutagenicity": 0.57,
"plogp": -3.54,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule O=C(NC[C@H]1OC[C@@H](NC2CCNCC2)[C@@H]1O)c1cccs1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NC[C@H]1OC[C@@H](NC2CCNCC2)[C@@H]1O)c1cccs1",
"source_props": {
"bbbp": 0.45,
"mutagenicity": 0.53,
"plogp": -2.42,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule N=C1NC(=O)C(Br)(Cc2ccc(C(=O)O)cc2)C(=O)N1 to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C1NC(=O)C(Br)(Cc2ccc(C(=O)O)cc2)C(=O)N1",
"source_props": {
"bbbp": 0.21,
"mutagenicity": 0.82,
"plogp": -1.51,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CCn1ncc(C2=NS(=O)(=O)N(C)C(C(=O)NCCN3CCOCC3)=C2)c1C to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCn1ncc(C2=NS(=O)(=O)N(C)C(C(=O)NCCN3CCOCC3)=C2)c1C",
"source_props": {
"bbbp": 0.49,
"mutagenicity": 0.69,
"plogp": -1.88,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule Nc1nc(N)c2nc3c(nc2n1)C(=O)N(c1ccc(C(=O)O)cc1)C3 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc(N)c2nc3c(nc2n1)C(=O)N(c1ccc(C(=O)O)cc1)C3",
"source_props": {
"bbbp": 0.12,
"mutagenicity": 0.52,
"plogp": -0.82,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule COCC(=O)N1CCN(Cc2ccc(OCCCNC(C)=O)cc2)C[C@](O)(COc2ccc(F)c(F)c2)C1 to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCC(=O)N1CCN(Cc2ccc(OCCCNC(C)=O)cc2)C[C@](O)(COc2ccc(F)c(F)c2)C1",
"source_props": {
"bbbp": 0.46,
"mutagenicity": 0.51,
"plogp": -3.73,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)OCCCN[C@@H]1c2ccccc2Nc2cccc([N+](=O)[O-])c21)C(N)=O to increase its BBBP value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)OCCCN[C@@H]1c2ccccc2Nc2cccc([N+](=O)[O-])c21)C(N)=O",
"source_props": {
"bbbp": 0.15,
"mutagenicity": 0.56,
"plogp": -3.27,
"qed": 0.03
}
}
},
{
"instruction": "Modify the molecule CNC(=O)c1ccc(NC(=O)CCCNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1 to increase its BBBP value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC(=O)c1ccc(NC(=O)CCCNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1",
"source_props": {
"bbbp": 0.49,
"mutagenicity": 0.52,
"plogp": -2.46,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]cnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]cnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.39,
"mutagenicity": 0.73,
"plogp": -3.82,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule O=C(COc1ccc(Br)cc1)Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(COc1ccc(Br)cc1)Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1",
"source_props": {
"bbbp": 0.32,
"mutagenicity": 0.55,
"plogp": -2.62,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule O=C(CCn1ccnc1)N[C@@H]1COC[C@@H](O)[C@H]1O to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CCn1ccnc1)N[C@@H]1COC[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.39,
"mutagenicity": 0.51,
"plogp": -3.22,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)N2[C@H](c4ccco4)[C@@H]4C(=O)N(c5ccc(OCC)cc5[N+](=O)[O-])C(=O)[C@@H]4N2[C@H]3c2ccco2)c([N+](=O)[O-])c1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)N2[C@H](c4ccco4)[C@@H]4C(=O)N(c5ccc(OCC)cc5[N+](=O)[O-])C(=O)[C@@H]4N2[C@H]3c2ccco2)c([N+](=O)[O-])c1",
"source_props": {
"bbbp": 0.18,
"mutagenicity": 0.61,
"plogp": -0.88,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]cnc2c1nc(N1CCCC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]cnc2c1nc(N1CCCC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.37,
"mutagenicity": 0.66,
"plogp": -3.81,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule C[C@H](O)[C@@H](N)C(=O)NCc1cccc(CO)c1 to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](O)[C@@H](N)C(=O)NCc1cccc(CO)c1",
"source_props": {
"bbbp": 0.38,
"mutagenicity": 0.51,
"plogp": -1.42,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule Nc1nc(O)c2nc(SCc3ccccc3Br)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc(O)c2nc(SCc3ccccc3Br)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1",
"source_props": {
"bbbp": 0.41,
"mutagenicity": 0.56,
"plogp": -2.04,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule CC(C)c1nc(CNC(=O)c2ccc(NC[C@H](O)CO)nc2)no1 to increase its BBBP value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)c1nc(CNC(=O)c2ccc(NC[C@H](O)CO)nc2)no1",
"source_props": {
"bbbp": 0.43,
"mutagenicity": 0.59,
"plogp": -1.27,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule CN1C(=O)N(C)[C@]2(c3ccccc3)N=c3s/c(=C\\C=C/c4ccc([N+](=O)[O-])o4)c(=O)n3N[C@]12c1ccccc1 to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN1C(=O)N(C)[C@]2(c3ccccc3)N=c3s/c(=C\\C=C/c4ccc([N+](=O)[O-])o4)c(=O)n3N[C@]12c1ccccc1",
"source_props": {
"bbbp": 0.34,
"mutagenicity": 0.62,
"plogp": -0.99,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule C[C@H](O)[C@H](O)[C@H](O)C(/C=N\\Nc1ccccc1)=N\\Nc1ccccc1 to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](O)[C@H](O)[C@H](O)C(/C=N\\Nc1ccccc1)=N\\Nc1ccccc1",
"source_props": {
"bbbp": 0.45,
"mutagenicity": 0.52,
"plogp": -0.9,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12",
"source_props": {
"bbbp": 0.07,
"mutagenicity": 0.61,
"plogp": -2.44,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule CCc1nnc(N/N=C/c2ccc(O)cc2O)n1N to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCc1nnc(N/N=C/c2ccc(O)cc2O)n1N",
"source_props": {
"bbbp": 0.48,
"mutagenicity": 0.9,
"plogp": -0.93,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2ccc(OCCN)cc2)[C@@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2ccc(OCCN)cc2)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.28,
"mutagenicity": 0.53,
"plogp": -2.36,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c(-c3ccc(O)cc3)coc2c1",
"source_props": {
"bbbp": 0.08,
"mutagenicity": 0.6,
"plogp": -2.2,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1[C@H](OC(=O)c2ccc(O)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1[C@H](OC(=O)c2ccc(O)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"bbbp": 0.46,
"mutagenicity": 0.64,
"plogp": -2.24,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule NCC[C@H]1CNCCN1 to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCC[C@H]1CNCCN1",
"source_props": {
"bbbp": 0.25,
"mutagenicity": 0.67,
"plogp": -2.84,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@@H](O)[C@H]1N to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@@H](O)[C@H]1N",
"source_props": {
"bbbp": 0.44,
"mutagenicity": 0.61,
"plogp": -2.88,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule CCc1n[nH]c(=N/N=C/c2cc(Cl)ccc2O)n1N to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCc1n[nH]c(=N/N=C/c2cc(Cl)ccc2O)n1N",
"source_props": {
"bbbp": 0.35,
"mutagenicity": 0.68,
"plogp": -1.3,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3c2=O)cc1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3c2=O)cc1",
"source_props": {
"bbbp": 0.04,
"mutagenicity": 0.52,
"plogp": -3.93,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule CNC[C@H](C)/C(N)=N/O to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC[C@H](C)/C(N)=N/O",
"source_props": {
"bbbp": 0.41,
"mutagenicity": 0.65,
"plogp": -2.27,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCO)c1=N to increase its BBBP value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCO)c1=N",
"source_props": {
"bbbp": 0.25,
"mutagenicity": 0.58,
"plogp": -0.94,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule Cc1cn([C@@H]2C[C@H](O)[C@H](O)[C@H](C)O2)c(=O)[nH]c1=O to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cn([C@@H]2C[C@H](O)[C@H](O)[C@H](C)O2)c(=O)[nH]c1=O",
"source_props": {
"bbbp": 0.39,
"mutagenicity": 0.55,
"plogp": -3.05,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule N=C(N)NCCC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C(N)NCCC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O",
"source_props": {
"bbbp": 0.4,
"mutagenicity": 0.93,
"plogp": -0.91,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1",
"source_props": {
"bbbp": 0.12,
"mutagenicity": 0.89,
"plogp": -1.95,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule Nc1c(C(=O)O)ccc[n+]1[O-] to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1c(C(=O)O)ccc[n+]1[O-]",
"source_props": {
"bbbp": 0.44,
"mutagenicity": 0.53,
"plogp": -1.64,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule CCOc1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1",
"source_props": {
"bbbp": 0.44,
"mutagenicity": 0.68,
"plogp": -2.1,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule C=CCn1c(=O)[nH]c(O)c(C2=NN[C@H](c3cccc([N+](=O)[O-])c3)C2)c1=O to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCn1c(=O)[nH]c(O)c(C2=NN[C@H](c3cccc([N+](=O)[O-])c3)C2)c1=O",
"source_props": {
"bbbp": 0.42,
"mutagenicity": 0.66,
"plogp": -1.57,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule NCCCC[C@H]1NC(=O)[C@@H](CCCCN)NC1=O to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCCCC[C@H]1NC(=O)[C@@H](CCCCN)NC1=O",
"source_props": {
"bbbp": 0.43,
"mutagenicity": 0.55,
"plogp": -2.26,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule NC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O to increase its BBBP value, decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O",
"source_props": {
"bbbp": 0.42,
"mutagenicity": 0.57,
"plogp": -1.93,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule N=C(NN)N1CCOCC1 to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C(NN)N1CCOCC1",
"source_props": {
"bbbp": 0.43,
"mutagenicity": 0.85,
"plogp": -2.47,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule C[C@H](NC(=O)CNC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12)C(=O)NCc1ccccc1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](NC(=O)CNC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12)C(=O)NCc1ccccc1",
"source_props": {
"bbbp": 0.45,
"mutagenicity": 0.59,
"plogp": -2.46,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O",
"source_props": {
"bbbp": 0.1,
"mutagenicity": 0.51,
"plogp": -2.45,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C(=O)O)oc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C(=O)O)oc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O",
"source_props": {
"bbbp": 0.42,
"mutagenicity": 0.53,
"plogp": -1.4,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O",
"source_props": {
"bbbp": 0.05,
"mutagenicity": 0.7,
"plogp": -3.0,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule O=C1c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21 to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21",
"source_props": {
"bbbp": 0.1,
"mutagenicity": 0.76,
"plogp": -3.51,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule NCc1cc(N)c(O)c(CN)c1 to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCc1cc(N)c(O)c(CN)c1",
"source_props": {
"bbbp": 0.28,
"mutagenicity": 0.51,
"plogp": -1.08,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c12 to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c12",
"source_props": {
"bbbp": 0.07,
"mutagenicity": 0.59,
"plogp": -2.89,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1",
"source_props": {
"bbbp": 0.44,
"mutagenicity": 0.75,
"plogp": -2.76,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12",
"source_props": {
"bbbp": 0.05,
"mutagenicity": 0.57,
"plogp": -3.46,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule Nc1nc2c(nc(NOCc3ccccc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc2c(nc(NOCc3ccccc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1",
"source_props": {
"bbbp": 0.31,
"mutagenicity": 0.67,
"plogp": -3.44,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule CCC(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCC(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O",
"source_props": {
"bbbp": 0.11,
"mutagenicity": 0.94,
"plogp": -2.69,
"qed": 0.19
}
}
},
{
"instruction": "Modify the molecule O=C(O)c1cc(O)c2c(c1)C(=O)c1c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c1C2=O to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)c1cc(O)c2c(c1)C(=O)c1c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c1C2=O",
"source_props": {
"bbbp": 0.04,
"mutagenicity": 0.77,
"plogp": -3.3,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule COc1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2N=[N+]=[N-])cc1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2N=[N+]=[N-])cc1",
"source_props": {
"bbbp": 0.47,
"mutagenicity": 0.71,
"plogp": -1.79,
"qed": 0.1
}
}
},
{
"instruction": "Modify the molecule COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl",
"source_props": {
"bbbp": 0.37,
"mutagenicity": 0.7,
"plogp": -1.09,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule CC(/C=N/NC1=NCCN1)=N/NC1=NCCN1 to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(/C=N/NC1=NCCN1)=N/NC1=NCCN1",
"source_props": {
"bbbp": 0.29,
"mutagenicity": 0.8,
"plogp": -3.41,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule NC(N)=N/N=C(/C[n+]1ccccc1)c1ccc([N+](=O)[O-])cc1 to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(N)=N/N=C(/C[n+]1ccccc1)c1ccc([N+](=O)[O-])cc1",
"source_props": {
"bbbp": 0.43,
"mutagenicity": 0.93,
"plogp": -0.83,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(OC)cc2)CC3)o1 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(OC)cc2)CC3)o1",
"source_props": {
"bbbp": 0.48,
"mutagenicity": 0.56,
"plogp": -2.53,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule C[C@H](CO)Nc1nc(NNc2ccc(N=[SH](=O)O)cc2)cc(C2CC2)n1 to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](CO)Nc1nc(NNc2ccc(N=[SH](=O)O)cc2)cc(C2CC2)n1",
"source_props": {
"bbbp": 0.47,
"mutagenicity": 0.75,
"plogp": -1.22,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule O=Cc1nc(C(=O)O)cs1 to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=Cc1nc(C(=O)O)cs1",
"source_props": {
"bbbp": 0.43,
"mutagenicity": 0.52,
"plogp": -0.83,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule Nc1cc2[nH]cnc2c(=O)[nH]1 to increase its BBBP value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1cc2[nH]cnc2c(=O)[nH]1",
"source_props": {
"bbbp": 0.48,
"mutagenicity": 0.53,
"plogp": -1.67,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C3/NC(=O)S[C@@H]3CC(=O)OC)NC2=O)cc1 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C3/NC(=O)S[C@@H]3CC(=O)OC)NC2=O)cc1",
"source_props": {
"bbbp": 0.42,
"mutagenicity": 0.52,
"plogp": -1.64,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule O[C@H]1CNC[C@@H]1F to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O[C@H]1CNC[C@@H]1F",
"source_props": {
"bbbp": 0.48,
"mutagenicity": 0.84,
"plogp": -3.35,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1",
"source_props": {
"bbbp": 0.29,
"mutagenicity": 0.71,
"plogp": -3.21,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule COc1ccc(CNC(=O)C[C@@H]2O[C@H](CNC(=O)c3cccc(F)c3)[C@@H](O)[C@H]2O)cc1 to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(CNC(=O)C[C@@H]2O[C@H](CNC(=O)c3cccc(F)c3)[C@@H](O)[C@H]2O)cc1",
"source_props": {
"bbbp": 0.17,
"mutagenicity": 0.52,
"plogp": -1.26,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule NNc1nc(N)n[nH]1 to increase its BBBP value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NNc1nc(N)n[nH]1",
"source_props": {
"bbbp": 0.43,
"mutagenicity": 0.8,
"plogp": -2.85,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule Cc1cc(=O)[nH]c(NN[C@@H](C#N)c2cccc(O)c2)n1 to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(=O)[nH]c(NN[C@@H](C#N)c2cccc(O)c2)n1",
"source_props": {
"bbbp": 0.35,
"mutagenicity": 0.6,
"plogp": -1.41,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1CO)C(C)C to increase its BBBP value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1CO)C(C)C",
"source_props": {
"bbbp": 0.34,
"mutagenicity": 0.72,
"plogp": -1.1,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O",
"source_props": {
"bbbp": 0.44,
"mutagenicity": 0.71,
"plogp": -1.01,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule Cc1ccc2c(c1)-c1nc3nc(N)[nH]c(=O)c3cc1[C@@H](O)O2 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc2c(c1)-c1nc3nc(N)[nH]c(=O)c3cc1[C@@H](O)O2",
"source_props": {
"bbbp": 0.36,
"mutagenicity": 0.59,
"plogp": -1.05,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1ccc(N/N=C/[C@H](O)[C@H](O)[C@H](O)CO)cc1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1ccc(N/N=C/[C@H](O)[C@H](O)[C@H](O)CO)cc1",
"source_props": {
"bbbp": 0.35,
"mutagenicity": 0.68,
"plogp": -2.7,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NCc3ccccn3)c(=O)cc1[C@H](NC(C)=O)CC2 to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NCc3ccccn3)c(=O)cc1[C@H](NC(C)=O)CC2",
"source_props": {
"bbbp": 0.47,
"mutagenicity": 0.54,
"plogp": -2.68,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule C[n+]1c(C=NNC(=N)N)cn2ccccc21 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[n+]1c(C=NNC(=N)N)cn2ccccc21",
"source_props": {
"bbbp": 0.44,
"mutagenicity": 0.94,
"plogp": -2.73,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCNC(=O)c2ccccn2)[C@@H](O)[C@H]1O to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCNC(=O)c2ccccn2)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.47,
"mutagenicity": 0.55,
"plogp": -3.45,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule CNc1ncnc2c1c(C(=N)S)cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNc1ncnc2c1c(C(=N)S)cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.41,
"mutagenicity": 0.73,
"plogp": -3.39,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(=O)Cc3csc(C)n3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(=O)Cc3csc(C)n3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"bbbp": 0.35,
"mutagenicity": 0.58,
"plogp": -1.38,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule O=C(O)c1nn[nH]c1-c1cc([N+](=O)[O-])ccc1O to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)c1nn[nH]c1-c1cc([N+](=O)[O-])ccc1O",
"source_props": {
"bbbp": 0.26,
"mutagenicity": 0.82,
"plogp": -0.82,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule CC(C)=CCC/C(C)=C/COC[C@@H]1O[C@H](n2ccc(O)nc2=O)[C@@H](O)[C@H]1O to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)=CCC/C(C)=C/COC[C@@H]1O[C@H](n2ccc(O)nc2=O)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.41,
"mutagenicity": 0.54,
"plogp": -2.01,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2CCCC[C@H]2O)[C@@H]1O to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2CCCC[C@H]2O)[C@@H]1O",
"source_props": {
"bbbp": 0.3,
"mutagenicity": 0.55,
"plogp": -3.04,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule O=C(C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1cccc([N+](=O)[O-])c1)OC[C@@H]1CCCO1 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1cccc([N+](=O)[O-])c1)OC[C@@H]1CCCO1",
"source_props": {
"bbbp": 0.49,
"mutagenicity": 0.65,
"plogp": -1.57,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule CNCc1cn(C[C@H]2O[C@@H](CC(=O)NC3CC3)[C@H](O)[C@@H]2O)nn1 to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNCc1cn(C[C@H]2O[C@@H](CC(=O)NC3CC3)[C@H](O)[C@@H]2O)nn1",
"source_props": {
"bbbp": 0.33,
"mutagenicity": 0.71,
"plogp": -3.72,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule Cc1ccc([C@H]2NC(=N)Nc3nc4cc5c(cc4n32)OCCCO5)cc1 to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc([C@H]2NC(=N)Nc3nc4cc5c(cc4n32)OCCCO5)cc1",
"source_props": {
"bbbp": 0.48,
"mutagenicity": 0.83,
"plogp": -3.45,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.27,
"mutagenicity": 0.54,
"plogp": -4.06,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule CC(/C=N\\NC1=NCCN1)=N/NC1=NCCN1 to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(/C=N\\NC1=NCCN1)=N/NC1=NCCN1",
"source_props": {
"bbbp": 0.26,
"mutagenicity": 0.83,
"plogp": -3.41,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule COC[C@@H](O)CNC(=O)c1cn2cc(-c3cc(C)oc3C)n(C)c(=O)c2n1 to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC[C@@H](O)CNC(=O)c1cn2cc(-c3cc(C)oc3C)n(C)c(=O)c2n1",
"source_props": {
"bbbp": 0.41,
"mutagenicity": 0.7,
"plogp": -1.49,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule O=C1OC[C@H]2[C@@H]1Cc1cc(O)c(O)cc1[C@H]2c1ccc(O)c(O)c1 to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1OC[C@H]2[C@@H]1Cc1cc(O)c(O)cc1[C@H]2c1ccc(O)c(O)c1",
"source_props": {
"bbbp": 0.44,
"mutagenicity": 0.62,
"plogp": -0.99,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule Cc1nc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cs1 to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cs1",
"source_props": {
"bbbp": 0.16,
"mutagenicity": 0.54,
"plogp": -2.22,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule N=C1C=C(C2=CS/C(=C3\\C=CNN3)N2)C=CC1=O to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C1C=C(C2=CS/C(=C3\\C=CNN3)N2)C=CC1=O",
"source_props": {
"bbbp": 0.31,
"mutagenicity": 0.98,
"plogp": -2.2,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule Nc1nnc2[nH]c(=O)c(C(C(=O)c3cccc(O)c3)c3nn4c(N)nnc4[nH]c3=O)nn12 to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nnc2[nH]c(=O)c(C(C(=O)c3cccc(O)c3)c3nn4c(N)nnc4[nH]c3=O)nn12",
"source_props": {
"bbbp": 0.22,
"mutagenicity": 0.57,
"plogp": -3.98,
"qed": 0.19
}
}
},
{
"instruction": "Modify the molecule COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\\COC(=O)/C=C/c2ccccc2)[C@H]1CC(=O)OCCc1ccc(O)cc1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\\COC(=O)/C=C/c2ccccc2)[C@H]1CC(=O)OCCc1ccc(O)cc1",
"source_props": {
"bbbp": 0.15,
"mutagenicity": 0.58,
"plogp": -2.95,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule COc1ccc(OC)c(S(=O)(=O)N(CCS(=O)(=O)N2CCNCC2)C[C@H]2CCCO2)c1 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(OC)c(S(=O)(=O)N(CCS(=O)(=O)N2CCNCC2)C[C@H]2CCCO2)c1",
"source_props": {
"bbbp": 0.4,
"mutagenicity": 0.52,
"plogp": -1.52,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule C[C@H]1CN(C(=O)c2ccc(-c3ccc(-c4c[nH]c(=N)[nH]4)cc3)cc2)CCCO1 to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1CN(C(=O)c2ccc(-c3ccc(-c4c[nH]c(=N)[nH]4)cc3)cc2)CCCO1",
"source_props": {
"bbbp": 0.34,
"mutagenicity": 0.52,
"plogp": -2.67,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule Nc1cscc1N to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1cscc1N",
"source_props": {
"bbbp": 0.41,
"mutagenicity": 0.96,
"plogp": -1.13,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule N/C(=N/C[C@@H]1CCCO1)NC[C@H](O)COc1ccccc1 to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N/C(=N/C[C@@H]1CCCO1)NC[C@H](O)COc1ccccc1",
"source_props": {
"bbbp": 0.4,
"mutagenicity": 0.64,
"plogp": -1.23,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@]1(C)C(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1OC(=O)[C@@]1(C)O[C@@H]1C to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@]1(C)C(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1OC(=O)[C@@]1(C)O[C@@H]1C",
"source_props": {
"bbbp": 0.35,
"mutagenicity": 0.53,
"plogp": -1.52,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]cnc2c1nc(N/N=C/c1c[nH]c3ccccc13)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]cnc2c1nc(N/N=C/c1c[nH]c3ccccc13)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.34,
"mutagenicity": 0.67,
"plogp": -3.07,
"qed": 0.19
}
}
},
{
"instruction": "Modify the molecule Cc1ccn2c(C(=O)NCc3nc(O)n[nH]3)c(C)nc2c1 to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccn2c(C(=O)NCc3nc(O)n[nH]3)c(C)nc2c1",
"source_props": {
"bbbp": 0.35,
"mutagenicity": 0.53,
"plogp": -0.86,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule N=C(N)N/N=C/c1ccc(-n2ccnn2)cc1 to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C(N)N/N=C/c1ccc(-n2ccnn2)cc1",
"source_props": {
"bbbp": 0.23,
"mutagenicity": 0.86,
"plogp": -1.12,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule COC(=O)C(=O)[C@H](C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-])c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)C(=O)[C@H](C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-])c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O",
"source_props": {
"bbbp": 0.2,
"mutagenicity": 0.68,
"plogp": -1.33,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OC(=O)c1ccc(O)cc1 to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OC(=O)c1ccc(O)cc1",
"source_props": {
"bbbp": 0.45,
"mutagenicity": 0.64,
"plogp": -2.24,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule CC1(C)O[C@@H]2[C@H](CO)O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)COc5ccc(Br)cc5)nc43)[C@@H]2O1 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)O[C@@H]2[C@H](CO)O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)COc5ccc(Br)cc5)nc43)[C@@H]2O1",
"source_props": {
"bbbp": 0.32,
"mutagenicity": 0.68,
"plogp": -1.65,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c21 to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c21",
"source_props": {
"bbbp": 0.07,
"mutagenicity": 0.56,
"plogp": -3.04,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@H](Cc1nc2ccccc2[nH]c1=O)C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@H](Cc1nc2ccccc2[nH]c1=O)C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]",
"source_props": {
"bbbp": 0.46,
"mutagenicity": 0.76,
"plogp": -0.82,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1cncc(Br)c1NC[C@@H](O)CO to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1cncc(Br)c1NC[C@@H](O)CO",
"source_props": {
"bbbp": 0.49,
"mutagenicity": 0.81,
"plogp": -1.41,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCc3nc4ccccc4[nH]3)c(=O)cc1[C@H](NC(C)=O)CC2 to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCc3nc4ccccc4[nH]3)c(=O)cc1[C@H](NC(C)=O)CC2",
"source_props": {
"bbbp": 0.45,
"mutagenicity": 0.57,
"plogp": -3.06,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1CN(S(=O)(=O)CCN/C(N)=N/C[C@H]2CCCO2)C[C@@H](C)O1 to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1CN(S(=O)(=O)CCN/C(N)=N/C[C@H]2CCCO2)C[C@@H](C)O1",
"source_props": {
"bbbp": 0.34,
"mutagenicity": 0.9,
"plogp": -2.72,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule C[C@H]1CN(C(=N)N)C[C@@H](C)O1 to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1CN(C(=N)N)C[C@@H](C)O1",
"source_props": {
"bbbp": 0.44,
"mutagenicity": 0.85,
"plogp": -1.95,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12",
"source_props": {
"bbbp": 0.09,
"mutagenicity": 0.67,
"plogp": -2.76,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule C[C@H]1O[C@@H](CC(=O)O)C[C@@]2(O)C(=O)c3cccc(O)c3C(=O)[C@]12O to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1O[C@@H](CC(=O)O)C[C@@]2(O)C(=O)c3cccc(O)c3C(=O)[C@]12O",
"source_props": {
"bbbp": 0.46,
"mutagenicity": 0.81,
"plogp": -3.12,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule COc1cc(/C=N/Nc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)ccc1O to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(/C=N/Nc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)ccc1O",
"source_props": {
"bbbp": 0.14,
"mutagenicity": 0.77,
"plogp": -3.53,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule C[C@@H](NC(=O)COc1ccc(-n2cnnn2)cc1)c1cn2ncsc2n1 to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](NC(=O)COc1ccc(-n2cnnn2)cc1)c1cn2ncsc2n1",
"source_props": {
"bbbp": 0.48,
"mutagenicity": 0.57,
"plogp": -1.11,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3ccc4nc(CC(C)C)[nH]c4c3)c(=O)cc1[C@H](NC(C)=O)CC2 to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3ccc4nc(CC(C)C)[nH]c4c3)c(=O)cc1[C@H](NC(C)=O)CC2",
"source_props": {
"bbbp": 0.4,
"mutagenicity": 0.6,
"plogp": -2.07,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1I to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1I",
"source_props": {
"bbbp": 0.38,
"mutagenicity": 0.61,
"plogp": -3.08,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule CCN(CC)c1ccc(/C=N/Nc2nc3c(=O)[nH]cnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(CC)c1ccc(/C=N/Nc2nc3c(=O)[nH]cnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1",
"source_props": {
"bbbp": 0.2,
"mutagenicity": 0.74,
"plogp": -2.75,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C=O)CCCNC(=N)N to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C=O)CCCNC(=N)N",
"source_props": {
"bbbp": 0.11,
"mutagenicity": 0.81,
"plogp": -2.12,
"qed": 0.1
}
}
},
{
"instruction": "Modify the molecule Cc1cccn2cc(C(=O)NCc3nc(O)n[nH]3)nc12 to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cccn2cc(C(=O)NCc3nc(O)n[nH]3)nc12",
"source_props": {
"bbbp": 0.32,
"mutagenicity": 0.6,
"plogp": -1.03,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@@H](O)[C@@H]1O to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.46,
"mutagenicity": 0.69,
"plogp": -2.47,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule CNc1nc2c(O)ncnc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNc1nc2c(O)ncnc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.36,
"mutagenicity": 0.71,
"plogp": -4.04,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule NC(N)=NCCSC[C@H](CS)C(=O)O to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(N)=NCCSC[C@H](CS)C(=O)O",
"source_props": {
"bbbp": 0.42,
"mutagenicity": 0.55,
"plogp": -2.39,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O",
"source_props": {
"bbbp": 0.47,
"mutagenicity": 0.95,
"plogp": -3.19,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule CC1=C(NC(=O)/C(=N\\NC(=S)NN)C2C(=O)CC(C)(C)CC2=O)C(=O)c2ccccc2C1=O to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1=C(NC(=O)/C(=N\\NC(=S)NN)C2C(=O)CC(C)(C)CC2=O)C(=O)c2ccccc2C1=O",
"source_props": {
"bbbp": 0.37,
"mutagenicity": 0.53,
"plogp": -1.37,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@H](n2cc(Br)c3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@H](n2cc(Br)c3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.36,
"mutagenicity": 0.51,
"plogp": -2.68,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule Nc1c[nH]nc1O to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1c[nH]nc1O",
"source_props": {
"bbbp": 0.41,
"mutagenicity": 0.63,
"plogp": -2.73,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc(C(=O)O)cc1 to increase its BBBP value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc(C(=O)O)cc1",
"source_props": {
"bbbp": 0.42,
"mutagenicity": 0.58,
"plogp": -2.02,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule N=C1C=C(N)C(=O)c2[nH]c(=O)ccc21 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C1C=C(N)C(=O)c2[nH]c(=O)ccc21",
"source_props": {
"bbbp": 0.27,
"mutagenicity": 0.86,
"plogp": -2.06,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O",
"source_props": {
"bbbp": 0.45,
"mutagenicity": 0.57,
"plogp": -2.6,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule COc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O",
"source_props": {
"bbbp": 0.45,
"mutagenicity": 0.69,
"plogp": -2.12,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule Cc1cn([C@H]2C[C@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O to increase its BBB permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O",
"source_props": {
"bbbp": 0.4,
"mutagenicity": 0.99,
"plogp": -2.68,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@H](O)[C@@H]1O)C(C)C to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@H](O)[C@@H]1O)C(C)C",
"source_props": {
"bbbp": 0.08,
"mutagenicity": 0.52,
"plogp": -2.65,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule N#Cc1c(N(CCO)CCO)nc(N)c2c(N)nc3c(c12)CC(=O)N3C[C@H]1CCCO1 to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#Cc1c(N(CCO)CCO)nc(N)c2c(N)nc3c(c12)CC(=O)N3C[C@H]1CCCO1",
"source_props": {
"bbbp": 0.34,
"mutagenicity": 0.59,
"plogp": -2.68,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O to increase its BBBP value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O",
"source_props": {
"bbbp": 0.23,
"mutagenicity": 0.63,
"plogp": -0.81,
"qed": 0.29
}
}
},
{
"instruction": "Modify the molecule O=C(/N=C1\\NC=C(c2ccccc2)C([N+](=O)[O-])=CN1c1ccccn1)c1ccc([N+](=O)[O-])cc1 to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(/N=C1\\NC=C(c2ccccc2)C([N+](=O)[O-])=CN1c1ccccn1)c1ccc([N+](=O)[O-])cc1",
"source_props": {
"bbbp": 0.39,
"mutagenicity": 0.7,
"plogp": -2.5,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule CO[C@H](C(=O)[C@H](O)[C@H](C)O)[C@@H]1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)[C@@H]1O to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@H](C(=O)[C@H](O)[C@H](C)O)[C@@H]1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)[C@@H]1O",
"source_props": {
"bbbp": 0.18,
"mutagenicity": 0.82,
"plogp": -3.19,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1[nH]c(=S)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1[nH]c(=S)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.43,
"mutagenicity": 0.54,
"plogp": -3.57,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C/C=C1/C(=O)OC[C@H]1O to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C/C=C1/C(=O)OC[C@H]1O",
"source_props": {
"bbbp": 0.49,
"mutagenicity": 0.53,
"plogp": -2.16,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule COc1cc(C=NNc2nnc(O)nc2O)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(C=NNc2nnc(O)nc2O)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1",
"source_props": {
"bbbp": 0.42,
"mutagenicity": 0.74,
"plogp": -1.71,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule COc1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]3O)c(=O)c2c(O)c1OC to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]3O)c(=O)c2c(O)c1OC",
"source_props": {
"bbbp": 0.05,
"mutagenicity": 0.53,
"plogp": -1.82,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/c2sc3c(c2C(=O)Nc2cccc(C)c2C)CCCCCC3)o1 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/c2sc3c(c2C(=O)Nc2cccc(C)c2C)CCCCCC3)o1",
"source_props": {
"bbbp": 0.32,
"mutagenicity": 0.78,
"plogp": -2.51,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCn3cnc4ccccc43)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCn3cnc4ccccc43)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2",
"source_props": {
"bbbp": 0.47,
"mutagenicity": 0.54,
"plogp": -2.77,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.09,
"mutagenicity": 0.57,
"plogp": -2.0,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule COc1cc(/C=N/Nc2nc3c(N)ncnc3n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)ccc1O to increase its blood-brain barrier permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(/C=N/Nc2nc3c(N)ncnc3n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)ccc1O",
"source_props": {
"bbbp": 0.26,
"mutagenicity": 0.83,
"plogp": -3.1,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule COc1cc2ncn([C@@H]3[C@@H](O)[C@H](NCc4c(C)noc4C)[C@H]4CO[C@@H]3O4)c2cc1OC to increase its blood-brain barrier permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2ncn([C@@H]3[C@@H](O)[C@H](NCc4c(C)noc4C)[C@H]4CO[C@@H]3O4)c2cc1OC",
"source_props": {
"bbbp": 0.18,
"mutagenicity": 0.54,
"plogp": -2.75,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule COCC/N=C(/N)NC[C@H](O)c1ccc([N+](=O)[O-])cc1 to increase its BBBP value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCC/N=C(/N)NC[C@H](O)c1ccc([N+](=O)[O-])cc1",
"source_props": {
"bbbp": 0.41,
"mutagenicity": 0.61,
"plogp": -1.21,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c2ccc3[nH]c(=O)/c(=N\\O)c(=O)c3c2c(=O)/c1=N/O to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c2ccc3[nH]c(=O)/c(=N\\O)c(=O)c3c2c(=O)/c1=N/O",
"source_props": {
"bbbp": 0.13,
"mutagenicity": 0.75,
"plogp": -3.62,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule Nc1cc(O)c(O)c2c1C(=O)c1c(O)c(O)cc(N)c1C2=O to increase its BBB permeability value, decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1cc(O)c(O)c2c1C(=O)c1c(O)c(O)cc(N)c1C2=O",
"source_props": {
"bbbp": 0.05,
"mutagenicity": 0.94,
"plogp": -0.97,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule O=C(Nc1ncnc2c1ncn2[C@@H](CO)OC(CO)CO)c1ccccc1 to increase its BBB permeability value, decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(Nc1ncnc2c1ncn2[C@@H](CO)OC(CO)CO)c1ccccc1",
"source_props": {
"bbbp": 0.49,
"mutagenicity": 0.69,
"plogp": -1.75,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1nc(NCCCCCNc1nc3c(N)ncnc3n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1nc(NCCCCCNc1nc3c(N)ncnc3n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.16,
"hia": 0.11,
"mutagenicity": 0.58,
"qed": 0.07
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O",
"source_props": {
"bbbp": 0.05,
"hia": 0.1,
"mutagenicity": 0.51,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule COc1cc2occ(-c3ccc(O[C@@H]4O[C@@H](CO[C@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)c(O)c3)c(=O)c2c(OC)c1O to increase its BBB permeability value, increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2occ(-c3ccc(O[C@@H]4O[C@@H](CO[C@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)c(O)c3)c(=O)c2c(OC)c1O",
"source_props": {
"bbbp": 0.09,
"hia": 0.09,
"mutagenicity": 0.58,
"qed": 0.12
}
}
},
{
"instruction": "Modify the molecule O=C(O)c1cc(C(=O)O)cc(N2C(=O)c3ccc(C(=O)c4ccc([N+](=O)[O-])cc4)cc3C2=O)c1 to increase its BBBP value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)c1cc(C(=O)O)cc(N2C(=O)c3ccc(C(=O)c4ccc([N+](=O)[O-])cc4)cc3C2=O)c1",
"source_props": {
"bbbp": 0.32,
"hia": 0.51,
"mutagenicity": 0.57,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1",
"source_props": {
"bbbp": 0.05,
"hia": 0.29,
"mutagenicity": 0.57,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O",
"source_props": {
"bbbp": 0.11,
"hia": 0.03,
"mutagenicity": 0.46,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule O=c1c(-c2ccccc2F)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12 to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(-c2ccccc2F)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12",
"source_props": {
"bbbp": 0.39,
"hia": 0.68,
"mutagenicity": 0.65,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule O[C@@H]1CO[C@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O to increase its BBB permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O[C@@H]1CO[C@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.3,
"hia": 0.66,
"mutagenicity": 0.59,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O to increase its BBB permeability value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.27,
"hia": 0.61,
"mutagenicity": 0.53,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC",
"source_props": {
"bbbp": 0.1,
"hia": 0.41,
"mutagenicity": 0.48,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule COCCNC(=O)CN1CCN(/C(=N\\c2cccc(C(=O)O)c2)NC[C@H]2CCCO2)CC1 to increase its BBBP value, increase its human intestinal adsorption ability value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCNC(=O)CN1CCN(/C(=N\\c2cccc(C(=O)O)c2)NC[C@H]2CCCO2)CC1",
"source_props": {
"bbbp": 0.26,
"hia": 0.11,
"mutagenicity": 0.42,
"qed": 0.29
}
}
},
{
"instruction": "Modify the molecule Cc1cc(NC(=O)c2ccc(N)cc2)ccc1/N=N\\c1ccc(/N=N/c2ccc3c(O)cc(S(=O)(=O)O)cc3c2)c2cc(S(=O)(=O)O)ccc12 to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(NC(=O)c2ccc(N)cc2)ccc1/N=N\\c1ccc(/N=N/c2ccc3c(O)cc(S(=O)(=O)O)cc3c2)c2cc(S(=O)(=O)O)ccc12",
"source_props": {
"bbbp": 0.12,
"hia": 0.69,
"mutagenicity": 0.57,
"qed": 0.06
}
}
},
{
"instruction": "Modify the molecule OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.15,
"hia": 0.4,
"mutagenicity": 0.53,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.08,
"hia": 0.09,
"mutagenicity": 0.63,
"qed": 0.15
}
}
},
{
"instruction": "Modify the molecule Cc1oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c(=O)c1-c1ccccn1 to increase its BBBP value, increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c(=O)c1-c1ccccn1",
"source_props": {
"bbbp": 0.24,
"hia": 0.66,
"mutagenicity": 0.41,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CCOc1cc(N=Nc2cc(Cl)c(S(=O)(=O)O)cc2Cl)c2cc(S(=O)(=O)O)ccc2c1N=Nc1c(S(=O)(=O)O)cc2cc(NC(=O)c3ccc(N)cc3)ccc2c1O to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1cc(N=Nc2cc(Cl)c(S(=O)(=O)O)cc2Cl)c2cc(S(=O)(=O)O)ccc2c1N=Nc1c(S(=O)(=O)O)cc2cc(NC(=O)c3ccc(N)cc3)ccc2c1O",
"source_props": {
"bbbp": 0.14,
"hia": 0.68,
"mutagenicity": 0.59,
"qed": 0.04
}
}
},
{
"instruction": "Modify the molecule O=C(CN1CCN(/C(=N\\C[C@@H]2CCCO2)Nc2cccc(C(=O)O)c2)CC1)Nc1ccc(F)cc1 to increase its BBBP value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CN1CCN(/C(=N\\C[C@@H]2CCCO2)Nc2cccc(C(=O)O)c2)CC1)Nc1ccc(F)cc1",
"source_props": {
"bbbp": 0.13,
"hia": 0.25,
"mutagenicity": 0.47,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule CNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O)NC(=O)OCc1ccccc1 to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O)NC(=O)OCc1ccccc1",
"source_props": {
"bbbp": 0.34,
"hia": 0.24,
"mutagenicity": 0.63,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1)C(=O)NCCO to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1)C(=O)NCCO",
"source_props": {
"bbbp": 0.16,
"hia": 0.61,
"mutagenicity": 0.41,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1 to increase its BBBP value, increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1",
"source_props": {
"bbbp": 0.29,
"hia": 0.69,
"mutagenicity": 0.48,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule N=C1NC(Nc2ccc(C(=O)O)cc2)=N[C@H](c2coc3ccc(Br)cc3c2=O)N1 to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C1NC(Nc2ccc(C(=O)O)cc2)=N[C@H](c2coc3ccc(Br)cc3c2=O)N1",
"source_props": {
"bbbp": 0.16,
"hia": 0.49,
"mutagenicity": 0.57,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule O=C(Nc1ccc(/N=N\\c2ccc(S(=O)(=O)O)cc2)cc1)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1 to increase its BBBP value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(Nc1ccc(/N=N\\c2ccc(S(=O)(=O)O)cc2)cc1)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1",
"source_props": {
"bbbp": 0.12,
"hia": 0.66,
"mutagenicity": 0.51,
"qed": 0.1
}
}
},
{
"instruction": "Modify the molecule CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O",
"source_props": {
"bbbp": 0.04,
"hia": 0.66,
"mutagenicity": 0.48,
"qed": 0.15
}
}
},
{
"instruction": "Modify the molecule CC(=O)O[C@H](C(=O)NCc1ccco1)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NCc1ccco1 to increase its BBBP value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)O[C@H](C(=O)NCc1ccco1)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NCc1ccco1",
"source_props": {
"bbbp": 0.39,
"hia": 0.18,
"mutagenicity": 0.43,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule CCCCCCCCOc1cc(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3)coc2c1 to increase its BBBP value, increase its human intestinal adsorption ability value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCCCCCCOc1cc(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3)coc2c1",
"source_props": {
"bbbp": 0.1,
"hia": 0.57,
"mutagenicity": 0.55,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule COC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)C=C(C)[C@H](OC(=N)O)[C@@H](OC)C=CC=C(C)C(=O)NC(=C(O)C1=O)C2=O to increase its blood-brain barrier permeability value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)C=C(C)[C@H](OC(=N)O)[C@@H](OC)C=CC=C(C)C(=O)NC(=C(O)C1=O)C2=O",
"source_props": {
"bbbp": 0.14,
"hia": 0.66,
"mutagenicity": 0.47,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule COC[C@@H]1O[C@H](OC(C)(C)[C@H](O)CC[C@]2(C)C/C(=C3\\CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3O[C@H](C(C)(C)O[C@@H]5O[C@H](COC)[C@H](O)[C@H](O)[C@@H]5NC(C)=O)CC[C@]34C)CC[C@@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O to increase its BBBP value, increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COC[C@@H]1O[C@H](OC(C)(C)[C@H](O)CC[C@]2(C)C/C(=C3\\CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3O[C@H](C(C)(C)O[C@@H]5O[C@H](COC)[C@H](O)[C@H](O)[C@@H]5NC(C)=O)CC[C@]34C)CC[C@@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.08,
"hia": 0.25,
"mutagenicity": 0.44,
"qed": 0.11
}
}
},
{
"instruction": "Modify the molecule Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)ccc12 to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)ccc12",
"source_props": {
"bbbp": 0.34,
"hia": 0.16,
"mutagenicity": 0.65,
"qed": 0.08
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O to increase its BBB permeability value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O",
"source_props": {
"bbbp": 0.39,
"hia": 0.62,
"mutagenicity": 0.69,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule C[S@](=O)CC[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1ccc(F)cc1)C(N)=O to increase its BBBP value, increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "C[S@](=O)CC[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1ccc(F)cc1)C(N)=O",
"source_props": {
"bbbp": 0.33,
"hia": 0.66,
"mutagenicity": 0.44,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule NNc1ccc(-c2ccc(NN)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "NNc1ccc(-c2ccc(NN)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1",
"source_props": {
"bbbp": 0.37,
"hia": 0.58,
"mutagenicity": 0.53,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(O)cc3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(O)cc3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"bbbp": 0.38,
"hia": 0.62,
"mutagenicity": 0.63,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule CN(C)C(=S)NN[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O to increase its blood-brain barrier permeability value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)C(=S)NN[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.32,
"hia": 0.22,
"mutagenicity": 0.43,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule C[n+]1c(-c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5cn6ccccc6[n+]5C)cc4)cc3)cc2)cn2ccccc21 to increase its BBB permeability value, increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "C[n+]1c(-c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5cn6ccccc6[n+]5C)cc4)cc3)cc2)cn2ccccc21",
"source_props": {
"bbbp": 0.12,
"hia": 0.47,
"mutagenicity": 0.49,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@]3(O)O[C@@H](CO[C@@H]4OC[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c12 to increase its BBBP value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@]3(O)O[C@@H](CO[C@@H]4OC[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c12",
"source_props": {
"bbbp": 0.13,
"hia": 0.12,
"mutagenicity": 0.45,
"qed": 0.1
}
}
},
{
"instruction": "Modify the molecule C/C=C1\\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@@H]1CC(=O)OC[C@@H]1[C@H](C)[C@@H](OC(=O)C[C@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)/C2=C\\C)C[C@H]1C(CO)CO to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "C/C=C1\\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@@H]1CC(=O)OC[C@@H]1[C@H](C)[C@@H](OC(=O)C[C@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)/C2=C\\C)C[C@H]1C(CO)CO",
"source_props": {
"bbbp": 0.29,
"hia": 0.18,
"mutagenicity": 0.41,
"qed": 0.04
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H]1CCC(=O)N1)C(=O)OC to increase its BBB permeability value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H]1CCC(=O)N1)C(=O)OC",
"source_props": {
"bbbp": 0.12,
"hia": 0.54,
"mutagenicity": 0.52,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule C/C=C1/[C@H](CC(=O)O[C@@H]2C[C@H](C(CO)CO)[C@H](COC(=O)C[C@H]3C(C(=O)OC)=CO[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)/C3=C\\C)[C@@H]2C)C(C(=O)OC)=CO[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "C/C=C1/[C@H](CC(=O)O[C@@H]2C[C@H](C(CO)CO)[C@H](COC(=O)C[C@H]3C(C(=O)OC)=CO[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)/C3=C\\C)[C@@H]2C)C(C(=O)OC)=CO[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.25,
"hia": 0.17,
"mutagenicity": 0.45,
"qed": 0.04
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CN=[N+]=[N-])[C@H](N=[N+]=[N-])[C@@H]1NC(=O)c1ccccc1 to increase its blood-brain barrier permeability value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CN=[N+]=[N-])[C@H](N=[N+]=[N-])[C@@H]1NC(=O)c1ccccc1",
"source_props": {
"bbbp": 0.38,
"hia": 0.41,
"mutagenicity": 0.98,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule N=C1NC(=O)C(Br)(Cc2ccc(C(=O)O)cc2)C(=O)N1 to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C1NC(=O)C(Br)(Cc2ccc(C(=O)O)cc2)C(=O)N1",
"source_props": {
"bbbp": 0.21,
"hia": 0.32,
"mutagenicity": 0.82,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1 to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1",
"source_props": {
"bbbp": 0.07,
"hia": 0.09,
"mutagenicity": 0.5,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.07,
"hia": 0.5,
"mutagenicity": 0.45,
"qed": 0.12
}
}
},
{
"instruction": "Modify the molecule COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O to increase its BBB permeability value, increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O",
"source_props": {
"bbbp": 0.07,
"hia": 0.43,
"mutagenicity": 0.45,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O to increase its BBBP value, increase its human intestinal adsorption ability value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O",
"source_props": {
"bbbp": 0.19,
"hia": 0.02,
"mutagenicity": 0.45,
"qed": 0.06
}
}
},
{
"instruction": "Modify the molecule CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C=O)CC(=O)O to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C=O)CC(=O)O",
"source_props": {
"bbbp": 0.14,
"hia": 0.01,
"mutagenicity": 0.59,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule C[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@H]4O[C@@H](CO[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@@H](O)[C@@H]1O to increase its BBBP value, increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@H]4O[C@@H](CO[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.06,
"hia": 0.05,
"mutagenicity": 0.49,
"qed": 0.11
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@H](OC[C@@H]2O[C@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@H](OC[C@@H]2O[C@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.05,
"hia": 0.08,
"mutagenicity": 0.41,
"qed": 0.08
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c(=O)c2nc(Br)n([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1 to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c(=O)c2nc(Br)n([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1",
"source_props": {
"bbbp": 0.35,
"hia": 0.45,
"mutagenicity": 0.58,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule CC[N+](C)(CC)C[C@H]1C[C@@H](C)OC1=O to increase its blood-brain barrier permeability value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[N+](C)(CC)C[C@H]1C[C@@H](C)OC1=O",
"source_props": {
"bbbp": 0.23,
"hia": 0.01,
"mutagenicity": 0.48,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CC(=O)Nc1ccc(N=Nc2ccc([N+](=O)Nc3ccc(NC(C)=O)cc3)cc2)cc1 to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)Nc1ccc(N=Nc2ccc([N+](=O)Nc3ccc(NC(C)=O)cc3)cc2)cc1",
"source_props": {
"bbbp": 0.18,
"hia": 0.58,
"mutagenicity": 0.81,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 to increase its BBBP value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12",
"source_props": {
"bbbp": 0.07,
"hia": 0.23,
"mutagenicity": 0.61,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)CO)C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CC(C)C)C(N)=O to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)CO)C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CC(C)C)C(N)=O",
"source_props": {
"bbbp": 0.05,
"hia": 0.07,
"mutagenicity": 0.46,
"qed": 0.03
}
}
},
{
"instruction": "Modify the molecule COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c(-c3ccc(O)cc3)coc2c1",
"source_props": {
"bbbp": 0.08,
"hia": 0.42,
"mutagenicity": 0.6,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1 to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1",
"source_props": {
"bbbp": 0.06,
"hia": 0.14,
"mutagenicity": 0.45,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule O=C1C(Cl)=C(N[C@H]2[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]2O)C(=O)C(Cl)=C1N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1C(Cl)=C(N[C@H]2[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]2O)C(=O)C(Cl)=C1N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.14,
"hia": 0.04,
"mutagenicity": 0.46,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21 to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21",
"source_props": {
"bbbp": 0.11,
"hia": 0.52,
"mutagenicity": 0.42,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CCCCOc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NCCC(=O)O)cc1 to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCCOc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NCCC(=O)O)cc1",
"source_props": {
"bbbp": 0.3,
"hia": 0.61,
"mutagenicity": 0.64,
"qed": 0.19
}
}
},
{
"instruction": "Modify the molecule Cc1ccc(C(=O)O)cc1NC(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc(C(=O)O)cc1NC(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1",
"source_props": {
"bbbp": 0.17,
"hia": 0.68,
"mutagenicity": 0.73,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3c2=O)cc1 to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3c2=O)cc1",
"source_props": {
"bbbp": 0.04,
"hia": 0.11,
"mutagenicity": 0.52,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C=O)CC(=O)O to increase its BBB permeability value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C=O)CC(=O)O",
"source_props": {
"bbbp": 0.19,
"hia": 0.05,
"mutagenicity": 0.43,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c(=O)c2nc(Br)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c(=O)c2nc(Br)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"source_props": {
"bbbp": 0.3,
"hia": 0.44,
"mutagenicity": 0.52,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule C[N+](C)(CCCNC(=O)C1=CN(Cc2ccccc2)/C(=C/N=O)C=C1)Cc1ccccc1 to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "C[N+](C)(CCCNC(=O)C1=CN(Cc2ccccc2)/C(=C/N=O)C=C1)Cc1ccccc1",
"source_props": {
"bbbp": 0.17,
"hia": 0.07,
"mutagenicity": 0.57,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1O[C@H](n2nc(SCc3cn([C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(=O)nc3O)c(=O)nc2O)[C@H](OC(C)=O)[C@H]1OC(C)=O to increase its BBBP value, increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1O[C@H](n2nc(SCc3cn([C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(=O)nc3O)c(=O)nc2O)[C@H](OC(C)=O)[C@H]1OC(C)=O",
"source_props": {
"bbbp": 0.37,
"hia": 0.16,
"mutagenicity": 0.44,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule N=C(N)NCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O to increase its BBBP value, increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C(N)NCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O",
"source_props": {
"bbbp": 0.19,
"hia": 0.01,
"mutagenicity": 0.48,
"qed": 0.08
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O to increase its BBB permeability value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O",
"source_props": {
"bbbp": 0.1,
"hia": 0.02,
"mutagenicity": 0.51,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O to increase its blood-brain barrier permeability value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O",
"source_props": {
"bbbp": 0.05,
"hia": 0.31,
"mutagenicity": 0.7,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccccc4O)oc4cc(O)cc(O)c4c3=O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccccc4O)oc4cc(O)cc(O)c4c3=O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.1,
"hia": 0.13,
"mutagenicity": 0.54,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N/C(CO)=C(/[O])OC to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N/C(CO)=C(/[O])OC",
"source_props": {
"bbbp": 0.08,
"hia": 0.6,
"mutagenicity": 0.5,
"qed": 0.07
}
}
},
{
"instruction": "Modify the molecule O=C1c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21 to increase its BBB permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21",
"source_props": {
"bbbp": 0.1,
"hia": 0.37,
"mutagenicity": 0.76,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CCc2ccccc2)CCCNC1=O to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CCc2ccccc2)CCCNC1=O",
"source_props": {
"bbbp": 0.18,
"hia": 0.65,
"mutagenicity": 0.49,
"qed": 0.07
}
}
},
{
"instruction": "Modify the molecule O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c12 to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c12",
"source_props": {
"bbbp": 0.07,
"hia": 0.38,
"mutagenicity": 0.59,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 to increase its BBB permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12",
"source_props": {
"bbbp": 0.05,
"hia": 0.2,
"mutagenicity": 0.57,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule Cc1ccc(F)cc1C(=O)N[C@@H]1C[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@@H]3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1 to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc(F)cc1C(=O)N[C@@H]1C[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@@H]3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1",
"source_props": {
"bbbp": 0.17,
"hia": 0.62,
"mutagenicity": 0.41,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O to increase its BBBP value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O",
"source_props": {
"bbbp": 0.23,
"hia": 0.08,
"mutagenicity": 0.51,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule O=C(CN1CCCN([C@H]2COC[C@@H]2O)CC1)Nc1cccc(C(=O)O)c1 to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CN1CCCN([C@H]2COC[C@@H]2O)CC1)Nc1cccc(C(=O)O)c1",
"source_props": {
"bbbp": 0.29,
"hia": 0.28,
"mutagenicity": 0.42,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2c(CN3CCCCC3)c(O)c(CN3CCCCC3)c(O)c12 to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2c(CN3CCCCC3)c(O)c(CN3CCCCC3)c(O)c12",
"source_props": {
"bbbp": 0.26,
"hia": 0.13,
"mutagenicity": 0.5,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule O=C(O)c1cc(O)c2c(c1)C(=O)c1c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c1C2=O to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)c1cc(O)c2c(c1)C(=O)c1c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c1C2=O",
"source_props": {
"bbbp": 0.04,
"hia": 0.23,
"mutagenicity": 0.77,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C=O)CC(=O)O to increase its BBB permeability value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C=O)CC(=O)O",
"source_props": {
"bbbp": 0.13,
"hia": 0.01,
"mutagenicity": 0.58,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule CC1(C)CNCCNCCNCCNC1 to increase its BBB permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)CNCCNCCNCCNC1",
"source_props": {
"bbbp": 0.3,
"hia": 0.42,
"mutagenicity": 0.47,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(/C=C/c4ccc(NC(=O)c5ccc(N)cc5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)cc2)cc1 to increase its BBBP value, increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(/C=C/c4ccc(NC(=O)c5ccc(N)cc5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)cc2)cc1",
"source_props": {
"bbbp": 0.26,
"hia": 0.3,
"mutagenicity": 0.49,
"qed": 0.06
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@]1(Oc2ccc([N+](=O)[O-])cc2)C[C@H](O)[C@H](NC(C)=O)[C@H]([C@@H](O)[C@H](O)CO)O1 to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@]1(Oc2ccc([N+](=O)[O-])cc2)C[C@H](O)[C@H](NC(C)=O)[C@H]([C@@H](O)[C@H](O)CO)O1",
"source_props": {
"bbbp": 0.17,
"hia": 0.61,
"mutagenicity": 0.78,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N\\Nc2ccccc2)=N\\Nc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O to increase its BBBP value, increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N\\Nc2ccccc2)=N\\Nc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.17,
"hia": 0.19,
"mutagenicity": 0.47,
"qed": 0.12
}
}
},
{
"instruction": "Modify the molecule CS[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@@H](O)[C@@H]1O to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CS[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.36,
"hia": 0.68,
"mutagenicity": 0.41,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule O=C(/C=C/c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@@](O)(CO)[C@H]2O)cc1)c1ccc(O)cc1O to increase its BBB permeability value, increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(/C=C/c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@@](O)(CO)[C@H]2O)cc1)c1ccc(O)cc1O",
"source_props": {
"bbbp": 0.09,
"hia": 0.15,
"mutagenicity": 0.58,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@](O)(CO)[C@H]3O)cc(O)c12 to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@](O)(CO)[C@H]3O)cc(O)c12",
"source_props": {
"bbbp": 0.09,
"hia": 0.14,
"mutagenicity": 0.63,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)c([C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c(O)c12 to increase its blood-brain barrier permeability value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)c([C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c(O)c12",
"source_props": {
"bbbp": 0.05,
"hia": 0.1,
"mutagenicity": 0.41,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule Cc1c[n+](CCCC[C@H](N)C(=O)O)cn1CCCC[C@H](N)C(=O)O to increase its BBBP value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1c[n+](CCCC[C@H](N)C(=O)O)cn1CCCC[C@H](N)C(=O)O",
"source_props": {
"bbbp": 0.11,
"hia": 0.03,
"mutagenicity": 0.43,
"qed": 0.32
}
}
},
{
"instruction": "Modify the molecule O=c1c(-c2ccc(O)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 to increase its BBBP value, increase its human intestinal adsorption ability value, decrease its mutagenicity value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(-c2ccc(O)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12",
"source_props": {
"bbbp": 0.06,
"hia": 0.05,
"mutagenicity": 0.53,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule O=C(O)c1cc2ccccc2c(/N=N\\c2ccc(/C=C\\c3ccc(/N=N/c4c(O)c(C(=O)O)cc5ccccc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1O to increase its BBBP value, increase its human intestinal adsorption ability value, decrease its mutagenicity value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)c1cc2ccccc2c(/N=N\\c2ccc(/C=C\\c3ccc(/N=N/c4c(O)c(C(=O)O)cc5ccccc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1O",
"source_props": {
"bbbp": 0.14,
"hia": 0.65,
"mutagenicity": 0.52,
"qed": 0.04
}
}
},
{
"instruction": "Modify the molecule CCC/C=C\\C=C/CCc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1C(=O)OC to increase its BBBP value, increase its human intestinal adsorption ability value, decrease its mutagenicity value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CCC/C=C\\C=C/CCc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1C(=O)OC",
"source_props": {
"bbbp": 0.15,
"hia": 0.69,
"mutagenicity": 0.47,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c(O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c(O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.19,
"hia": 0.56,
"mutagenicity": 0.6,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@@H]1O to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.27,
"hia": 0.57,
"mutagenicity": 0.54,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule Cc1nc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cs1 to increase its blood-brain barrier permeability value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cs1",
"source_props": {
"bbbp": 0.16,
"hia": 0.61,
"mutagenicity": 0.54,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CCCCOc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](C)C(=O)O)cc1 to increase its BBB permeability value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCCOc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](C)C(=O)O)cc1",
"source_props": {
"bbbp": 0.22,
"hia": 0.52,
"mutagenicity": 0.63,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1 to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1",
"source_props": {
"bbbp": 0.07,
"hia": 0.17,
"mutagenicity": 0.44,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O",
"source_props": {
"bbbp": 0.3,
"hia": 0.11,
"mutagenicity": 0.44,
"qed": 0.15
}
}
},
{
"instruction": "Modify the molecule COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\\COC(=O)/C=C/c2ccccc2)[C@H]1CC(=O)OCCc1ccc(O)cc1 to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\\COC(=O)/C=C/c2ccccc2)[C@H]1CC(=O)OCCc1ccc(O)cc1",
"source_props": {
"bbbp": 0.15,
"hia": 0.65,
"mutagenicity": 0.58,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule CC(=O)N(O)CCC[C@@H]1NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](CCCN(O)C(C)=O)NC1=O to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N(O)CCC[C@@H]1NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](CCCN(O)C(C)=O)NC1=O",
"source_props": {
"bbbp": 0.08,
"hia": 0.05,
"mutagenicity": 0.66,
"qed": 0.07
}
}
},
{
"instruction": "Modify the molecule O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c21 to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c21",
"source_props": {
"bbbp": 0.07,
"hia": 0.32,
"mutagenicity": 0.56,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CN=[N+]=[N-])[C@H](N=[N+]=[N-])[C@@H]1NC(=O)c1ccccc1 to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CN=[N+]=[N-])[C@H](N=[N+]=[N-])[C@@H]1NC(=O)c1ccccc1",
"source_props": {
"bbbp": 0.38,
"hia": 0.43,
"mutagenicity": 0.98,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule O=C1C(Cl)=C(N[C@H]2[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]2O)C(=O)C(Cl)=C1N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1C(Cl)=C(N[C@H]2[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]2O)C(=O)C(Cl)=C1N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.15,
"hia": 0.05,
"mutagenicity": 0.44,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule C[C@H](O)Nc1nnc(N[C@H](C)O)nn1 to increase its BBB permeability value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](O)Nc1nnc(N[C@H](C)O)nn1",
"source_props": {
"bbbp": 0.29,
"hia": 0.59,
"mutagenicity": 0.42,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule O=C(Nc1ccc(C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1ccc([N+](=O)[O-])cc1 to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(Nc1ccc(C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1ccc([N+](=O)[O-])cc1",
"source_props": {
"bbbp": 0.19,
"hia": 0.53,
"mutagenicity": 0.65,
"qed": 0.29
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O to increase its BBBP value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.06,
"hia": 0.07,
"mutagenicity": 0.52,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12 to increase its BBB permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12",
"source_props": {
"bbbp": 0.09,
"hia": 0.29,
"mutagenicity": 0.67,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C=O)CCCNC(=N)N to increase its blood-brain barrier permeability value, increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C=O)CCCNC(=N)N",
"source_props": {
"bbbp": 0.11,
"hia": 0.04,
"mutagenicity": 0.81,
"qed": 0.1
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]cnc2c1nc(N1CCN(CCO)CC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]cnc2c1nc(N1CCN(CCO)CC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.28,
"hia": 0.43,
"mutagenicity": 0.58,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule N[C@@H](CCC(=O)N[C@H](CSCC(=O)c1ccc(O)cc1)C(=O)NCC(=O)O)C(=O)O to increase its BBBP value, increase its human intestinal adsorption ability value, decrease its mutagenicity value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "N[C@@H](CCC(=O)N[C@H](CSCC(=O)c1ccc(O)cc1)C(=O)NCC(=O)O)C(=O)O",
"source_props": {
"bbbp": 0.2,
"hia": 0.27,
"mutagenicity": 0.44,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule COc1c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2",
"source_props": {
"bbbp": 0.14,
"hia": 0.45,
"mutagenicity": 0.57,
"qed": 0.32
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1[C@H](Oc2cc3sc(=O)oc3c3ccccc23)O[C@H](CO)[C@@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1[C@H](Oc2cc3sc(=O)oc3c3ccccc23)O[C@H](CO)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.28,
"hia": 0.57,
"mutagenicity": 0.42,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule Nc1cc(S(=O)(=O)O)ccc1NNc1ccc(S(=O)(=O)O)cc1N to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1cc(S(=O)(=O)O)ccc1NNc1ccc(S(=O)(=O)O)cc1N",
"source_props": {
"bbbp": 0.29,
"hia": 0.31,
"mutagenicity": 0.5,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@H](O)[C@@H]1O)C(C)C to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@H](O)[C@@H]1O)C(C)C",
"source_props": {
"bbbp": 0.08,
"hia": 0.58,
"mutagenicity": 0.52,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule C/C(=N/NC(=N)N)c1ccc(Oc2ccc(/C(C)=N\\NC(=N)N)cc2)cc1 to increase its BBB permeability value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "C/C(=N/NC(=N)N)c1ccc(Oc2ccc(/C(C)=N\\NC(=N)N)cc2)cc1",
"source_props": {
"bbbp": 0.15,
"hia": 0.59,
"mutagenicity": 0.78,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule COc1cc(/N=N/c2ccc(/N=N\\c3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)c(C)c2)c(C)cc1NC(=O)c1ccc(NC(=O)c2ccc(N)cc2)cc1 to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(/N=N/c2ccc(/N=N\\c3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)c(C)c2)c(C)cc1NC(=O)c1ccc(NC(=O)c2ccc(N)cc2)cc1",
"source_props": {
"bbbp": 0.12,
"hia": 0.68,
"mutagenicity": 0.5,
"qed": 0.05
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1O[C@H](n2c(=O)[nH]c3c2c(=O)[nH]c(=O)n3[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1O[C@H](n2c(=O)[nH]c3c2c(=O)[nH]c(=O)n3[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"bbbp": 0.37,
"hia": 0.09,
"mutagenicity": 0.58,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule COc1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]3O)c(=O)c2c(O)c1OC to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]3O)c(=O)c2c(O)c1OC",
"source_props": {
"bbbp": 0.05,
"hia": 0.43,
"mutagenicity": 0.53,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@H](O)[C@@H]1O to increase its BBB permeability value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.09,
"hia": 0.3,
"mutagenicity": 0.57,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule CNC(=S)NN[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC(=S)NN[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.21,
"hia": 0.09,
"mutagenicity": 0.41,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1nc(NCCCCCNc1nc3c(N)ncnc3n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1nc(NCCCCCNc1nc3c(N)ncnc3n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.16,
"hia": 0.11,
"mutagenicity": 0.58,
"qed": 0.07
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O to increase its BBBP value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O",
"source_props": {
"bbbp": 0.05,
"hia": 0.1,
"mutagenicity": 0.51,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule COc1cc2occ(-c3ccc(O[C@@H]4O[C@@H](CO[C@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)c(O)c3)c(=O)c2c(OC)c1O to increase its BBB permeability value, increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2occ(-c3ccc(O[C@@H]4O[C@@H](CO[C@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)c(O)c3)c(=O)c2c(OC)c1O",
"source_props": {
"bbbp": 0.09,
"hia": 0.09,
"mutagenicity": 0.58,
"qed": 0.12
}
}
},
{
"instruction": "Modify the molecule O=C(O)c1cc(C(=O)O)cc(N2C(=O)c3ccc(C(=O)c4ccc([N+](=O)[O-])cc4)cc3C2=O)c1 to increase its BBB permeability value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)c1cc(C(=O)O)cc(N2C(=O)c3ccc(C(=O)c4ccc([N+](=O)[O-])cc4)cc3C2=O)c1",
"source_props": {
"bbbp": 0.32,
"hia": 0.51,
"mutagenicity": 0.57,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1",
"source_props": {
"bbbp": 0.05,
"hia": 0.29,
"mutagenicity": 0.57,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O to increase its BBB permeability value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O",
"source_props": {
"bbbp": 0.11,
"hia": 0.03,
"mutagenicity": 0.46,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule O=c1c(-c2ccccc2F)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12 to increase its BBB permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(-c2ccccc2F)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12",
"source_props": {
"bbbp": 0.39,
"hia": 0.68,
"mutagenicity": 0.65,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule O[C@@H]1CO[C@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O[C@@H]1CO[C@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.3,
"hia": 0.66,
"mutagenicity": 0.59,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O to increase its BBBP value, increase its human intestinal adsorption ability value, decrease its mutagenicity value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.27,
"hia": 0.61,
"mutagenicity": 0.53,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC to increase its BBB permeability value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC",
"source_props": {
"bbbp": 0.1,
"hia": 0.41,
"mutagenicity": 0.48,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule COCCNC(=O)CN1CCN(/C(=N\\c2cccc(C(=O)O)c2)NC[C@H]2CCCO2)CC1 to increase its BBBP value, increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCNC(=O)CN1CCN(/C(=N\\c2cccc(C(=O)O)c2)NC[C@H]2CCCO2)CC1",
"source_props": {
"bbbp": 0.26,
"hia": 0.11,
"mutagenicity": 0.42,
"qed": 0.29
}
}
},
{
"instruction": "Modify the molecule Cc1cc(NC(=O)c2ccc(N)cc2)ccc1/N=N\\c1ccc(/N=N/c2ccc3c(O)cc(S(=O)(=O)O)cc3c2)c2cc(S(=O)(=O)O)ccc12 to increase its BBB permeability value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(NC(=O)c2ccc(N)cc2)ccc1/N=N\\c1ccc(/N=N/c2ccc3c(O)cc(S(=O)(=O)O)cc3c2)c2cc(S(=O)(=O)O)ccc12",
"source_props": {
"bbbp": 0.12,
"hia": 0.69,
"mutagenicity": 0.57,
"qed": 0.06
}
}
},
{
"instruction": "Modify the molecule OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O to increase its BBB permeability value, increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.15,
"hia": 0.4,
"mutagenicity": 0.53,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.08,
"hia": 0.09,
"mutagenicity": 0.63,
"qed": 0.15
}
}
},
{
"instruction": "Modify the molecule Cc1oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c(=O)c1-c1ccccn1 to increase its BBB permeability value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c(=O)c1-c1ccccn1",
"source_props": {
"bbbp": 0.24,
"hia": 0.66,
"mutagenicity": 0.41,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CCOc1cc(N=Nc2cc(Cl)c(S(=O)(=O)O)cc2Cl)c2cc(S(=O)(=O)O)ccc2c1N=Nc1c(S(=O)(=O)O)cc2cc(NC(=O)c3ccc(N)cc3)ccc2c1O to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1cc(N=Nc2cc(Cl)c(S(=O)(=O)O)cc2Cl)c2cc(S(=O)(=O)O)ccc2c1N=Nc1c(S(=O)(=O)O)cc2cc(NC(=O)c3ccc(N)cc3)ccc2c1O",
"source_props": {
"bbbp": 0.14,
"hia": 0.68,
"mutagenicity": 0.59,
"qed": 0.04
}
}
},
{
"instruction": "Modify the molecule O=C(CN1CCN(/C(=N\\C[C@@H]2CCCO2)Nc2cccc(C(=O)O)c2)CC1)Nc1ccc(F)cc1 to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CN1CCN(/C(=N\\C[C@@H]2CCCO2)Nc2cccc(C(=O)O)c2)CC1)Nc1ccc(F)cc1",
"source_props": {
"bbbp": 0.13,
"hia": 0.25,
"mutagenicity": 0.47,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule CNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O)NC(=O)OCc1ccccc1 to increase its BBBP value, increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O)NC(=O)OCc1ccccc1",
"source_props": {
"bbbp": 0.34,
"hia": 0.24,
"mutagenicity": 0.63,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1)C(=O)NCCO to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1)C(=O)NCCO",
"source_props": {
"bbbp": 0.16,
"hia": 0.61,
"mutagenicity": 0.41,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1 to increase its BBB permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1",
"source_props": {
"bbbp": 0.29,
"hia": 0.69,
"mutagenicity": 0.48,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule N=C1NC(Nc2ccc(C(=O)O)cc2)=N[C@H](c2coc3ccc(Br)cc3c2=O)N1 to increase its BBBP value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C1NC(Nc2ccc(C(=O)O)cc2)=N[C@H](c2coc3ccc(Br)cc3c2=O)N1",
"source_props": {
"bbbp": 0.16,
"hia": 0.49,
"mutagenicity": 0.57,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule O=C(Nc1ccc(/N=N\\c2ccc(S(=O)(=O)O)cc2)cc1)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1 to increase its blood-brain barrier permeability value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(Nc1ccc(/N=N\\c2ccc(S(=O)(=O)O)cc2)cc1)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1",
"source_props": {
"bbbp": 0.12,
"hia": 0.66,
"mutagenicity": 0.51,
"qed": 0.1
}
}
},
{
"instruction": "Modify the molecule CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O",
"source_props": {
"bbbp": 0.04,
"hia": 0.66,
"mutagenicity": 0.48,
"qed": 0.15
}
}
},
{
"instruction": "Modify the molecule CC(=O)O[C@H](C(=O)NCc1ccco1)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NCc1ccco1 to increase its BBB permeability value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)O[C@H](C(=O)NCc1ccco1)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NCc1ccco1",
"source_props": {
"bbbp": 0.39,
"hia": 0.18,
"mutagenicity": 0.43,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule CCCCCCCCOc1cc(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3)coc2c1 to increase its BBBP value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCCCCCCOc1cc(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3)coc2c1",
"source_props": {
"bbbp": 0.1,
"hia": 0.57,
"mutagenicity": 0.55,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule COC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)C=C(C)[C@H](OC(=N)O)[C@@H](OC)C=CC=C(C)C(=O)NC(=C(O)C1=O)C2=O to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)C=C(C)[C@H](OC(=N)O)[C@@H](OC)C=CC=C(C)C(=O)NC(=C(O)C1=O)C2=O",
"source_props": {
"bbbp": 0.14,
"hia": 0.66,
"mutagenicity": 0.47,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule COC[C@@H]1O[C@H](OC(C)(C)[C@H](O)CC[C@]2(C)C/C(=C3\\CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3O[C@H](C(C)(C)O[C@@H]5O[C@H](COC)[C@H](O)[C@H](O)[C@@H]5NC(C)=O)CC[C@]34C)CC[C@@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O to increase its blood-brain barrier permeability value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COC[C@@H]1O[C@H](OC(C)(C)[C@H](O)CC[C@]2(C)C/C(=C3\\CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3O[C@H](C(C)(C)O[C@@H]5O[C@H](COC)[C@H](O)[C@H](O)[C@@H]5NC(C)=O)CC[C@]34C)CC[C@@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.08,
"hia": 0.25,
"mutagenicity": 0.44,
"qed": 0.11
}
}
},
{
"instruction": "Modify the molecule Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)ccc12 to increase its BBB permeability value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)ccc12",
"source_props": {
"bbbp": 0.34,
"hia": 0.16,
"mutagenicity": 0.65,
"qed": 0.08
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O",
"source_props": {
"bbbp": 0.39,
"hia": 0.62,
"mutagenicity": 0.69,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule C[S@](=O)CC[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1ccc(F)cc1)C(N)=O to increase its BBB permeability value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "C[S@](=O)CC[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1ccc(F)cc1)C(N)=O",
"source_props": {
"bbbp": 0.33,
"hia": 0.66,
"mutagenicity": 0.44,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule NNc1ccc(-c2ccc(NN)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "NNc1ccc(-c2ccc(NN)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1",
"source_props": {
"bbbp": 0.37,
"hia": 0.58,
"mutagenicity": 0.53,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(O)cc3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its BBB permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(O)cc3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"bbbp": 0.38,
"hia": 0.62,
"mutagenicity": 0.63,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule CN(C)C(=S)NN[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)C(=S)NN[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.32,
"hia": 0.22,
"mutagenicity": 0.43,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule C[n+]1c(-c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5cn6ccccc6[n+]5C)cc4)cc3)cc2)cn2ccccc21 to increase its blood-brain barrier permeability value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "C[n+]1c(-c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5cn6ccccc6[n+]5C)cc4)cc3)cc2)cn2ccccc21",
"source_props": {
"bbbp": 0.12,
"hia": 0.47,
"mutagenicity": 0.49,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@]3(O)O[C@@H](CO[C@@H]4OC[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c12 to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@]3(O)O[C@@H](CO[C@@H]4OC[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c12",
"source_props": {
"bbbp": 0.13,
"hia": 0.12,
"mutagenicity": 0.45,
"qed": 0.1
}
}
},
{
"instruction": "Modify the molecule C/C=C1\\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@@H]1CC(=O)OC[C@@H]1[C@H](C)[C@@H](OC(=O)C[C@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)/C2=C\\C)C[C@H]1C(CO)CO to increase its BBBP value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "C/C=C1\\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@@H]1CC(=O)OC[C@@H]1[C@H](C)[C@@H](OC(=O)C[C@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)/C2=C\\C)C[C@H]1C(CO)CO",
"source_props": {
"bbbp": 0.29,
"hia": 0.18,
"mutagenicity": 0.41,
"qed": 0.04
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H]1CCC(=O)N1)C(=O)OC to increase its BBBP value, increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H]1CCC(=O)N1)C(=O)OC",
"source_props": {
"bbbp": 0.12,
"hia": 0.54,
"mutagenicity": 0.52,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule C/C=C1/[C@H](CC(=O)O[C@@H]2C[C@H](C(CO)CO)[C@H](COC(=O)C[C@H]3C(C(=O)OC)=CO[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)/C3=C\\C)[C@@H]2C)C(C(=O)OC)=CO[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "C/C=C1/[C@H](CC(=O)O[C@@H]2C[C@H](C(CO)CO)[C@H](COC(=O)C[C@H]3C(C(=O)OC)=CO[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)/C3=C\\C)[C@@H]2C)C(C(=O)OC)=CO[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.25,
"hia": 0.17,
"mutagenicity": 0.45,
"qed": 0.04
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CN=[N+]=[N-])[C@H](N=[N+]=[N-])[C@@H]1NC(=O)c1ccccc1 to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CN=[N+]=[N-])[C@H](N=[N+]=[N-])[C@@H]1NC(=O)c1ccccc1",
"source_props": {
"bbbp": 0.38,
"hia": 0.41,
"mutagenicity": 0.98,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule N=C1NC(=O)C(Br)(Cc2ccc(C(=O)O)cc2)C(=O)N1 to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C1NC(=O)C(Br)(Cc2ccc(C(=O)O)cc2)C(=O)N1",
"source_props": {
"bbbp": 0.21,
"hia": 0.32,
"mutagenicity": 0.82,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1 to increase its blood-brain barrier permeability value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1",
"source_props": {
"bbbp": 0.07,
"hia": 0.09,
"mutagenicity": 0.5,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O to increase its BBB permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.07,
"hia": 0.5,
"mutagenicity": 0.45,
"qed": 0.12
}
}
},
{
"instruction": "Modify the molecule COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O",
"source_props": {
"bbbp": 0.07,
"hia": 0.43,
"mutagenicity": 0.45,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O",
"source_props": {
"bbbp": 0.19,
"hia": 0.02,
"mutagenicity": 0.45,
"qed": 0.06
}
}
},
{
"instruction": "Modify the molecule CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C=O)CC(=O)O to increase its BBB permeability value, increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C=O)CC(=O)O",
"source_props": {
"bbbp": 0.14,
"hia": 0.01,
"mutagenicity": 0.59,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule C[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@H]4O[C@@H](CO[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@H]4O[C@@H](CO[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.06,
"hia": 0.05,
"mutagenicity": 0.49,
"qed": 0.11
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@H](OC[C@@H]2O[C@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@H](OC[C@@H]2O[C@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.05,
"hia": 0.08,
"mutagenicity": 0.41,
"qed": 0.08
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c(=O)c2nc(Br)n([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1 to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c(=O)c2nc(Br)n([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1",
"source_props": {
"bbbp": 0.35,
"hia": 0.45,
"mutagenicity": 0.58,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule CC[N+](C)(CC)C[C@H]1C[C@@H](C)OC1=O to increase its blood-brain barrier permeability value, increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[N+](C)(CC)C[C@H]1C[C@@H](C)OC1=O",
"source_props": {
"bbbp": 0.23,
"hia": 0.01,
"mutagenicity": 0.48,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CC(=O)Nc1ccc(N=Nc2ccc([N+](=O)Nc3ccc(NC(C)=O)cc3)cc2)cc1 to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)Nc1ccc(N=Nc2ccc([N+](=O)Nc3ccc(NC(C)=O)cc3)cc2)cc1",
"source_props": {
"bbbp": 0.18,
"hia": 0.58,
"mutagenicity": 0.81,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 to increase its BBB permeability value, increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12",
"source_props": {
"bbbp": 0.07,
"hia": 0.23,
"mutagenicity": 0.61,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)CO)C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CC(C)C)C(N)=O to increase its BBB permeability value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)CO)C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CC(C)C)C(N)=O",
"source_props": {
"bbbp": 0.05,
"hia": 0.07,
"mutagenicity": 0.46,
"qed": 0.03
}
}
},
{
"instruction": "Modify the molecule COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 to increase its BBB permeability value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c(-c3ccc(O)cc3)coc2c1",
"source_props": {
"bbbp": 0.08,
"hia": 0.42,
"mutagenicity": 0.6,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1 to increase its BBB permeability value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1",
"source_props": {
"bbbp": 0.06,
"hia": 0.14,
"mutagenicity": 0.45,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule O=C1C(Cl)=C(N[C@H]2[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]2O)C(=O)C(Cl)=C1N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1C(Cl)=C(N[C@H]2[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]2O)C(=O)C(Cl)=C1N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.14,
"hia": 0.04,
"mutagenicity": 0.46,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21 to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21",
"source_props": {
"bbbp": 0.11,
"hia": 0.52,
"mutagenicity": 0.42,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CCCCOc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NCCC(=O)O)cc1 to increase its BBBP value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCCOc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NCCC(=O)O)cc1",
"source_props": {
"bbbp": 0.3,
"hia": 0.61,
"mutagenicity": 0.64,
"qed": 0.19
}
}
},
{
"instruction": "Modify the molecule Cc1ccc(C(=O)O)cc1NC(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc(C(=O)O)cc1NC(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1",
"source_props": {
"bbbp": 0.17,
"hia": 0.68,
"mutagenicity": 0.73,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3c2=O)cc1 to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3c2=O)cc1",
"source_props": {
"bbbp": 0.04,
"hia": 0.11,
"mutagenicity": 0.52,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C=O)CC(=O)O to increase its BBBP value, increase its human intestinal adsorption ability value, decrease its mutagenicity value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C=O)CC(=O)O",
"source_props": {
"bbbp": 0.19,
"hia": 0.05,
"mutagenicity": 0.43,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c(=O)c2nc(Br)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c(=O)c2nc(Br)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"source_props": {
"bbbp": 0.3,
"hia": 0.44,
"mutagenicity": 0.52,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule C[N+](C)(CCCNC(=O)C1=CN(Cc2ccccc2)/C(=C/N=O)C=C1)Cc1ccccc1 to increase its blood-brain barrier permeability value, increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "C[N+](C)(CCCNC(=O)C1=CN(Cc2ccccc2)/C(=C/N=O)C=C1)Cc1ccccc1",
"source_props": {
"bbbp": 0.17,
"hia": 0.07,
"mutagenicity": 0.57,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1O[C@H](n2nc(SCc3cn([C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(=O)nc3O)c(=O)nc2O)[C@H](OC(C)=O)[C@H]1OC(C)=O to increase its blood-brain barrier permeability value, increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1O[C@H](n2nc(SCc3cn([C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(=O)nc3O)c(=O)nc2O)[C@H](OC(C)=O)[C@H]1OC(C)=O",
"source_props": {
"bbbp": 0.37,
"hia": 0.16,
"mutagenicity": 0.44,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule N=C(N)NCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O to increase its BBBP value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C(N)NCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O",
"source_props": {
"bbbp": 0.19,
"hia": 0.01,
"mutagenicity": 0.48,
"qed": 0.08
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O to increase its BBB permeability value, increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O",
"source_props": {
"bbbp": 0.1,
"hia": 0.02,
"mutagenicity": 0.51,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O",
"source_props": {
"bbbp": 0.05,
"hia": 0.31,
"mutagenicity": 0.7,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccccc4O)oc4cc(O)cc(O)c4c3=O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccccc4O)oc4cc(O)cc(O)c4c3=O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.1,
"hia": 0.13,
"mutagenicity": 0.54,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N/C(CO)=C(/[O])OC to increase its blood-brain barrier permeability value, increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N/C(CO)=C(/[O])OC",
"source_props": {
"bbbp": 0.08,
"hia": 0.6,
"mutagenicity": 0.5,
"qed": 0.07
}
}
},
{
"instruction": "Modify the molecule O=C1c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21 to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21",
"source_props": {
"bbbp": 0.1,
"hia": 0.37,
"mutagenicity": 0.76,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CCc2ccccc2)CCCNC1=O to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CCc2ccccc2)CCCNC1=O",
"source_props": {
"bbbp": 0.18,
"hia": 0.65,
"mutagenicity": 0.49,
"qed": 0.07
}
}
},
{
"instruction": "Modify the molecule O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c12 to increase its BBBP value, increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c12",
"source_props": {
"bbbp": 0.07,
"hia": 0.38,
"mutagenicity": 0.59,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 to increase its BBB permeability value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12",
"source_props": {
"bbbp": 0.05,
"hia": 0.2,
"mutagenicity": 0.57,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule Cc1ccc(F)cc1C(=O)N[C@@H]1C[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@@H]3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1 to increase its BBBP value, increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc(F)cc1C(=O)N[C@@H]1C[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@@H]3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1",
"source_props": {
"bbbp": 0.17,
"hia": 0.62,
"mutagenicity": 0.41,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O",
"source_props": {
"bbbp": 0.23,
"hia": 0.08,
"mutagenicity": 0.51,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule O=C(CN1CCCN([C@H]2COC[C@@H]2O)CC1)Nc1cccc(C(=O)O)c1 to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CN1CCCN([C@H]2COC[C@@H]2O)CC1)Nc1cccc(C(=O)O)c1",
"source_props": {
"bbbp": 0.29,
"hia": 0.28,
"mutagenicity": 0.42,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2c(CN3CCCCC3)c(O)c(CN3CCCCC3)c(O)c12 to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2c(CN3CCCCC3)c(O)c(CN3CCCCC3)c(O)c12",
"source_props": {
"bbbp": 0.26,
"hia": 0.13,
"mutagenicity": 0.5,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule O=C(O)c1cc(O)c2c(c1)C(=O)c1c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c1C2=O to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)c1cc(O)c2c(c1)C(=O)c1c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c1C2=O",
"source_props": {
"bbbp": 0.04,
"hia": 0.23,
"mutagenicity": 0.77,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C=O)CC(=O)O to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C=O)CC(=O)O",
"source_props": {
"bbbp": 0.13,
"hia": 0.01,
"mutagenicity": 0.58,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule CC1(C)CNCCNCCNCCNC1 to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)CNCCNCCNCCNC1",
"source_props": {
"bbbp": 0.3,
"hia": 0.42,
"mutagenicity": 0.47,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(/C=C/c4ccc(NC(=O)c5ccc(N)cc5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)cc2)cc1 to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(/C=C/c4ccc(NC(=O)c5ccc(N)cc5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)cc2)cc1",
"source_props": {
"bbbp": 0.26,
"hia": 0.3,
"mutagenicity": 0.49,
"qed": 0.06
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@]1(Oc2ccc([N+](=O)[O-])cc2)C[C@H](O)[C@H](NC(C)=O)[C@H]([C@@H](O)[C@H](O)CO)O1 to increase its blood-brain barrier permeability value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@]1(Oc2ccc([N+](=O)[O-])cc2)C[C@H](O)[C@H](NC(C)=O)[C@H]([C@@H](O)[C@H](O)CO)O1",
"source_props": {
"bbbp": 0.17,
"hia": 0.61,
"mutagenicity": 0.78,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N\\Nc2ccccc2)=N\\Nc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N\\Nc2ccccc2)=N\\Nc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.17,
"hia": 0.19,
"mutagenicity": 0.47,
"qed": 0.12
}
}
},
{
"instruction": "Modify the molecule CS[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@@H](O)[C@@H]1O to increase its BBB permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CS[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.36,
"hia": 0.68,
"mutagenicity": 0.41,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule O=C(/C=C/c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@@](O)(CO)[C@H]2O)cc1)c1ccc(O)cc1O to increase its BBBP value, increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(/C=C/c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@@](O)(CO)[C@H]2O)cc1)c1ccc(O)cc1O",
"source_props": {
"bbbp": 0.09,
"hia": 0.15,
"mutagenicity": 0.58,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@](O)(CO)[C@H]3O)cc(O)c12 to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@](O)(CO)[C@H]3O)cc(O)c12",
"source_props": {
"bbbp": 0.09,
"hia": 0.14,
"mutagenicity": 0.63,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)c([C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c(O)c12 to increase its blood-brain barrier permeability value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)c([C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c(O)c12",
"source_props": {
"bbbp": 0.05,
"hia": 0.1,
"mutagenicity": 0.41,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule Cc1c[n+](CCCC[C@H](N)C(=O)O)cn1CCCC[C@H](N)C(=O)O to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1c[n+](CCCC[C@H](N)C(=O)O)cn1CCCC[C@H](N)C(=O)O",
"source_props": {
"bbbp": 0.11,
"hia": 0.03,
"mutagenicity": 0.43,
"qed": 0.32
}
}
},
{
"instruction": "Modify the molecule O=c1c(-c2ccc(O)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(-c2ccc(O)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12",
"source_props": {
"bbbp": 0.06,
"hia": 0.05,
"mutagenicity": 0.53,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule O=C(O)c1cc2ccccc2c(/N=N\\c2ccc(/C=C\\c3ccc(/N=N/c4c(O)c(C(=O)O)cc5ccccc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1O to increase its BBB permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)c1cc2ccccc2c(/N=N\\c2ccc(/C=C\\c3ccc(/N=N/c4c(O)c(C(=O)O)cc5ccccc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1O",
"source_props": {
"bbbp": 0.14,
"hia": 0.65,
"mutagenicity": 0.52,
"qed": 0.04
}
}
},
{
"instruction": "Modify the molecule CCC/C=C\\C=C/CCc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1C(=O)OC to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CCC/C=C\\C=C/CCc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1C(=O)OC",
"source_props": {
"bbbp": 0.15,
"hia": 0.69,
"mutagenicity": 0.47,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c(O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c(O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.19,
"hia": 0.56,
"mutagenicity": 0.6,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@@H]1O to increase its BBBP value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.27,
"hia": 0.57,
"mutagenicity": 0.54,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule Cc1nc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cs1 to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cs1",
"source_props": {
"bbbp": 0.16,
"hia": 0.61,
"mutagenicity": 0.54,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CCCCOc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](C)C(=O)O)cc1 to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCCOc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](C)C(=O)O)cc1",
"source_props": {
"bbbp": 0.22,
"hia": 0.52,
"mutagenicity": 0.63,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1 to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1",
"source_props": {
"bbbp": 0.07,
"hia": 0.17,
"mutagenicity": 0.44,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O",
"source_props": {
"bbbp": 0.3,
"hia": 0.11,
"mutagenicity": 0.44,
"qed": 0.15
}
}
},
{
"instruction": "Modify the molecule COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\\COC(=O)/C=C/c2ccccc2)[C@H]1CC(=O)OCCc1ccc(O)cc1 to increase its BBB permeability value, increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\\COC(=O)/C=C/c2ccccc2)[C@H]1CC(=O)OCCc1ccc(O)cc1",
"source_props": {
"bbbp": 0.15,
"hia": 0.65,
"mutagenicity": 0.58,
"qed": 0.09
}
}
},
{
"instruction": "Modify the molecule CC(=O)N(O)CCC[C@@H]1NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](CCCN(O)C(C)=O)NC1=O to increase its blood-brain barrier permeability value, increase its intestinal adsorption value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N(O)CCC[C@@H]1NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](CCCN(O)C(C)=O)NC1=O",
"source_props": {
"bbbp": 0.08,
"hia": 0.05,
"mutagenicity": 0.66,
"qed": 0.07
}
}
},
{
"instruction": "Modify the molecule O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c21 to increase its BBBP value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c21",
"source_props": {
"bbbp": 0.07,
"hia": 0.32,
"mutagenicity": 0.56,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CN=[N+]=[N-])[C@H](N=[N+]=[N-])[C@@H]1NC(=O)c1ccccc1 to increase its BBB permeability value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CN=[N+]=[N-])[C@H](N=[N+]=[N-])[C@@H]1NC(=O)c1ccccc1",
"source_props": {
"bbbp": 0.38,
"hia": 0.43,
"mutagenicity": 0.98,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule O=C1C(Cl)=C(N[C@H]2[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]2O)C(=O)C(Cl)=C1N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O to increase its BBB permeability value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1C(Cl)=C(N[C@H]2[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]2O)C(=O)C(Cl)=C1N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.15,
"hia": 0.05,
"mutagenicity": 0.44,
"qed": 0.14
}
}
},
{
"instruction": "Modify the molecule C[C@H](O)Nc1nnc(N[C@H](C)O)nn1 to increase its BBB permeability value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](O)Nc1nnc(N[C@H](C)O)nn1",
"source_props": {
"bbbp": 0.29,
"hia": 0.59,
"mutagenicity": 0.42,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule O=C(Nc1ccc(C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1ccc([N+](=O)[O-])cc1 to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(Nc1ccc(C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1ccc([N+](=O)[O-])cc1",
"source_props": {
"bbbp": 0.19,
"hia": 0.53,
"mutagenicity": 0.65,
"qed": 0.29
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.06,
"hia": 0.07,
"mutagenicity": 0.52,
"qed": 0.16
}
}
},
{
"instruction": "Modify the molecule O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12 to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12",
"source_props": {
"bbbp": 0.09,
"hia": 0.29,
"mutagenicity": 0.67,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C=O)CCCNC(=N)N to increase its BBB permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C=O)CCCNC(=N)N",
"source_props": {
"bbbp": 0.11,
"hia": 0.04,
"mutagenicity": 0.81,
"qed": 0.1
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]cnc2c1nc(N1CCN(CCO)CC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O to increase its blood-brain barrier permeability value, increase its human intestinal adsorption ability value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]cnc2c1nc(N1CCN(CCO)CC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O",
"source_props": {
"bbbp": 0.28,
"hia": 0.43,
"mutagenicity": 0.58,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule N[C@@H](CCC(=O)N[C@H](CSCC(=O)c1ccc(O)cc1)C(=O)NCC(=O)O)C(=O)O to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "N[C@@H](CCC(=O)N[C@H](CSCC(=O)c1ccc(O)cc1)C(=O)NCC(=O)O)C(=O)O",
"source_props": {
"bbbp": 0.2,
"hia": 0.27,
"mutagenicity": 0.44,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule COc1c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 to increase its blood-brain barrier permeability value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2",
"source_props": {
"bbbp": 0.14,
"hia": 0.45,
"mutagenicity": 0.57,
"qed": 0.32
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1[C@H](Oc2cc3sc(=O)oc3c3ccccc23)O[C@H](CO)[C@@H](O)[C@@H]1O to increase its BBB permeability value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1[C@H](Oc2cc3sc(=O)oc3c3ccccc23)O[C@H](CO)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.28,
"hia": 0.57,
"mutagenicity": 0.42,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule Nc1cc(S(=O)(=O)O)ccc1NNc1ccc(S(=O)(=O)O)cc1N to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1cc(S(=O)(=O)O)ccc1NNc1ccc(S(=O)(=O)O)cc1N",
"source_props": {
"bbbp": 0.29,
"hia": 0.31,
"mutagenicity": 0.5,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@H](O)[C@@H]1O)C(C)C to increase its BBB permeability value, increase its human intestinal adsorption ability value, decrease its probability to induce genetic alterations value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@H](O)[C@@H]1O)C(C)C",
"source_props": {
"bbbp": 0.08,
"hia": 0.58,
"mutagenicity": 0.52,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule C/C(=N/NC(=N)N)c1ccc(Oc2ccc(/C(C)=N\\NC(=N)N)cc2)cc1 to increase its blood-brain barrier permeability value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "C/C(=N/NC(=N)N)c1ccc(Oc2ccc(/C(C)=N\\NC(=N)N)cc2)cc1",
"source_props": {
"bbbp": 0.15,
"hia": 0.59,
"mutagenicity": 0.78,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule COc1cc(/N=N/c2ccc(/N=N\\c3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)c(C)c2)c(C)cc1NC(=O)c1ccc(NC(=O)c2ccc(N)cc2)cc1 to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(/N=N/c2ccc(/N=N\\c3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)c(C)c2)c(C)cc1NC(=O)c1ccc(NC(=O)c2ccc(N)cc2)cc1",
"source_props": {
"bbbp": 0.12,
"hia": 0.68,
"mutagenicity": 0.5,
"qed": 0.05
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1O[C@H](n2c(=O)[nH]c3c2c(=O)[nH]c(=O)n3[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to increase its blood-brain barrier permeability value, increase its intestinal adsorption value, decrease its mutagenicity value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1O[C@H](n2c(=O)[nH]c3c2c(=O)[nH]c(=O)n3[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"bbbp": 0.37,
"hia": 0.09,
"mutagenicity": 0.58,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule COc1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]3O)c(=O)c2c(O)c1OC to increase its BBBP value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]3O)c(=O)c2c(O)c1OC",
"source_props": {
"bbbp": 0.05,
"hia": 0.43,
"mutagenicity": 0.53,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@H](O)[C@@H]1O to increase its BBB permeability value, increase its probability to be absorbed in the intestine value, decrease its mutagenicity predicted by Ames test value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.09,
"hia": 0.3,
"mutagenicity": 0.57,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule CNC(=S)NN[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O to increase its blood-brain barrier permeability value, increase its intestinal adsorption value, decrease its mutagenicity predicted by Ames test value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "bbbp+hia+mutagenicity+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC(=S)NN[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O",
"source_props": {
"bbbp": 0.21,
"hia": 0.09,
"mutagenicity": 0.41,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule C=C(C)C[C@H](C)C(=O)NCCCn1cnc2c(N)ncnc21 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C(C)C[C@H](C)C(=O)NCCCn1cnc2c(N)ncnc21",
"source_props": {
"mutagenicity": 0.8,
"plogp": -0.53,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CC[C@H]([N+](=O)[O-])[S@](=O)O to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H]([N+](=O)[O-])[S@](=O)O",
"source_props": {
"mutagenicity": 0.61,
"plogp": -3.28,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule O=C(CC[C@@H]1NC(=O)NC1=O)NCc1nncn1C1CCCCC1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CC[C@@H]1NC(=O)NC1=O)NCc1nncn1C1CCCCC1",
"source_props": {
"mutagenicity": 0.56,
"plogp": -1.35,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule Cn1cc([N+](=O)[O-])c(C(=O)N2CCN3CCC[C@@H]3C2)n1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1cc([N+](=O)[O-])c(C(=O)N2CCN3CCC[C@@H]3C2)n1",
"source_props": {
"mutagenicity": 0.87,
"plogp": -1.18,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule CCCn1cnnc1CNC(=O)C[C@H]1C(=O)NCCN1CC=C(C)C to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCn1cnnc1CNC(=O)C[C@H]1C(=O)NCCN1CC=C(C)C",
"source_props": {
"mutagenicity": 0.56,
"plogp": -1.52,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule Nc1ccn([C@H]2CC[C@H](CO)O2)c(=O)n1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ccn([C@H]2CC[C@H](CO)O2)c(=O)n1",
"source_props": {
"mutagenicity": 0.87,
"plogp": -2.33,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule Cc1nnnn1-c1cccc(NC(=O)C(=O)NCCCN2CCOCC2)c1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nnnn1-c1cccc(NC(=O)C(=O)NCCCN2CCOCC2)c1",
"source_props": {
"mutagenicity": 0.63,
"plogp": -0.84,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule O=C(Nc1ccc(I)cn1)[C@@H]1C[C@@H]1[N+](=O)[O-] to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(Nc1ccc(I)cn1)[C@@H]1C[C@@H]1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.77,
"plogp": -1.12,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)c1c(NC(=O)[C@@H]2CCCO2)sc2c1CCCCC2 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)c1c(NC(=O)[C@@H]2CCCO2)sc2c1CCCCC2",
"source_props": {
"mutagenicity": 0.6,
"plogp": -2.33,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule [O-][n+]1onc2cc(Cl)c3nonc3c21 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "[O-][n+]1onc2cc(Cl)c3nonc3c21",
"source_props": {
"mutagenicity": 0.98,
"plogp": -1.78,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule O=C(O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O",
"source_props": {
"mutagenicity": 0.74,
"plogp": -0.56,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O",
"source_props": {
"mutagenicity": 0.69,
"plogp": -3.55,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule C[C@]1(F)CCNC1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]1(F)CCNC1",
"source_props": {
"mutagenicity": 0.77,
"plogp": -2.22,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@H](n2cnc3c(SCc4ccccc4)nc(F)nc32)[C@H](O)[C@@H]1O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@H](n2cnc3c(SCc4ccccc4)nc(F)nc32)[C@H](O)[C@@H]1O",
"source_props": {
"mutagenicity": 0.62,
"plogp": -1.68,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule C[C@H]1CO[C@H](C)O1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1CO[C@H](C)O1",
"source_props": {
"mutagenicity": 1.0,
"plogp": -1.9,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"mutagenicity": 0.6,
"plogp": -1.62,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CC(=O)CCC(=O)O[C@@H]1[C@H](NOC(C)=O)[C@H](Sc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)CCC(=O)O[C@@H]1[C@H](NOC(C)=O)[C@H](Sc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21",
"source_props": {
"mutagenicity": 0.74,
"plogp": -0.76,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule CCS(=O)(=O)NC[C@H](C)NCCc1nc(C2CC2)no1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCS(=O)(=O)NC[C@H](C)NCCc1nc(C2CC2)no1",
"source_props": {
"mutagenicity": 0.61,
"plogp": -1.46,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3ccc4nc(CC(C)C)[nH]c4c3)c(=O)cc1[C@H](NC(C)=O)CC2 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3ccc4nc(CC(C)C)[nH]c4c3)c(=O)cc1[C@H](NC(C)=O)CC2",
"source_props": {
"mutagenicity": 0.59,
"plogp": -2.16,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule CCn1c(N)nc2cc(C(=O)NCc3nc(-c4cnccn4)n[nH]3)cnc21 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCn1c(N)nc2cc(C(=O)NCc3nc(-c4cnccn4)n[nH]3)cnc21",
"source_props": {
"mutagenicity": 0.56,
"plogp": -0.9,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@]1(N)CC1(C)C to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@]1(N)CC1(C)C",
"source_props": {
"mutagenicity": 0.64,
"plogp": -1.75,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule CNCC/C(N)=N/O to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNCC/C(N)=N/O",
"source_props": {
"mutagenicity": 0.71,
"plogp": -1.63,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)[C@@H](C)NC(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)[C@@H](C)NC(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"mutagenicity": 0.7,
"plogp": -2.3,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule COCCN1C(=O)/C(=C(\\C)NCC(C)(C)N2CCOCC2)C(=O)NC1=S to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCN1C(=O)/C(=C(\\C)NCC(C)(C)N2CCOCC2)C(=O)NC1=S",
"source_props": {
"mutagenicity": 0.59,
"plogp": -1.52,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule O=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCCC1)c1cccs1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCCC1)c1cccs1",
"source_props": {
"mutagenicity": 0.56,
"plogp": -1.56,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CCN(CC)CCNC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCC1)N(CC)C2=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(CC)CCNC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCC1)N(CC)C2=O",
"source_props": {
"mutagenicity": 0.6,
"plogp": -0.89,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule C=CCc1ccccc1OC[C@H](O)CN1C(=O)[C@@H]2CCCN2C1=O to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCc1ccccc1OC[C@H](O)CN1C(=O)[C@@H]2CCCN2C1=O",
"source_props": {
"mutagenicity": 0.62,
"plogp": -0.59,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1ccccc1N1C(=S)N[C@H]2CS(=O)(=O)C[C@H]21 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1ccccc1N1C(=S)N[C@H]2CS(=O)(=O)C[C@H]21",
"source_props": {
"mutagenicity": 0.55,
"plogp": -1.84,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule CC(C)COCCCNS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)COCCCNS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1",
"source_props": {
"mutagenicity": 0.98,
"plogp": -1.07,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule C=COCCN1c2ccc(O)cc2[C@@H](C(C)=O)[C@H]1C to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=COCCN1c2ccc(O)cc2[C@@H](C(C)=O)[C@H]1C",
"source_props": {
"mutagenicity": 0.61,
"plogp": -0.64,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule NC(=O)[C@H]1CSCN1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(=O)[C@H]1CSCN1",
"source_props": {
"mutagenicity": 0.81,
"plogp": -2.97,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule CCOc1ccc([N+](=O)[O-])cc1[C@H]1N=c2ccccc2=C2C(=O)N=C(SC)NN21 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1ccc([N+](=O)[O-])cc1[C@H]1N=c2ccccc2=C2C(=O)N=C(SC)NN21",
"source_props": {
"mutagenicity": 0.66,
"plogp": -1.02,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule [O-][n+]1onc2c3nc[nH]c3c3c(no[n+]3[O-])c21 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "[O-][n+]1onc2c3nc[nH]c3c3c(no[n+]3[O-])c21",
"source_props": {
"mutagenicity": 0.99,
"plogp": -3.57,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N[C@@H]1CS(=O)(=O)C[C@@H]1O to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N[C@@H]1CS(=O)(=O)C[C@@H]1O",
"source_props": {
"mutagenicity": 0.59,
"plogp": -1.43,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@H]12 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@H]12",
"source_props": {
"mutagenicity": 0.52,
"plogp": -1.1,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule C[C@H]1[C@@H](C)N(c2ncc([N+](=O)[O-])cc2Br)CC[S@@]1=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1[C@@H](C)N(c2ncc([N+](=O)[O-])cc2Br)CC[S@@]1=O",
"source_props": {
"mutagenicity": 0.89,
"plogp": -1.51,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CN(C)c1cc[n+](-c2nc(NC(=O)C(F)(F)F)nc3c2ncn3[C@H]2C[C@H](O)[C@H](CO)O2)cc1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)c1cc[n+](-c2nc(NC(=O)C(F)(F)F)nc3c2ncn3[C@H]2C[C@H](O)[C@H](CO)O2)cc1",
"source_props": {
"mutagenicity": 0.81,
"plogp": -2.72,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule O=C(O)CCN1C(=O)NC(=O)C(Br)(Br)[C@@H]1O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)CCN1C(=O)NC(=O)C(Br)(Br)[C@@H]1O",
"source_props": {
"mutagenicity": 0.73,
"plogp": -2.45,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)N[C@@H]1CCS(=O)(=O)C1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)N[C@@H]1CCS(=O)(=O)C1",
"source_props": {
"mutagenicity": 0.63,
"plogp": -1.41,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule CNc1nc(N)c([N+](=O)[O-])c(NC)n1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNc1nc(N)c([N+](=O)[O-])c(NC)n1",
"source_props": {
"mutagenicity": 0.87,
"plogp": -1.12,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule NC(=O)c1c(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc2c1CCCCC2 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(=O)c1c(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc2c1CCCCC2",
"source_props": {
"mutagenicity": 0.69,
"plogp": -1.23,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule CC(C)(F)c1cc(N)on1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)(F)c1cc(N)on1",
"source_props": {
"mutagenicity": 0.66,
"plogp": -0.69,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule O=C(COc1ccc([S@](=O)C(F)(F)F)cc1[N+](=O)[O-])N[C@H]1CCS(=O)(=O)C1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(COc1ccc([S@](=O)C(F)(F)F)cc1[N+](=O)[O-])N[C@H]1CCS(=O)(=O)C1",
"source_props": {
"mutagenicity": 0.83,
"plogp": -1.5,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule C=CCN1CCN(C(=O)[C@H]2CCCO2)CC1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCN1CCN(C(=O)[C@H]2CCCO2)CC1",
"source_props": {
"mutagenicity": 0.73,
"plogp": -0.76,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule Cc1nnc([N+](=O)[O-])s1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nnc([N+](=O)[O-])s1",
"source_props": {
"mutagenicity": 0.98,
"plogp": -1.15,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule CCN1CCC[C@@H]1CNC(=O)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN1CCC[C@@H]1CNC(=O)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C",
"source_props": {
"mutagenicity": 0.61,
"plogp": -3.36,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule CN(C(=O)c1cccc(OCCN)c1)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C(=O)c1cccc(OCCN)c1)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1",
"source_props": {
"mutagenicity": 0.51,
"plogp": -2.53,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1/C(=N/O)c1nonc1N to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1/C(=N/O)c1nonc1N",
"source_props": {
"mutagenicity": 0.53,
"plogp": -0.85,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule O=C(CC[C@@H]1NC(=O)NC1=O)NCCCOC1CCCCC1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CC[C@@H]1NC(=O)NC1=O)NCCCOC1CCCCC1",
"source_props": {
"mutagenicity": 0.66,
"plogp": -0.74,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule CCN(CCn1cccn1)C(=O)[C@H](c1ccccc1)n1cnnn1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(CCn1cccn1)C(=O)[C@H](c1ccccc1)n1cnnn1",
"source_props": {
"mutagenicity": 0.63,
"plogp": -0.87,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule Cc1cnc(S[C@@H]2CCO[C@@H]2C)c([N+](=O)[O-])c1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cnc(S[C@@H]2CCO[C@@H]2C)c([N+](=O)[O-])c1",
"source_props": {
"mutagenicity": 0.85,
"plogp": -0.66,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule COc1cccc2c1Oc1cc([N+](=O)[O-])cc(N(C)C(C)=O)c1C=C2 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cccc2c1Oc1cc([N+](=O)[O-])cc(N(C)C(C)=O)c1C=C2",
"source_props": {
"mutagenicity": 0.94,
"plogp": -2.22,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule COC(=O)c1ccccc1N1C(=O)[C@H]2C(c3ccc([N+](=O)[O-])cc3)=NO[C@H]2C1=O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)c1ccccc1N1C(=O)[C@H]2C(c3ccc([N+](=O)[O-])cc3)=NO[C@H]2C1=O",
"source_props": {
"mutagenicity": 0.58,
"plogp": -0.58,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule C[C@@H](Cn1cc([N+](=O)[O-])cn1)C(=O)Nc1ccc(N2CCOCC2)c2nonc12 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](Cn1cc([N+](=O)[O-])cn1)C(=O)Nc1ccc(N2CCOCC2)c2nonc12",
"source_props": {
"mutagenicity": 0.86,
"plogp": -0.73,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule CCCCn1c(C)c2c(c1C)C=CC(=C/C=C/c1ccc3ccccc3[n+]1C)C=C2 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCCn1c(C)c2c(c1C)C=CC(=C/C=C/c1ccc3ccccc3[n+]1C)C=C2",
"source_props": {
"mutagenicity": 0.63,
"plogp": -0.85,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1CN(S(C)(=O)=O)C(C)(C)CO1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1CN(S(C)(=O)=O)C(C)(C)CO1",
"source_props": {
"mutagenicity": 0.8,
"plogp": -1.8,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule CC1=CC2=Nc3cc(C)c(C)cc3N=C3C=C(C)C1CC23 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1=CC2=Nc3cc(C)c(C)cc3N=C3C=C(C)C1CC23",
"source_props": {
"mutagenicity": 0.58,
"plogp": -3.12,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule C[C@@H](O)c1nnnn1C to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](O)c1nnnn1C",
"source_props": {
"mutagenicity": 0.9,
"plogp": -2.24,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule CC[C@@H]1C[C@H](OC)CN1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@@H]1C[C@H](OC)CN1",
"source_props": {
"mutagenicity": 0.58,
"plogp": -1.57,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)NC(=O)[C@H]12 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)NC(=O)[C@H]12",
"source_props": {
"mutagenicity": 0.6,
"plogp": -1.8,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule Nc1ccc([C@H]2OCOC[C@@H]2O)cc1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ccc([C@H]2OCOC[C@@H]2O)cc1",
"source_props": {
"mutagenicity": 0.77,
"plogp": -1.46,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1C[C@H](c2nnc(CNCc3ccc4nonc4c3)n2C)C1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1C[C@H](c2nnc(CNCc3ccc4nonc4c3)n2C)C1",
"source_props": {
"mutagenicity": 0.75,
"plogp": -0.52,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule CC(C)=C[C@@H]1[C@@H](C(=O)NN2C(=O)NC3(CCCCC3)C2=O)C1(C)C to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)=C[C@@H]1[C@@H](C(=O)NN2C(=O)NC3(CCCCC3)C2=O)C1(C)C",
"source_props": {
"mutagenicity": 0.55,
"plogp": -1.0,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule CCOC(OCC)[C@@](CO)(OCc1ccc(OC)cc1)[C@H](O)[C@H]1COC(C)(C)O1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(OCC)[C@@](CO)(OCc1ccc(OC)cc1)[C@H](O)[C@H]1COC(C)(C)O1",
"source_props": {
"mutagenicity": 0.57,
"plogp": -1.43,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule COCc1noc(CCNC(=O)[C@H](c2ccccc2)n2cnnn2)n1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCc1noc(CCNC(=O)[C@H](c2ccccc2)n2cnnn2)n1",
"source_props": {
"mutagenicity": 0.69,
"plogp": -1.42,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule CN(C)/C=N\\S(=O)(=O)c1c([N+](=O)[O-])ncn1C to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)/C=N\\S(=O)(=O)c1c([N+](=O)[O-])ncn1C",
"source_props": {
"mutagenicity": 0.83,
"plogp": -2.18,
"qed": 0.32
}
}
},
{
"instruction": "Modify the molecule CC[C@H](NC(=O)OC(C)(C)C)/C(N)=N/O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](NC(=O)OC(C)(C)C)/C(N)=N/O",
"source_props": {
"mutagenicity": 0.72,
"plogp": -0.54,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule CN(C)c1nc2n[nH]cc2c(=S)[nH]1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)c1nc2n[nH]cc2c(=S)[nH]1",
"source_props": {
"mutagenicity": 0.66,
"plogp": -1.7,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule CCOc1ccc(C(=O)N2CCN=Cc3cc([N+](=O)[O-])ccc32)cc1Br to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1ccc(C(=O)N2CCN=Cc3cc([N+](=O)[O-])ccc32)cc1Br",
"source_props": {
"mutagenicity": 0.54,
"plogp": -1.86,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@]3(CO)O2)c([N+](=O)[O-])c1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@]3(CO)O2)c([N+](=O)[O-])c1",
"source_props": {
"mutagenicity": 0.7,
"plogp": -2.94,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule N/N=C1\\C[C@@H]2CC[C@@]1(C(=O)O)C2 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N/N=C1\\C[C@@H]2CC[C@@]1(C(=O)O)C2",
"source_props": {
"mutagenicity": 0.57,
"plogp": -3.51,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@H]1CCC[C@@]12NC(=O)NC2=O to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@H]1CCC[C@@]12NC(=O)NC2=O",
"source_props": {
"mutagenicity": 0.54,
"plogp": -1.82,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule C=C(C)CC1(F)CNC1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C(C)CC1(F)CNC1",
"source_props": {
"mutagenicity": 0.64,
"plogp": -1.46,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule Cc1cccc(Oc2cc([N+](=O)[O-])cc3c2C(=O)Nc2ccccc2O3)c1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cccc(Oc2cc([N+](=O)[O-])cc3c2C(=O)Nc2ccccc2O3)c1",
"source_props": {
"mutagenicity": 0.92,
"plogp": -0.78,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)[C@@](NC(C)=O)(OC)C(F)(F)F to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)[C@@](NC(C)=O)(OC)C(F)(F)F",
"source_props": {
"mutagenicity": 0.71,
"plogp": -1.35,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule C[C@H]1CCc2sc3nc(NCCOCCO)n4ncnc4c3c2C1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1CCc2sc3nc(NCCOCCO)n4ncnc4c3c2C1",
"source_props": {
"mutagenicity": 0.61,
"plogp": -0.54,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule N#Cc1c(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)sc2c1CCCCC2 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#Cc1c(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)sc2c1CCCCC2",
"source_props": {
"mutagenicity": 0.59,
"plogp": -1.84,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(Cl)cc1Cl to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(Cl)cc1Cl",
"source_props": {
"mutagenicity": 0.56,
"plogp": -0.75,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CO[C@@H]1[C@@H](CO)O[C@H](n2cnc3c(=S)[nH]c(N)nc32)[C@@H]1O to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@@H]1[C@@H](CO)O[C@H](n2cnc3c(=S)[nH]c(N)nc32)[C@@H]1O",
"source_props": {
"mutagenicity": 0.68,
"plogp": -3.25,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule CN(C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N)[C@@H]1CCS(=O)(=O)C1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N)[C@@H]1CCS(=O)(=O)C1",
"source_props": {
"mutagenicity": 0.53,
"plogp": -0.87,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule OC[C@@H](O)CS to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H](O)CS",
"source_props": {
"mutagenicity": 0.77,
"plogp": -2.59,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1ccc([C@H]2c3cccn3CCCN2Cc2ccccc2[N+](=O)[O-])cc1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1ccc([C@H]2c3cccn3CCCN2Cc2ccccc2[N+](=O)[O-])cc1",
"source_props": {
"mutagenicity": 0.64,
"plogp": -1.82,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule O=C(/C=C/c1nc2ccccc2s1)N1CCCN(S(=O)(=O)N2CCOCC2)CC1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(/C=C/c1nc2ccccc2s1)N1CCCN(S(=O)(=O)N2CCOCC2)CC1",
"source_props": {
"mutagenicity": 0.66,
"plogp": -3.46,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule Cn1ccnc1Sc1ccc(/C=C2/CCCCc3c2nc2ccccc2c3C(=O)O)cc1[N+](=O)[O-] to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1ccnc1Sc1ccc(/C=C2/CCCCc3c2nc2ccccc2c3C(=O)O)cc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.55,
"plogp": -0.52,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule C/C(=N\\O)[C@@H]1/C(=N/O)C[C@H]2[C@H]1C2(C)C to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C/C(=N\\O)[C@@H]1/C(=N/O)C[C@H]2[C@H]1C2(C)C",
"source_props": {
"mutagenicity": 0.75,
"plogp": -2.07,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule COc1ccc(/C=N\\N=C2/NC(=O)[C@@H](CC(=O)O)S2)cc1OC to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(/C=N\\N=C2/NC(=O)[C@@H](CC(=O)O)S2)cc1OC",
"source_props": {
"mutagenicity": 0.57,
"plogp": -1.08,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule COC(=O)C1=CCCN(N=O)C1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)C1=CCCN(N=O)C1",
"source_props": {
"mutagenicity": 0.96,
"plogp": -1.59,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule CCCCOc1ccc(NC(=O)C2(OC)CCCCCC2)cc1C#N to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCCOc1ccc(NC(=O)C2(OC)CCCCCC2)cc1C#N",
"source_props": {
"mutagenicity": 0.65,
"plogp": -1.27,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule Cc1cc2c(c(N)n1)C(=O)NC2=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc2c(c(N)n1)C(=O)NC2=O",
"source_props": {
"mutagenicity": 0.79,
"plogp": -1.14,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule O=S1(=O)C=CC(=C(Cl)Cl)C1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=S1(=O)C=CC(=C(Cl)Cl)C1",
"source_props": {
"mutagenicity": 0.73,
"plogp": -1.85,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule CC1(C)O[C@H]2C=C[C@H](N)[C@H]2O1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)O[C@H]2C=C[C@H](N)[C@H]2O1",
"source_props": {
"mutagenicity": 0.9,
"plogp": -2.77,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1",
"source_props": {
"mutagenicity": 0.76,
"plogp": -1.49,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule Cc1cc[n+](-c2nc(O)[nH]c(=O)c2[N+](=O)[O-])cc1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc[n+](-c2nc(O)[nH]c(=O)c2[N+](=O)[O-])cc1",
"source_props": {
"mutagenicity": 0.59,
"plogp": -1.87,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule CCCCON/C(=N\\S(=O)(=O)c1nnc[nH]1)Nc1nc(C)cc(C)n1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCCON/C(=N\\S(=O)(=O)c1nnc[nH]1)Nc1nc(C)cc(C)n1",
"source_props": {
"mutagenicity": 0.77,
"plogp": -1.45,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule Cc1cn([C@H]2C[C@@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cn([C@H]2C[C@@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O",
"source_props": {
"mutagenicity": 0.99,
"plogp": -2.68,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1ncn(CCO)n1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1ncn(CCO)n1",
"source_props": {
"mutagenicity": 0.95,
"plogp": -1.82,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule C[C@@]12CCC/C(=N/N=C(/N)S)[C@@H]1C(=O)NC(=O)C2 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@]12CCC/C(=N/N=C(/N)S)[C@@H]1C(=O)NC(=O)C2",
"source_props": {
"mutagenicity": 0.7,
"plogp": -2.92,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule C=CCNc1nnc(S[C@@H]2CCOC2=O)s1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCNc1nnc(S[C@@H]2CCOC2=O)s1",
"source_props": {
"mutagenicity": 0.61,
"plogp": -0.86,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule COc1cc(/C=N\\Nc2nc3c(=O)[nH]cnc3[nH]2)ccc1O to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(/C=N\\Nc2nc3c(=O)[nH]cnc3[nH]2)ccc1O",
"source_props": {
"mutagenicity": 0.76,
"plogp": -0.67,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule COC(OC)[C@H](C)C#N to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(OC)[C@H](C)C#N",
"source_props": {
"mutagenicity": 0.51,
"plogp": -1.76,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule Oc1ccc2c(c1O)CNC[C@H]2O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Oc1ccc2c(c1O)CNC[C@H]2O",
"source_props": {
"mutagenicity": 0.57,
"plogp": -1.72,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule Cc1no[n+]([O-])c1COc1ccccc1C=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1no[n+]([O-])c1COc1ccccc1C=O",
"source_props": {
"mutagenicity": 0.78,
"plogp": -0.58,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N(C)C3)C2=O)cc1OC to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N(C)C3)C2=O)cc1OC",
"source_props": {
"mutagenicity": 0.54,
"plogp": -0.84,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule O=C(Nc1ccc(I)cn1)[C@H]1C[C@@H]1[N+](=O)[O-] to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(Nc1ccc(I)cn1)[C@H]1C[C@@H]1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.76,
"plogp": -1.12,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CCOP(=O)(OCC)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)n1nnc(C(=O)OC)c1C(=O)OC to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOP(=O)(OCC)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)n1nnc(C(=O)OC)c1C(=O)OC",
"source_props": {
"mutagenicity": 0.66,
"plogp": -0.62,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])C=C1SCCS1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])C=C1SCCS1",
"source_props": {
"mutagenicity": 0.74,
"plogp": -1.51,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule O=C(NCc1ccccc1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccccc3)CO[C@H]12 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NCc1ccccc1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccccc3)CO[C@H]12",
"source_props": {
"mutagenicity": 0.55,
"plogp": -1.17,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O)[C@H]1C=C[C@H]2C12CC2 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O)[C@H]1C=C[C@H]2C12CC2",
"source_props": {
"mutagenicity": 0.71,
"plogp": -3.29,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule CC[C@@H]1CN(c2nnnn2CCCO[C@@H]2CCOC2)C[C@@H](CC)O1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@@H]1CN(c2nnnn2CCCO[C@@H]2CCOC2)C[C@@H](CC)O1",
"source_props": {
"mutagenicity": 0.95,
"plogp": -1.81,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule Cc1nnnn1[C@H](Cc1cccc(F)c1)C(=O)N1CCCN(Cc2cccs2)CC1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nnnn1[C@H](Cc1cccc(F)c1)C(=O)N1CCCN(Cc2cccs2)CC1",
"source_props": {
"mutagenicity": 0.73,
"plogp": -3.06,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule N#CCCN(CCC#N)[N+](=O)[O-] to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#CCCN(CCC#N)[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.92,
"plogp": -1.73,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule O=C(NO)c1ccc(O)c(O)c1O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NO)c1ccc(O)c(O)c1O",
"source_props": {
"mutagenicity": 0.92,
"plogp": -0.77,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule N[C@H]1CS(=O)(=O)C(Br)(Br)[C@@H]1O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N[C@H]1CS(=O)(=O)C(Br)(Br)[C@@H]1O",
"source_props": {
"mutagenicity": 0.72,
"plogp": -3.58,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule O=C(Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@H]2OS(=O)(=O)O[C@@H]12)c1ccccc1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@H]2OS(=O)(=O)O[C@@H]12)c1ccccc1",
"source_props": {
"mutagenicity": 0.69,
"plogp": -1.33,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule CC(=N/N)/C(C)=N/N=C(C)/C(C)=N/N to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=N/N)/C(C)=N/N=C(C)/C(C)=N/N",
"source_props": {
"mutagenicity": 0.85,
"plogp": -2.58,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule NC(=O)OC1CSC1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(=O)OC1CSC1",
"source_props": {
"mutagenicity": 0.74,
"plogp": -1.37,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule CC1(C)C(c2cccs2)=[N+]([O-])[C@@]2(CCCC/C2=N\\NC(N)=S)N1O to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)C(c2cccs2)=[N+]([O-])[C@@]2(CCCC/C2=N\\NC(N)=S)N1O",
"source_props": {
"mutagenicity": 0.62,
"plogp": -1.8,
"qed": 0.32
}
}
},
{
"instruction": "Modify the molecule COC(=O)CNC[C@H]1CCCO1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)CNC[C@H]1CCCO1",
"source_props": {
"mutagenicity": 0.53,
"plogp": -1.05,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule COC[C@@H]1CNC[C@H](C)O1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC[C@@H]1CNC[C@H](C)O1",
"source_props": {
"mutagenicity": 0.98,
"plogp": -2.24,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule Cc1scnc1N to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1scnc1N",
"source_props": {
"mutagenicity": 0.65,
"plogp": -1.0,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(C)cc3[N+](=O)[O-])C(=O)[C@H]21 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(C)cc3[N+](=O)[O-])C(=O)[C@H]21",
"source_props": {
"mutagenicity": 0.76,
"plogp": -1.04,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule C=CC/N=C(\\NCc1ccco1)NC[C@@H]1CCCO1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CC/N=C(\\NCc1ccco1)NC[C@@H]1CCCO1",
"source_props": {
"mutagenicity": 0.67,
"plogp": -0.58,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule O=C(N[C@H]1CCN(c2ccc3nncn3n2)C1)OCCCc1cnc2ncnn2c1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(N[C@H]1CCN(c2ccc3nncn3n2)C1)OCCCc1cnc2ncnn2c1",
"source_props": {
"mutagenicity": 0.72,
"plogp": -1.72,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule Fc1ccc(/C=N/NC2=NCCCCC2)cc1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Fc1ccc(/C=N/NC2=NCCCCC2)cc1",
"source_props": {
"mutagenicity": 0.62,
"plogp": -2.35,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1cc(Cl)ccc1O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1cc(Cl)ccc1O",
"source_props": {
"mutagenicity": 0.58,
"plogp": -2.89,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule CC(=O)[C@@H](C(=O)N(C)C)n1cnc2c(nnn2-c2ccc(C)c(C)c2)c1=O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)[C@@H](C(=O)N(C)C)n1cnc2c(nnn2-c2ccc(C)c(C)c2)c1=O",
"source_props": {
"mutagenicity": 0.59,
"plogp": -1.16,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule CCC[S@](=O)c1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCC[S@](=O)c1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1",
"source_props": {
"mutagenicity": 0.53,
"plogp": -3.01,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1ccc(-c2cn(O)c3c([n+]2=O)CCCCC3)cc1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1ccc(-c2cn(O)c3c([n+]2=O)CCCCC3)cc1",
"source_props": {
"mutagenicity": 0.9,
"plogp": -3.35,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule NCCn1nncc1CO to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCCn1nncc1CO",
"source_props": {
"mutagenicity": 0.82,
"plogp": -2.52,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule COCCNC(=O)[C@H]1C[C@@H](c2ccc(OC)c(OC)c2)NS(=O)(=O)N1C to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCNC(=O)[C@H]1C[C@@H](c2ccc(OC)c(OC)c2)NS(=O)(=O)N1C",
"source_props": {
"mutagenicity": 0.67,
"plogp": -1.9,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule COc1ccccc1NC(=O)CCNC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccccc1NC(=O)CCNC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12",
"source_props": {
"mutagenicity": 0.75,
"plogp": -1.4,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule COc1ccc2c(c1)[C@@H](NC(=O)NCCNS(C)(=O)=O)CC(C)(C)O2 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc2c(c1)[C@@H](NC(=O)NCCNS(C)(=O)=O)CC(C)(C)O2",
"source_props": {
"mutagenicity": 0.58,
"plogp": -0.61,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule O=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O",
"source_props": {
"mutagenicity": 0.63,
"plogp": -0.83,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule CS(=O)(=O)N1CCC[C@@H](NC(=O)C[C@@H]2NC(=O)NC2=O)C1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CS(=O)(=O)N1CCC[C@@H](NC(=O)C[C@@H]2NC(=O)NC2=O)C1",
"source_props": {
"mutagenicity": 0.67,
"plogp": -3.08,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](OC(=O)c4ccc(OC(C)=O)cc4)[C@@H]4O[C@]4(COC(C)=O)[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](OC(=O)c4ccc(OC(C)=O)cc4)[C@@H]4O[C@]4(COC(C)=O)[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"mutagenicity": 0.53,
"plogp": -3.42,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule OCc1cn(C[C@H]2OC[C@H](O)[C@H]2NCC2CC2)nn1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OCc1cn(C[C@H]2OC[C@H](O)[C@H]2NCC2CC2)nn1",
"source_props": {
"mutagenicity": 0.67,
"plogp": -3.44,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule Cc1nc2nc(C)c(N)c(O)n2n1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nc2nc(C)c(N)c(O)n2n1",
"source_props": {
"mutagenicity": 0.59,
"plogp": -1.42,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1ccc(C2=Nc3cc(Cl)ccc3NC(c3ccccc3)=N2)cc1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1ccc(C2=Nc3cc(Cl)ccc3NC(c3ccccc3)=N2)cc1",
"source_props": {
"mutagenicity": 0.78,
"plogp": -0.69,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule O=C1[C@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1Br)[C@H]1C=C[C@H]2C12CC2 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1Br)[C@H]1C=C[C@H]2C12CC2",
"source_props": {
"mutagenicity": 0.8,
"plogp": -1.73,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule COCCNC(=O)[C@@H](N)C(C)C to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCNC(=O)[C@@H](N)C(C)C",
"source_props": {
"mutagenicity": 0.56,
"plogp": -0.98,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule Nc1nc(N2CCO[C@H]3CCCC[C@@H]32)ncc1[N+](=O)[O-] to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc(N2CCO[C@H]3CCCC[C@@H]32)ncc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.95,
"plogp": -1.24,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2cc(-c3ccccc3)nc3ccccc23)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2cc(-c3ccccc3)nc3ccccc23)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"mutagenicity": 0.65,
"plogp": -0.61,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1",
"source_props": {
"mutagenicity": 0.78,
"plogp": -1.07,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule C[C@H](/C(O)=N/C[C@@H]1C[C@H](F)CN1Cc1nccn1C)n1cncn1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](/C(O)=N/C[C@@H]1C[C@H](F)CN1Cc1nccn1C)n1cncn1",
"source_props": {
"mutagenicity": 0.58,
"plogp": -2.29,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule COCCNC(=O)c1nc(CC(=O)N2CCOCC2)no1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCNC(=O)c1nc(CC(=O)N2CCOCC2)no1",
"source_props": {
"mutagenicity": 0.56,
"plogp": -1.59,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule Cn1cc(Cl)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCCC3)n1 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1cc(Cl)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCCC3)n1",
"source_props": {
"mutagenicity": 0.55,
"plogp": -2.25,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1ccc(NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c([N+](=O)[O-])c1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1ccc(NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c([N+](=O)[O-])c1",
"source_props": {
"mutagenicity": 0.93,
"plogp": -0.6,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule O=c1c([N+](=O)[O-])c(O)ccn1[C@H]1CCCCO1 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c([N+](=O)[O-])c(O)ccn1[C@H]1CCCCO1",
"source_props": {
"mutagenicity": 0.82,
"plogp": -0.95,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule N#C[C@H]1CC(c2ccc(N)cc2)=NO1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#C[C@H]1CC(c2ccc(N)cc2)=NO1",
"source_props": {
"mutagenicity": 0.9,
"plogp": -0.75,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule N#Cc1ccnc(N2CCCO2)c1[N+](=O)[O-] to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#Cc1ccnc(N2CCCO2)c1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.97,
"plogp": -1.12,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c2cc(F)c([N+](=O)[O-])c([N+](=O)[O-])c2nc1O to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c2cc(F)c([N+](=O)[O-])c([N+](=O)[O-])c2nc1O",
"source_props": {
"mutagenicity": 0.93,
"plogp": -1.3,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule Cc1cc(-n2ncc(C#N)n2)nc(C)n1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(-n2ncc(C#N)n2)nc(C)n1",
"source_props": {
"mutagenicity": 0.66,
"plogp": -1.31,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule CC1(C)OCC(C(=O)O)CO1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)OCC(C(=O)O)CO1",
"source_props": {
"mutagenicity": 0.68,
"plogp": -0.98,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1cccc([C@@H]2c3cccn3CCCN2Cc2ccccc2[N+](=O)[O-])c1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1cccc([C@@H]2c3cccn3CCCN2Cc2ccccc2[N+](=O)[O-])c1",
"source_props": {
"mutagenicity": 0.66,
"plogp": -1.86,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule C=CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O",
"source_props": {
"mutagenicity": 0.56,
"plogp": -0.91,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule CONC(=O)[C@H](CC(C)C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CONC(=O)[C@H](CC(C)C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O",
"source_props": {
"mutagenicity": 0.81,
"plogp": -1.6,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1c(N2CCCCC[C@H]2c2ccco2)nc2sccn12 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1c(N2CCCCC[C@H]2c2ccco2)nc2sccn12",
"source_props": {
"mutagenicity": 0.86,
"plogp": -2.53,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule CCS(=O)(=O)NCCCNS(=O)(=O)C/C=C\\Cl to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCS(=O)(=O)NCCCNS(=O)(=O)C/C=C\\Cl",
"source_props": {
"mutagenicity": 0.95,
"plogp": -1.57,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule Cc1[nH]nc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)c1[N+](=O)[O-] to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1[nH]nc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)c1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.8,
"plogp": -1.14,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule C[C@]1(C(=O)NCCNc2cnccn2)CC1(Cl)Cl to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]1(C(=O)NCCNc2cnccn2)CC1(Cl)Cl",
"source_props": {
"mutagenicity": 0.64,
"plogp": -0.53,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule COc1cc([C@H]2NN(C)[C@@H]3C(=O)NC(=O)[C@@H]23)ccc1O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc([C@H]2NN(C)[C@@H]3C(=O)NC(=O)[C@@H]23)ccc1O",
"source_props": {
"mutagenicity": 0.76,
"plogp": -2.62,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule COc1ccc(Br)cc1/C=N/N=C1\\NC(=O)[C@@H](CC(=O)O)S1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(Br)cc1/C=N/N=C1\\NC(=O)[C@@H](CC(=O)O)S1",
"source_props": {
"mutagenicity": 0.67,
"plogp": -0.76,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule O=C(N[C@H]1C[C@H]2CC[C@H]1O2)c1ccc([N+](=O)[O-])c(O)c1 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(N[C@H]1C[C@H]2CC[C@H]1O2)c1ccc([N+](=O)[O-])c(O)c1",
"source_props": {
"mutagenicity": 0.93,
"plogp": -2.01,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule COc1ccc(C)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCOCC3)nc(N)c21 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(C)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCOCC3)nc(N)c21",
"source_props": {
"mutagenicity": 0.53,
"plogp": -0.69,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1CCC[C@@H](C(F)(F)F)N1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1CCC[C@@H](C(F)(F)F)N1",
"source_props": {
"mutagenicity": 0.56,
"plogp": -1.59,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule COC(=O)c1ccc(OCC(=O)N[C@]2(C)CCS(=O)(=O)C2)c([N+](=O)[O-])c1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)c1ccc(OCC(=O)N[C@]2(C)CCS(=O)(=O)C2)c([N+](=O)[O-])c1",
"source_props": {
"mutagenicity": 0.56,
"plogp": -1.1,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule CC(C)Oc1ccc(C=NN=C2NC(=O)[C@H](CC(=O)O)S2)cc1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)Oc1ccc(C=NN=C2NC(=O)[C@H](CC(=O)O)S2)cc1",
"source_props": {
"mutagenicity": 0.59,
"plogp": -0.63,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule CCCOc1ccc(/C=C/[C@H]2NC(=O)NC(=O)[C@H]2[N+](=O)[O-])cc1OC to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCOc1ccc(/C=C/[C@H]2NC(=O)NC(=O)[C@H]2[N+](=O)[O-])cc1OC",
"source_props": {
"mutagenicity": 0.63,
"plogp": -1.18,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@@H](n2cnc3c(NCCc4ccc(O)c(O)c4)ncnc32)[C@@H](O)[C@@H]1O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@@H](n2cnc3c(NCCc4ccc(O)c(O)c4)ncnc32)[C@@H](O)[C@@H]1O",
"source_props": {
"mutagenicity": 0.76,
"plogp": -2.62,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule Cc1nn(C)c2[nH]n[n+]([O-])c12 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nn(C)c2[nH]n[n+]([O-])c12",
"source_props": {
"mutagenicity": 0.62,
"plogp": -3.47,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)[C@]1(C#N)[C@H](/C=C\\c2ccccc2)C(OC)(OC)C1(OC)OC to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)[C@]1(C#N)[C@H](/C=C\\c2ccccc2)C(OC)(OC)C1(OC)OC",
"source_props": {
"mutagenicity": 0.56,
"plogp": -1.02,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CCc1ccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCc1ccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1",
"source_props": {
"mutagenicity": 0.61,
"plogp": -2.21,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"mutagenicity": 0.66,
"plogp": -2.25,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2c(F)cccc2F)CC3)cc1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2c(F)cccc2F)CC3)cc1",
"source_props": {
"mutagenicity": 0.67,
"plogp": -2.38,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule O=C([C@H]1CCOC1)N1CCN(CCF)CC1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C([C@H]1CCOC1)N1CCN(CCF)CC1",
"source_props": {
"mutagenicity": 0.95,
"plogp": -1.13,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule Oc1ccc2ccccc2c1CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Oc1ccc2ccccc2c1CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1",
"source_props": {
"mutagenicity": 0.52,
"plogp": -0.81,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@H]1N[C@H](C(=O)OC)CS1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@H]1N[C@H](C(=O)OC)CS1",
"source_props": {
"mutagenicity": 0.67,
"plogp": -2.82,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule Cc1noc(C)c1S(=O)(=O)N1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1noc(C)c1S(=O)(=O)N1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1",
"source_props": {
"mutagenicity": 0.59,
"plogp": -3.52,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule Cn1cc(N2CC[C@H](n3cc([N+](=O)[O-])cn3)C2=O)cn1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1cc(N2CC[C@H](n3cc([N+](=O)[O-])cn3)C2=O)cn1",
"source_props": {
"mutagenicity": 0.82,
"plogp": -1.61,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CC(C)[C@H](F)[C@H](N)C(=O)O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)[C@H](F)[C@H](N)C(=O)O",
"source_props": {
"mutagenicity": 0.61,
"plogp": -1.94,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule Cc1ccccc1[C@H]1CCN(CCNC(=O)NCCNS(C)(=O)=O)C1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccccc1[C@H]1CCN(CCNC(=O)NCCNS(C)(=O)=O)C1",
"source_props": {
"mutagenicity": 0.55,
"plogp": -0.69,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule CN(C)c1ccc(/C=N/Nc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)c1ccc(/C=N/Nc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1",
"source_props": {
"mutagenicity": 0.71,
"plogp": -3.28,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule O=C1CO[C@@]2(CCCN(Cc3ccnc4ccccc34)CC2)CN1c1ccc(F)cc1 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1CO[C@@]2(CCCN(Cc3ccnc4ccccc34)CC2)CN1c1ccc(F)cc1",
"source_props": {
"mutagenicity": 0.61,
"plogp": -2.54,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1",
"source_props": {
"mutagenicity": 0.56,
"plogp": -1.44,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule O=c1c(-c2ccccc2F)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(-c2ccccc2F)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12",
"source_props": {
"mutagenicity": 0.65,
"plogp": -1.73,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule O=C(CC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O",
"source_props": {
"mutagenicity": 0.67,
"plogp": -2.34,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule CCc1nc2ccccc2c(=O)n1N1C[C@]1(C(=O)OC)[C@@H](CC(C)C)OC(C)=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCc1nc2ccccc2c(=O)n1N1C[C@]1(C(=O)OC)[C@@H](CC(C)C)OC(C)=O",
"source_props": {
"mutagenicity": 0.61,
"plogp": -1.45,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1Oc1ccccc1[N+](=O)[O-] to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1Oc1ccccc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.55,
"plogp": -2.9,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule O=C1[C@@H]2CCCCN2C(=O)N1C1CCC2(CC1)OCCO2 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@@H]2CCCCN2C(=O)N1C1CCC2(CC1)OCCO2",
"source_props": {
"mutagenicity": 0.54,
"plogp": -1.24,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule CCN(C(=O)[C@H](C)OC(=O)c1cccc([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(C(=O)[C@H](C)OC(=O)c1cccc([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1",
"source_props": {
"mutagenicity": 0.71,
"plogp": -0.78,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule Nc1cc[nH]c(=O)c1[N+](=O)[O-] to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1cc[nH]c(=O)c1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.6,
"plogp": -1.4,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule O[C@@H]1CO[C@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O[C@@H]1CO[C@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O",
"source_props": {
"mutagenicity": 0.59,
"plogp": -3.54,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule CN1CC2(CN(CCOCc3ccccc3)C2)OC[C@@H]1C(=O)N1CCCO1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN1CC2(CN(CCOCc3ccccc3)C2)OC[C@@H]1C(=O)N1CCCO1",
"source_props": {
"mutagenicity": 0.93,
"plogp": -2.08,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule Nc1nc(N(Cc2ccco2)C[C@H]2CCCO2)ncc1[N+](=O)[O-] to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc(N(Cc2ccco2)C[C@H]2CCCO2)ncc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.94,
"plogp": -0.53,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule Cc1ccc2c(c1)CC1(CN2C)C(=O)OC(C)(C)OC1=O to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc2c(c1)CC1(CN2C)C(=O)OC(C)(C)OC1=O",
"source_props": {
"mutagenicity": 0.77,
"plogp": -0.62,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@H]1CC(=O)NN(S(C)(=O)=O)C1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@H]1CC(=O)NN(S(C)(=O)=O)C1",
"source_props": {
"mutagenicity": 0.94,
"plogp": -3.19,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1cccc(CN=c2cc(C(F)(F)F)[nH]c(=NCCCO)[nH]2)c1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1cccc(CN=c2cc(C(F)(F)F)[nH]c(=NCCCO)[nH]2)c1",
"source_props": {
"mutagenicity": 0.57,
"plogp": -0.95,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule O=C1NC(=O)C2(CCC(N3CCOCC3)CC2)N1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1NC(=O)C2(CCC(N3CCOCC3)CC2)N1",
"source_props": {
"mutagenicity": 0.53,
"plogp": -1.71,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule NCCCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCCCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O",
"source_props": {
"mutagenicity": 0.65,
"plogp": -1.98,
"qed": 0.32
}
}
},
{
"instruction": "Modify the molecule N#C[C@@H]1OC12CCOCC2 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#C[C@@H]1OC12CCOCC2",
"source_props": {
"mutagenicity": 0.64,
"plogp": -2.97,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule O=C(C[C@@H]1Nc2cccc3cccc(c23)NC1=O)Nc1cccc(C(F)(F)F)c1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(C[C@@H]1Nc2cccc3cccc(c23)NC1=O)Nc1cccc(C(F)(F)F)c1",
"source_props": {
"mutagenicity": 0.55,
"plogp": -1.56,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule C=CC[C@H](O)C(Cl)(Cl)Cl to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CC[C@H](O)C(Cl)(Cl)Cl",
"source_props": {
"mutagenicity": 0.98,
"plogp": -0.87,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule COc1cc(CCC(=O)N2CCO[C@@](COc3ccc(Cl)cc3)(CC(N)=O)C2)on1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(CCC(=O)N2CCO[C@@](COc3ccc(Cl)cc3)(CC(N)=O)C2)on1",
"source_props": {
"mutagenicity": 0.53,
"plogp": -0.69,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule CC1=C[C@H](O/C=C2/C(=O)O[C@H]3c4ccccc4C[C@H]23)OC1=O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1=C[C@H](O/C=C2/C(=O)O[C@H]3c4ccccc4C[C@H]23)OC1=O",
"source_props": {
"mutagenicity": 0.93,
"plogp": -1.25,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule OC[C@H]1[C@H]2CC[C@@H](O2)[C@H]1CO to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@H]1[C@H]2CC[C@@H](O2)[C@H]1CO",
"source_props": {
"mutagenicity": 0.58,
"plogp": -3.62,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule CO[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@@H](CNC(=O)C(F)(F)F)O1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@@H](CNC(=O)C(F)(F)F)O1",
"source_props": {
"mutagenicity": 0.84,
"plogp": -2.46,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1[C@H](OC(=O)c2ccccc2O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1[C@H](OC(=O)c2ccccc2O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O",
"source_props": {
"mutagenicity": 0.64,
"plogp": -2.28,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule N#Cc1cn(CCF)nc1[N+](=O)[O-] to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#Cc1cn(CCF)nc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.99,
"plogp": -1.26,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CCN(CC(=O)Nc1cccc(OC)c1)C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(CC(=O)Nc1cccc(OC)c1)C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1",
"source_props": {
"mutagenicity": 0.63,
"plogp": -1.12,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H]1O[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H]1O[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"mutagenicity": 0.86,
"plogp": -2.55,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1Br to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1Br",
"source_props": {
"mutagenicity": 0.63,
"plogp": -2.04,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule C=CCNC(=O)CSc1[nH]nc(C)c1[N+](=O)[O-] to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCNC(=O)CSc1[nH]nc(C)c1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.7,
"plogp": -0.87,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)[C@]1(C)O[C@@H]1C(=O)OC to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)[C@]1(C)O[C@@H]1C(=O)OC",
"source_props": {
"mutagenicity": 0.6,
"plogp": -1.86,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(F)cc1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(F)cc1",
"source_props": {
"mutagenicity": 0.85,
"plogp": -0.8,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule CN(C)S(=O)(=O)CCNS(=O)(=O)c1cccc(C(=O)NCCF)c1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)S(=O)(=O)CCNS(=O)(=O)c1cccc(C(=O)NCCF)c1",
"source_props": {
"mutagenicity": 0.74,
"plogp": -1.09,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule SCN1CCOCC1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "SCN1CCOCC1",
"source_props": {
"mutagenicity": 0.66,
"plogp": -0.96,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@H]1O[C@@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@H]1O[C@@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"mutagenicity": 0.8,
"plogp": -2.92,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule C[C@@H](N(C)C(=O)Cn1cc([N+](=O)[O-])cn1)C(C)(C)O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](N(C)C(=O)Cn1cc([N+](=O)[O-])cn1)C(C)(C)O",
"source_props": {
"mutagenicity": 0.53,
"plogp": -1.46,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule CC(=O)Nc1ccc(Oc2cc([N+](=O)[O-])cc3c2C=Cc2ccccc2O3)cc1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)Nc1ccc(Oc2cc([N+](=O)[O-])cc3c2C=Cc2ccccc2O3)cc1",
"source_props": {
"mutagenicity": 0.93,
"plogp": -0.51,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule Cc1nnnn1/N=C\\c1ccc(O)c([C@H](c2ccc(O)cc2)c2cc(/C=N/n3nnnc3C)ccc2O)c1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nnnn1/N=C\\c1ccc(O)c([C@H](c2ccc(O)cc2)c2cc(/C=N/n3nnnc3C)ccc2O)c1",
"source_props": {
"mutagenicity": 0.62,
"plogp": -0.88,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)OC(C)=O to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)OC(C)=O",
"source_props": {
"mutagenicity": 0.62,
"plogp": -2.54,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule CN1CCO[C@H](C(=O)N2C[C@@H]3CCC[C@H]3C2)C1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN1CCO[C@H](C(=O)N2C[C@@H]3CCC[C@H]3C2)C1",
"source_props": {
"mutagenicity": 0.54,
"plogp": -1.72,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule NC(N)=NC(=O)c1nc(Cl)c(N)nc1N to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(N)=NC(=O)c1nc(Cl)c(N)nc1N",
"source_props": {
"mutagenicity": 0.74,
"plogp": -2.23,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)CNN to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)CNN",
"source_props": {
"mutagenicity": 0.56,
"plogp": -1.53,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule Cc1c(Br)c(C(=O)NN2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C23CC3)nn1C to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1c(Br)c(C(=O)NN2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C23CC3)nn1C",
"source_props": {
"mutagenicity": 0.62,
"plogp": -3.38,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule C#C[C@H](N)c1cccc([N+](=O)[O-])c1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C#C[C@H](N)c1cccc([N+](=O)[O-])c1",
"source_props": {
"mutagenicity": 0.67,
"plogp": -0.63,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule O=C1Nc2ccccc2/C1=N\\Nc1nnn[nH]1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1Nc2ccccc2/C1=N\\Nc1nnn[nH]1",
"source_props": {
"mutagenicity": 0.84,
"plogp": -1.46,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule CCCCCC(=O)O[C@H]1C=C2COC(=O)[C@@]2(O)[C@@]2(C)[C@@H](O)CCC(C)(C)[C@H]12 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCCCC(=O)O[C@H]1C=C2COC(=O)[C@@]2(O)[C@@]2(C)[C@@H](O)CCC(C)(C)[C@H]12",
"source_props": {
"mutagenicity": 0.54,
"plogp": -1.5,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule C=CCN1CN[C@@H](CCSC)C1=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCN1CN[C@@H](CCSC)C1=O",
"source_props": {
"mutagenicity": 0.71,
"plogp": -1.9,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule COCCNC(=O)c1c(N)n(N)c2nc3ccccc3nc12 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCNC(=O)c1c(N)n(N)c2nc3ccccc3nc12",
"source_props": {
"mutagenicity": 0.97,
"plogp": -0.71,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule COC(=O)/C=C1/SCC(=O)N1CC(=O)NC[C@H]1CCCO1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)/C=C1/SCC(=O)N1CC(=O)NC[C@H]1CCCO1",
"source_props": {
"mutagenicity": 0.57,
"plogp": -1.64,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule Nc1nc(-c2ncccn2)ns1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc(-c2ncccn2)ns1",
"source_props": {
"mutagenicity": 0.52,
"plogp": -0.76,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule O=C1[C@@H]2[C@@H]3CCCN3C3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@@H]2[C@@H]3CCCN3C3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1",
"source_props": {
"mutagenicity": 0.57,
"plogp": -1.27,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule O=C(O[C@H]1CN2CCC1CC2)c1ccc([N+](=O)[O-])cc1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O[C@H]1CN2CCC1CC2)c1ccc([N+](=O)[O-])cc1",
"source_props": {
"mutagenicity": 0.8,
"plogp": -0.61,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule C=C/C=c1\\c(=C/C)c(O)c(C2=NNC(=O)/C2=C\\Nc2ccncc2)c(=O)n1C to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C/C=c1\\c(=C/C)c(O)c(C2=NNC(=O)/C2=C\\Nc2ccncc2)c(=O)n1C",
"source_props": {
"mutagenicity": 0.55,
"plogp": -2.28,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule Cc1cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1C to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1C",
"source_props": {
"mutagenicity": 0.7,
"plogp": -1.64,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule COc1cc(OC)c([N+](=O)[O-])cc1/C=N/N1C(=O)[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C1=O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(OC)c([N+](=O)[O-])cc1/C=N/N1C(=O)[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C1=O",
"source_props": {
"mutagenicity": 0.9,
"plogp": -1.87,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(c(OC)c1OC)-c1ccc(NCc3ccccc3C(F)(F)F)c(=O)cc1[C@@H](NC(C)=O)CC2 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(NCc3ccccc3C(F)(F)F)c(=O)cc1[C@@H](NC(C)=O)CC2",
"source_props": {
"mutagenicity": 0.57,
"plogp": -1.42,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule NC(=O)C12CC(F)(C1)C2 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(=O)C12CC(F)(C1)C2",
"source_props": {
"mutagenicity": 0.68,
"plogp": -2.69,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])s1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])s1",
"source_props": {
"mutagenicity": 0.96,
"plogp": -2.6,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/NCCc3ccc(O)cc3)C(=O)C[C@H]1C)C2=O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/NCCc3ccc(O)cc3)C(=O)C[C@H]1C)C2=O",
"source_props": {
"mutagenicity": 0.54,
"plogp": -0.73,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)COC(C)=O)[C@@H]1C[C@@H](NCCCO)C1=CCOC1=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)COC(C)=O)[C@@H]1C[C@@H](NCCCO)C1=CCOC1=O",
"source_props": {
"mutagenicity": 0.53,
"plogp": -1.39,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule O[C@H]1c2cc3ccc4cccc5ccc(c2[C@H](O)[C@@H](O)[C@@H]1O)c3c45 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O[C@H]1c2cc3ccc4cccc5ccc(c2[C@H](O)[C@@H](O)[C@@H]1O)c3c45",
"source_props": {
"mutagenicity": 0.83,
"plogp": -0.61,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1)[C@H]1C=C[C@H]2C12CC2 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1)[C@H]1C=C[C@H]2C12CC2",
"source_props": {
"mutagenicity": 0.97,
"plogp": -3.12,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule CCc1nccn1CCOc1cc(CN2CCN(C(=O)COC)C[C@@](O)(COc3ccc(F)cc3)C2)ccc1OC to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCc1nccn1CCOc1cc(CN2CCN(C(=O)COC)C[C@@](O)(COc3ccc(F)cc3)C2)ccc1OC",
"source_props": {
"mutagenicity": 0.53,
"plogp": -3.37,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule Cc1nn(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)c(=O)c2ccccc12 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nn(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)c(=O)c2ccccc12",
"source_props": {
"mutagenicity": 0.79,
"plogp": -0.75,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c1C to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c1C",
"source_props": {
"mutagenicity": 0.52,
"plogp": -0.61,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule C=C(F)F to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C(F)F",
"source_props": {
"mutagenicity": 0.74,
"plogp": -0.97,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule C[C@H]1CN(c2cnns2)C[C@@H](C)O1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1CN(c2cnns2)C[C@@H](C)O1",
"source_props": {
"mutagenicity": 0.95,
"plogp": -1.82,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule Cc1csc2c(=O)n3c(nc12)CCN(Cc1ccccc1C(F)(F)F)CC3 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1csc2c(=O)n3c(nc12)CCN(Cc1ccccc1C(F)(F)F)CC3",
"source_props": {
"mutagenicity": 0.65,
"plogp": -1.85,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule NNCCN1CCCCC1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NNCCN1CCCCC1",
"source_props": {
"mutagenicity": 0.82,
"plogp": -0.54,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule Nc1c(N2CCCCCC2)cc(NCCO)c2c1C(=O)c1ccccc1C2=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1c(N2CCCCCC2)cc(NCCO)c2c1C(=O)c1ccccc1C2=O",
"source_props": {
"mutagenicity": 0.79,
"plogp": -2.35,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CNC(=O)c1nc(CN=[N+]=[N-])no1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC(=O)c1nc(CN=[N+]=[N-])no1",
"source_props": {
"mutagenicity": 1.0,
"plogp": -1.66,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule O=C1C=C(O)/C(=N\\O)C=C1NO to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1C=C(O)/C(=N\\O)C=C1NO",
"source_props": {
"mutagenicity": 0.91,
"plogp": -2.47,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule COC(=O)CN(CN1C(=O)NC2(C1=O)[C@H](C)CCC[C@H]2C)CC(F)(F)F to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)CN(CN1C(=O)NC2(C1=O)[C@H](C)CCC[C@H]2C)CC(F)(F)F",
"source_props": {
"mutagenicity": 0.67,
"plogp": -1.65,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@H]1CCCN12 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@H]1CCCN12",
"source_props": {
"mutagenicity": 0.6,
"plogp": -1.78,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule CCS(=O)(=O)C[C@H](C)Nc1ccc([N+](=O)[O-])cn1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCS(=O)(=O)C[C@H](C)Nc1ccc([N+](=O)[O-])cn1",
"source_props": {
"mutagenicity": 0.91,
"plogp": -0.6,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)O[C@H](C)C(N)=O)C2=O to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)O[C@H](C)C(N)=O)C2=O",
"source_props": {
"mutagenicity": 0.56,
"plogp": -2.52,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule COc1ccc(O)c(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c1 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(O)c(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c1",
"source_props": {
"mutagenicity": 0.59,
"plogp": -1.4,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule C/C(=N\\N=C1/CCCCCN1)c1ccc(Br)cc1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C/C(=N\\N=C1/CCCCCN1)c1ccc(Br)cc1",
"source_props": {
"mutagenicity": 0.57,
"plogp": -2.26,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule COC1(C(=O)Nc2ccc(OCCCN(C)C)cc2)CCCCCC1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC1(C(=O)Nc2ccc(OCCCN(C)C)cc2)CCCCCC1",
"source_props": {
"mutagenicity": 0.66,
"plogp": -1.57,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1",
"source_props": {
"mutagenicity": 0.68,
"plogp": -2.78,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule COCCNC(=O)CN(C)S(=O)(=O)N1CCC[C@@H](C)C1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCNC(=O)CN(C)S(=O)(=O)N1CCC[C@@H](C)C1",
"source_props": {
"mutagenicity": 0.87,
"plogp": -1.43,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@@H]3CCOC3=O)ccc2Cl)C[C@@H](C)O1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@@H]3CCOC3=O)ccc2Cl)C[C@@H](C)O1",
"source_props": {
"mutagenicity": 0.52,
"plogp": -0.87,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule NC[C@H]1CCC[C@H](F)C1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC[C@H]1CCC[C@H](F)C1",
"source_props": {
"mutagenicity": 0.72,
"plogp": -0.99,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)c5cccs5)CO[C@H]34)n2)cc1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)c5cccs5)CO[C@H]34)n2)cc1",
"source_props": {
"mutagenicity": 0.68,
"plogp": -0.6,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule Cn1ccnc1[C@@H]1C[C@@H](N)CCO1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1ccnc1[C@@H]1C[C@@H](N)CCO1",
"source_props": {
"mutagenicity": 0.89,
"plogp": -1.97,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule Nc1nnc(N)c(N)c1N to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nnc(N)c(N)c1N",
"source_props": {
"mutagenicity": 0.83,
"plogp": -2.73,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule O=C(NCCCN1CCOCC1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NCCCN1CCOCC1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F",
"source_props": {
"mutagenicity": 0.59,
"plogp": -1.84,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O",
"source_props": {
"mutagenicity": 0.7,
"plogp": -1.84,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule Cc1cnc(NN)cn1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cnc(NN)cn1",
"source_props": {
"mutagenicity": 0.9,
"plogp": -0.86,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule CCCCOc1ccc(NC(=O)C2(OC)CCCCCC2)cc1C to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCCOc1ccc(NC(=O)C2(OC)CCCCCC2)cc1C",
"source_props": {
"mutagenicity": 0.62,
"plogp": -0.76,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)[C@@H](OC(C)=O)P(=O)(OCC)OCC to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)[C@@H](OC(C)=O)P(=O)(OCC)OCC",
"source_props": {
"mutagenicity": 0.54,
"plogp": -0.63,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N(C)C(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N(C)C(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"mutagenicity": 0.54,
"plogp": -2.97,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule O=C(NCC1(N2CCOCC2)CCCCC1)[C@H]1C[C@H]1[N+](=O)[O-] to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NCC1(N2CCOCC2)CCCCC1)[C@H]1C[C@H]1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.53,
"plogp": -1.59,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CN(C)CCNc1c(NC[C@H](O)CN2CCOCC2)c(=O)c1=O to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)CCNc1c(NC[C@H](O)CN2CCOCC2)c(=O)c1=O",
"source_props": {
"mutagenicity": 0.56,
"plogp": -2.66,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule COC(CN=[N+]=[N-])OC to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(CN=[N+]=[N-])OC",
"source_props": {
"mutagenicity": 1.0,
"plogp": -1.51,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule Cn1cccc1C(=O)N1CCO[C@H](Cn2nnc3c(N4CCCC4)ncnc32)C1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1cccc1C(=O)N1CCO[C@H](Cn2nnc3c(N4CCCC4)ncnc32)C1",
"source_props": {
"mutagenicity": 0.78,
"plogp": -1.29,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@@H]3c1cccc(O)c1)C2=O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@@H]3c1cccc(O)c1)C2=O",
"source_props": {
"mutagenicity": 0.6,
"plogp": -1.31,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule C[C@@H](CCN1CCOCC1)NS(=O)(=O)c1cccc(C(=O)NCCF)c1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](CCN1CCOCC1)NS(=O)(=O)c1cccc(C(=O)NCCF)c1",
"source_props": {
"mutagenicity": 0.71,
"plogp": -0.65,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O",
"source_props": {
"mutagenicity": 0.74,
"plogp": -1.12,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule O=C(O)C(F)(F)[C@@H]1CCCO1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)C(F)(F)[C@@H]1CCCO1",
"source_props": {
"mutagenicity": 0.53,
"plogp": -1.48,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@@H]1C[C@H]2CC[C@H]1O2 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@@H]1C[C@H]2CC[C@H]1O2",
"source_props": {
"mutagenicity": 0.97,
"plogp": -0.74,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule Cn1c(O)c(CCNCc2nnc([C@H]3C[C@@H](N)C3)n2C2CC2)cnc1=O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1c(O)c(CCNCc2nnc([C@H]3C[C@@H](N)C3)n2C2CC2)cnc1=O",
"source_props": {
"mutagenicity": 0.52,
"plogp": -1.76,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule N[C@H]1CCCC[C@@H]1N/C=C1/C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N[C@H]1CCCC[C@@H]1N/C=C1/C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O",
"source_props": {
"mutagenicity": 0.76,
"plogp": -0.94,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule Cc1ccc2[nH]c(CCC(=O)N[C@@H]3COCC[C@@H]3OCCO)nc2c1C to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc2[nH]c(CCC(=O)N[C@@H]3COCC[C@@H]3OCCO)nc2c1C",
"source_props": {
"mutagenicity": 0.57,
"plogp": -1.07,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](COC(=O)c3ccccc3)O2)c(=O)nc1N to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](COC(=O)c3ccccc3)O2)c(=O)nc1N",
"source_props": {
"mutagenicity": 0.98,
"plogp": -0.92,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule COc1ccc2c(c1)[C@@H]1C=C[C@@H]2[C@H]2C=C[C@H]12 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc2c(c1)[C@@H]1C=C[C@@H]2[C@H]2C=C[C@H]12",
"source_props": {
"mutagenicity": 0.62,
"plogp": -1.13,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule O=C1OC[C@H]2NCCC[C@H]12 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1OC[C@H]2NCCC[C@H]12",
"source_props": {
"mutagenicity": 0.53,
"plogp": -2.44,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule C=CCSc1nnc2c(n1)O[C@H](c1cccc([N+](=O)[O-])c1)Nc1ccc(Br)cc1-2 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCSc1nnc2c(n1)O[C@H](c1cccc([N+](=O)[O-])c1)Nc1ccc(Br)cc1-2",
"source_props": {
"mutagenicity": 0.77,
"plogp": -1.93,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule CC(C)(C)OC(=O)N[C@H](Cc1cn(CCCN)nn1)C(=O)NS(C)(=O)=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)(C)OC(=O)N[C@H](Cc1cn(CCCN)nn1)C(=O)NS(C)(=O)=O",
"source_props": {
"mutagenicity": 0.56,
"plogp": -2.22,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule O=C(CCn1cnnn1)Nn1nnc2ccccc21 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CCn1cnnn1)Nn1nnc2ccccc21",
"source_props": {
"mutagenicity": 0.82,
"plogp": -1.42,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H]2COC3(CCCCC3)O2)cc1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H]2COC3(CCCCC3)O2)cc1",
"source_props": {
"mutagenicity": 0.89,
"plogp": -0.54,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule CC1=N[C@H](C)O[C@@H]1C to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1=N[C@H](C)O[C@@H]1C",
"source_props": {
"mutagenicity": 0.81,
"plogp": -2.45,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@H]1[C@]2(C)CC[C@@H](O2)[C@@]1(C)C(=O)OC to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@H]1[C@]2(C)CC[C@@H](O2)[C@@]1(C)C(=O)OC",
"source_props": {
"mutagenicity": 0.59,
"plogp": -3.09,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule O=C(NCC(F)(F)F)[C@@H]1CCCN1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NCC(F)(F)F)[C@@H]1CCCN1",
"source_props": {
"mutagenicity": 0.73,
"plogp": -0.99,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule CNc1ncc(N)cn1 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNc1ncc(N)cn1",
"source_props": {
"mutagenicity": 0.56,
"plogp": -0.79,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule CS(=O)(=O)N1CCN(N=O)CC1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CS(=O)(=O)N1CCN(N=O)CC1",
"source_props": {
"mutagenicity": 0.99,
"plogp": -1.62,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule C[C@]1(F)CCCN(C[C@H]2CCOC2)C1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]1(F)CCCN(C[C@H]2CCOC2)C1",
"source_props": {
"mutagenicity": 0.77,
"plogp": -1.01,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule CC1(C)[C@]2(C)CC[C@]1(C(=O)Nc1ccccc1[N+](=O)[O-])OC2=O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)[C@]2(C)CC[C@]1(C(=O)Nc1ccccc1[N+](=O)[O-])OC2=O",
"source_props": {
"mutagenicity": 0.76,
"plogp": -0.79,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule CCOC[C@H]1CCNC1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC[C@H]1CCNC1",
"source_props": {
"mutagenicity": 0.55,
"plogp": -0.88,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@H](Cc1ccccc1)N1C[C@@H]1C(N)=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@H](Cc1ccccc1)N1C[C@@H]1C(N)=O",
"source_props": {
"mutagenicity": 0.74,
"plogp": -1.62,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule CNc1cc(N2CCC[C@@H]2CNc2c([N+](=O)[O-])c(C)nn2C)ncn1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNc1cc(N2CCC[C@@H]2CNc2c([N+](=O)[O-])c(C)nn2C)ncn1",
"source_props": {
"mutagenicity": 0.65,
"plogp": -0.78,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1CCCN(c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2[N+](=O)[O-])C1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1CCCN(c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2[N+](=O)[O-])C1",
"source_props": {
"mutagenicity": 0.53,
"plogp": -0.97,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule Cc1cccnc1NCCNC(=O)[C@H]1C=CCN1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cccnc1NCCNC(=O)[C@H]1C=CCN1",
"source_props": {
"mutagenicity": 0.72,
"plogp": -1.48,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule CCC(COC(=O)CCN1CC1)(COC(=O)CCN1CC1)COC(=O)CCN1CC1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCC(COC(=O)CCN1CC1)(COC(=O)CCN1CC1)COC(=O)CCN1CC1",
"source_props": {
"mutagenicity": 0.62,
"plogp": -0.93,
"qed": 0.19
}
}
},
{
"instruction": "Modify the molecule C[C@@H](OC(=O)C1=COCCO1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](OC(=O)C1=COCCO1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F",
"source_props": {
"mutagenicity": 0.57,
"plogp": -0.83,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule Cc1nnnn1[C@H](C(=O)NCCn1cncn1)c1ccccc1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nnnn1[C@H](C(=O)NCCn1cncn1)c1ccccc1",
"source_props": {
"mutagenicity": 0.51,
"plogp": -1.52,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule C[S@@](=O)(=S)OCCCCCCO[S@](C)(=O)=S to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[S@@](=O)(=S)OCCCCCCO[S@](C)(=O)=S",
"source_props": {
"mutagenicity": 0.9,
"plogp": -1.63,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule Cn1c(=O)[nH]c(=O)c2c1nc1n2C[C@@H](COc2ccc([N+](=O)[O-])cc2)O1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1c(=O)[nH]c(=O)c2c1nc1n2C[C@@H](COc2ccc([N+](=O)[O-])cc2)O1",
"source_props": {
"mutagenicity": 0.89,
"plogp": -1.59,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(C)=O)c1ccnc2ccc(OC)cc12 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(C)=O)c1ccnc2ccc(OC)cc12",
"source_props": {
"mutagenicity": 0.58,
"plogp": -0.8,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule Cc1cc(C)n(CCCNC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)n1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(C)n(CCCNC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)n1",
"source_props": {
"mutagenicity": 0.6,
"plogp": -1.61,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1OCO[C@@H]1[C@H]1OCO[C@H]1C to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1OCO[C@@H]1[C@H]1OCO[C@H]1C",
"source_props": {
"mutagenicity": 0.9,
"plogp": -2.93,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule CC(C)(C)[C@H]1N[C@H](C(=O)O)CS1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)(C)[C@H]1N[C@H](C(=O)O)CS1",
"source_props": {
"mutagenicity": 0.52,
"plogp": -1.9,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule O=C(C[C@@H]1C[C@H]2O[C@H](CNC3Cc4ccccc4C3)[C@@H](O)[C@H]2O1)N1CCS(=O)(=O)CC1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(C[C@@H]1C[C@H]2O[C@H](CNC3Cc4ccccc4C3)[C@@H](O)[C@H]2O1)N1CCS(=O)(=O)CC1",
"source_props": {
"mutagenicity": 0.57,
"plogp": -3.17,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule Cc1c(C(=O)N2Cc3cncn3[C@@H](C(=O)N3CCCO3)C2)oc2ccccc12 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1c(C(=O)N2Cc3cncn3[C@@H](C(=O)N3CCCO3)C2)oc2ccccc12",
"source_props": {
"mutagenicity": 0.8,
"plogp": -0.57,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule CCCn1c(=O)cc(NN)[nH]c1=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCn1c(=O)cc(NN)[nH]c1=O",
"source_props": {
"mutagenicity": 0.76,
"plogp": -1.79,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule CCS(=O)(=O)C1(C(N)=S)CCC1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCS(=O)(=O)C1(C(N)=S)CCC1",
"source_props": {
"mutagenicity": 0.58,
"plogp": -1.31,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@]12CCc3ccccc3[C@@H]1O2 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@]12CCc3ccccc3[C@@H]1O2",
"source_props": {
"mutagenicity": 0.89,
"plogp": -0.9,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule CN1NC(=N)/C(=N\\Nc2ccc(Cl)cc2)C1=N to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN1NC(=N)/C(=N\\Nc2ccc(Cl)cc2)C1=N",
"source_props": {
"mutagenicity": 0.78,
"plogp": -0.58,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule COc1ccc2nc3sc(C(=O)N4CCCCCC4)cc3cc2c1 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc2nc3sc(C(=O)N4CCCCCC4)cc3cc2c1",
"source_props": {
"mutagenicity": 0.59,
"plogp": -0.91,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule COCCN(CC(=O)NC[C@H]1CCCO1)C(=O)CCC(=O)Nc1cc(C)ccn1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCN(CC(=O)NC[C@H]1CCCO1)C(=O)CCC(=O)Nc1cc(C)ccn1",
"source_props": {
"mutagenicity": 0.54,
"plogp": -0.71,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule N#Cc1ccc(NCC(=O)N2CC(NS(N)(=O)=O)C2)cc1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#Cc1ccc(NCC(=O)N2CC(NS(N)(=O)=O)C2)cc1",
"source_props": {
"mutagenicity": 0.56,
"plogp": -1.58,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@@]12C[C@H]3CC[C@]1(C)[C@@]3(C)CO2 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@@]12C[C@H]3CC[C@]1(C)[C@@]3(C)CO2",
"source_props": {
"mutagenicity": 0.61,
"plogp": -3.02,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\\NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\\NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.95,
"plogp": -0.71,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CN(C)CCN(C[C@H]1CCCO1)C(=O)CN1CCS(=O)(=O)CC1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)CCN(C[C@H]1CCCO1)C(=O)CN1CCS(=O)(=O)CC1",
"source_props": {
"mutagenicity": 0.65,
"plogp": -2.06,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule C[C@]1(C(=O)NOCCO)[C@H]2Cc3ccccc3[C@H]21 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]1(C(=O)NOCCO)[C@H]2Cc3ccccc3[C@H]21",
"source_props": {
"mutagenicity": 0.81,
"plogp": -1.79,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule C=CC(=O)N[C@]1(COC)CCOC1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CC(=O)N[C@]1(COC)CCOC1",
"source_props": {
"mutagenicity": 0.51,
"plogp": -2.26,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule CCCC(=O)[C@H]1C[C@@H](CC)OC1=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCC(=O)[C@H]1C[C@@H](CC)OC1=O",
"source_props": {
"mutagenicity": 0.69,
"plogp": -0.98,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)C1=NN(N=O)[C@H]2C(=O)N(c3c(Cl)cccc3Cl)C(=O)[C@H]12 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)C1=NN(N=O)[C@H]2C(=O)N(c3c(Cl)cccc3Cl)C(=O)[C@H]12",
"source_props": {
"mutagenicity": 0.79,
"plogp": -1.09,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule CCSc1nnc2c(n1)O[C@H](/C=C\\c1ccc([N+](=O)[O-])o1)Nc1ccccc1-2 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCSc1nnc2c(n1)O[C@H](/C=C\\c1ccc([N+](=O)[O-])o1)Nc1ccccc1-2",
"source_props": {
"mutagenicity": 0.95,
"plogp": -2.85,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule CCC(Br)(Br)C=O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCC(Br)(Br)C=O",
"source_props": {
"mutagenicity": 0.96,
"plogp": -1.13,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule COc1cc(N2CCCN(C(=O)C(C)(C)C)CC2)ccc1[N+](=O)[O-] to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(N2CCCN(C(=O)C(C)(C)C)CC2)ccc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.57,
"plogp": -2.13,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule O=C1c2c(-c3nc(-c4ccsc4)no3)nnn2CCN1C[C@H]1CCCO1 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1c2c(-c3nc(-c4ccsc4)no3)nnn2CCN1C[C@H]1CCCO1",
"source_props": {
"mutagenicity": 0.74,
"plogp": -0.9,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule CS(=O)(=O)C(Cl)(Cl)[C@@H](O)c1cccc(N)c1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CS(=O)(=O)C(Cl)(Cl)[C@@H](O)c1cccc(N)c1",
"source_props": {
"mutagenicity": 0.76,
"plogp": -0.76,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O",
"source_props": {
"mutagenicity": 0.53,
"plogp": -1.97,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule NC(=O)Cc1ccc(-c2nn3c(CC(N)=O)nnc3s2)cc1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(=O)Cc1ccc(-c2nn3c(CC(N)=O)nnc3s2)cc1",
"source_props": {
"mutagenicity": 0.52,
"plogp": -0.95,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule CNc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCCO2 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCCO2",
"source_props": {
"mutagenicity": 0.89,
"plogp": -1.84,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule Cc1nnnn1CCC(=O)N1CCCN(c2nc3ccccc3s2)CC1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nnnn1CCC(=O)N1CCCN(c2nc3ccccc3s2)CC1",
"source_props": {
"mutagenicity": 0.64,
"plogp": -3.05,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule Cc1cc(C)n(CCC(=N)NO)c(=O)c1C#N to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(C)n(CCC(=N)NO)c(=O)c1C#N",
"source_props": {
"mutagenicity": 0.86,
"plogp": -1.02,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]12 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]12",
"source_props": {
"mutagenicity": 0.69,
"plogp": -1.24,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule COC1CN(C(=O)CN=[N+]=[N-])C1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC1CN(C(=O)CN=[N+]=[N-])C1",
"source_props": {
"mutagenicity": 0.99,
"plogp": -1.55,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule Oc1cccc(C=NNc2nnn[nH]2)c1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Oc1cccc(C=NNc2nnn[nH]2)c1",
"source_props": {
"mutagenicity": 0.64,
"plogp": -0.91,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule C#CCOc1c(Cl)cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C#CCOc1c(Cl)cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC",
"source_props": {
"mutagenicity": 0.79,
"plogp": -1.01,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule COC(=O)Cn1sc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2c1=O to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)Cn1sc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2c1=O",
"source_props": {
"mutagenicity": 0.97,
"plogp": -0.7,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CC[C@@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN([C@@H](CC)c2ccccc2)C1=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN([C@@H](CC)c2ccccc2)C1=O",
"source_props": {
"mutagenicity": 0.64,
"plogp": -1.38,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule COC(=O)SC[C](NC(=O)[C@@H](N)CCCCN)C(=O)O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)SC[C](NC(=O)[C@@H](N)CCCCN)C(=O)O",
"source_props": {
"mutagenicity": 0.63,
"plogp": -2.54,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule c1ccc2c(c1)cc1c3nnnn3ncn21 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "c1ccc2c(c1)cc1c3nnnn3ncn21",
"source_props": {
"mutagenicity": 0.87,
"plogp": -0.72,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule c1ccc2c(CCn3ccnc3-c3cc4n(n3)CCCNC4)c[nH]c2c1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "c1ccc2c(CCn3ccnc3-c3cc4n(n3)CCCNC4)c[nH]c2c1",
"source_props": {
"mutagenicity": 0.61,
"plogp": -2.66,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CC[C@@](O)(CN=[N+]=[N-])[C@@H](C)NC(=O)OC(C)(C)C to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@@](O)(CN=[N+]=[N-])[C@@H](C)NC(=O)OC(C)(C)C",
"source_props": {
"mutagenicity": 0.96,
"plogp": -0.91,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule CO[C@H]1C=C2C=CN=C2C=N1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@H]1C=C2C=CN=C2C=N1",
"source_props": {
"mutagenicity": 0.82,
"plogp": -3.13,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule CNC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(=O)n(CCOC)n1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(=O)n(CCOC)n1",
"source_props": {
"mutagenicity": 0.83,
"plogp": -1.31,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule CC(C)(C)N1CC2([N+](=O)[O-])CN(C(C)(C)C)CC([N+](=O)[O-])(C1)C2 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)(C)N1CC2([N+](=O)[O-])CN(C(C)(C)C)CC([N+](=O)[O-])(C1)C2",
"source_props": {
"mutagenicity": 0.52,
"plogp": -2.2,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1",
"source_props": {
"mutagenicity": 0.65,
"plogp": -0.67,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule O=C1[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1Br to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1Br",
"source_props": {
"mutagenicity": 0.93,
"plogp": -1.96,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule COc1ccc(N2CCN(/C(=N/O)c3nonc3N)CC2)c([N+](=O)[O-])c1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(N2CCN(/C(=N/O)c3nonc3N)CC2)c([N+](=O)[O-])c1",
"source_props": {
"mutagenicity": 0.55,
"plogp": -0.78,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule CC(C)[C@H](C(=O)NC[C@H]1CCCO1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)[C@H](C(=O)NC[C@H]1CCCO1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O",
"source_props": {
"mutagenicity": 0.88,
"plogp": -0.7,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@H]1CS(=O)(=O)N1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@H]1CS(=O)(=O)N1",
"source_props": {
"mutagenicity": 0.54,
"plogp": -3.25,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule CCN(CC)S(=O)(=O)N1CCN(C(=O)c2nn(-c3ccc(F)cc3)c3c2CCCCC3)CC1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(CC)S(=O)(=O)N1CCN(C(=O)c2nn(-c3ccc(F)cc3)c3c2CCCCC3)CC1",
"source_props": {
"mutagenicity": 0.54,
"plogp": -2.61,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CS(=O)(=O)NC[C@H]1CCCN(Cn2ncc3cc([N+](=O)[O-])ccc32)C1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CS(=O)(=O)NC[C@H]1CCCN(Cn2ncc3cc([N+](=O)[O-])ccc32)C1",
"source_props": {
"mutagenicity": 0.69,
"plogp": -0.69,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule COc1ccc2nc(-c3nc4c([nH]3)CC(C)(C)CNC4=O)[nH]c2c1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc2nc(-c3nc4c([nH]3)CC(C)(C)CNC4=O)[nH]c2c1",
"source_props": {
"mutagenicity": 0.8,
"plogp": -3.3,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule CC(C)(C)N1C(=O)N[C@H]2NC(=O)N[C@@H]21 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)(C)N1C(=O)N[C@H]2NC(=O)N[C@@H]21",
"source_props": {
"mutagenicity": 0.67,
"plogp": -2.89,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule O=C1C2=C(C(=O)[C@@H]3C=CC=C[C@@H]13)[C@H]1N=C(c3ccc([N+](=O)[O-])cc3)N=C1C=C2 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1C2=C(C(=O)[C@@H]3C=CC=C[C@@H]13)[C@H]1N=C(c3ccc([N+](=O)[O-])cc3)N=C1C=C2",
"source_props": {
"mutagenicity": 0.81,
"plogp": -1.36,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule C[C@H]1CN(S(=O)(=O)CCNC(=O)Cc2ccccc2[N+](=O)[O-])C[C@@H](C)O1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1CN(S(=O)(=O)CCNC(=O)Cc2ccccc2[N+](=O)[O-])C[C@@H](C)O1",
"source_props": {
"mutagenicity": 0.91,
"plogp": -1.12,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule Cc1ccccc1[C@@]1(C)C[C@H]1/N=C(/N)N1CCOCC1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccccc1[C@@]1(C)C[C@H]1/N=C(/N)N1CCOCC1",
"source_props": {
"mutagenicity": 0.58,
"plogp": -0.97,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule O=C1[C@@H]2CC=CC[C@H]2C(=O)N1O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@@H]2CC=CC[C@H]2C(=O)N1O",
"source_props": {
"mutagenicity": 0.75,
"plogp": -1.79,
"qed": 0.32
}
}
},
{
"instruction": "Modify the molecule C#CC(C)(C)O[C@@H]1CCCCO1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C#CC(C)(C)O[C@@H]1CCCCO1",
"source_props": {
"mutagenicity": 0.9,
"plogp": -0.73,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule CCC[C@H]1NCCCS1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCC[C@H]1NCCCS1",
"source_props": {
"mutagenicity": 0.75,
"plogp": -1.15,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule CCN(CC)CCCN[C@H]1CCS(=O)(=O)C1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(CC)CCCN[C@H]1CCS(=O)(=O)C1",
"source_props": {
"mutagenicity": 0.56,
"plogp": -0.94,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule O=C(NCCN1CCCCCC1)c1cccc(-c2nc(-c3cccc(F)c3)no2)c1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NCCN1CCCCCC1)c1cccc(-c2nc(-c3cccc(F)c3)no2)c1",
"source_props": {
"mutagenicity": 0.58,
"plogp": -1.04,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule C[C@H](N)C(=O)NC[C@H]1CCCO1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](N)C(=O)NC[C@H]1CCCO1",
"source_props": {
"mutagenicity": 0.72,
"plogp": -1.52,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule O=C(O)c1ccc2c(c1)CCC/C(=C\\c1cn(C[C@H]3CCOC3)nn1)C2=O to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)c1ccc2c(c1)CCC/C(=C\\c1cn(C[C@H]3CCOC3)nn1)C2=O",
"source_props": {
"mutagenicity": 0.77,
"plogp": -3.45,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule CC(=O)OCN[N+](C)=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OCN[N+](C)=O",
"source_props": {
"mutagenicity": 0.96,
"plogp": -2.58,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule CCn1nc(-c2nnc3n2CC[C@@H](C(=O)OC)CC3)c2ccccc2c1=O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCn1nc(-c2nnc3n2CC[C@@H](C(=O)OC)CC3)c2ccccc2c1=O",
"source_props": {
"mutagenicity": 0.51,
"plogp": -3.7,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule Cc1c(NC(=O)N[C@H]2CCCc3ccccc32)sc2nc3n(c(=O)c12)CC[C@H](C)CC3 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1c(NC(=O)N[C@H]2CCCc3ccccc32)sc2nc3n(c(=O)c12)CC[C@H](C)CC3",
"source_props": {
"mutagenicity": 0.61,
"plogp": -2.05,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule O=C(Nc1c[nH]ccc1=O)[C@@H]1C[C@@H]1[N+](=O)[O-] to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(Nc1c[nH]ccc1=O)[C@@H]1C[C@@H]1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.68,
"plogp": -2.33,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule CC(C)(C)N1N[C@H]1[C@@H]1NN1C(C)(C)C to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)(C)N1N[C@H]1[C@@H]1NN1C(C)(C)C",
"source_props": {
"mutagenicity": 0.96,
"plogp": -3.55,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule CC[C@]1(O)C(=O)Nc2ccccc2C1=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@]1(O)C(=O)Nc2ccccc2C1=O",
"source_props": {
"mutagenicity": 0.63,
"plogp": -0.62,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule N#CCCCCC12[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON1O[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#CCCCCC12[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON1O[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12",
"source_props": {
"mutagenicity": 0.69,
"plogp": -1.62,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@@H]4CONC4=O)[C@H]3C[C@@H]12 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@@H]4CONC4=O)[C@H]3C[C@@H]12",
"source_props": {
"mutagenicity": 0.89,
"plogp": -2.72,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule O=C1[C@H]2[C@H](C(=O)N1/N=C/C=C/c1ccccc1)[C@H]1C=C[C@H]2C12CC2 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@H]2[C@H](C(=O)N1/N=C/C=C/c1ccccc1)[C@H]1C=C[C@H]2C12CC2",
"source_props": {
"mutagenicity": 0.62,
"plogp": -2.08,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule COCCn1ccnc1C=O to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCn1ccnc1C=O",
"source_props": {
"mutagenicity": 0.69,
"plogp": -0.82,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule C=C(C)CNC(=O)N1CC(=O)N(CCOC)C1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C(C)CNC(=O)N1CC(=O)N(CCOC)C1",
"source_props": {
"mutagenicity": 0.7,
"plogp": -1.38,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1CC[C@H](NCCn2cc([N+](=O)[O-])cn2)C[C@H]1C to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1CC[C@H](NCCn2cc([N+](=O)[O-])cn2)C[C@H]1C",
"source_props": {
"mutagenicity": 0.83,
"plogp": -0.51,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule C[C]1CNC[C@H](C)O1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C]1CNC[C@H](C)O1",
"source_props": {
"mutagenicity": 0.78,
"plogp": -2.46,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule Cc1c(C=O)cnn1CCF to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1c(C=O)cnn1CCF",
"source_props": {
"mutagenicity": 0.79,
"plogp": -0.73,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule C=CC(=O)N[C@H]1COC[C@@H]1CC to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CC(=O)N[C@H]1COC[C@@H]1CC",
"source_props": {
"mutagenicity": 0.58,
"plogp": -1.84,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule CC[C@](Cl)([C@H](O)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@](Cl)([C@H](O)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O",
"source_props": {
"mutagenicity": 0.66,
"plogp": -0.71,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)NC(=S)N[C@@]1(O)C(F)(F)F to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)NC(=S)N[C@@]1(O)C(F)(F)F",
"source_props": {
"mutagenicity": 0.53,
"plogp": -1.23,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule COC1=CC(=O)O[C@H]1CO to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC1=CC(=O)O[C@H]1CO",
"source_props": {
"mutagenicity": 0.67,
"plogp": -2.64,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)CN[C@H]1[C@H](NC(C)=O)[C@H](OC)O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]21 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)CN[C@H]1[C@H](NC(C)=O)[C@H](OC)O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]21",
"source_props": {
"mutagenicity": 0.6,
"plogp": -2.4,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule N#Cc1cc(N[C@@H]2CCO[C@]3(CCSC3)C2)ccc1[N+](=O)[O-] to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#Cc1cc(N[C@@H]2CCO[C@]3(CCSC3)C2)ccc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.91,
"plogp": -0.94,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule O=S1(=O)NCCCC12CC2 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=S1(=O)NCCCC12CC2",
"source_props": {
"mutagenicity": 0.85,
"plogp": -2.74,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N)[C@H](OC(C)=O)[C@H]1OC(C)=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N)[C@H](OC(C)=O)[C@H]1OC(C)=O",
"source_props": {
"mutagenicity": 0.6,
"plogp": -3.15,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule Cc1noc2ncnc(N3CCC[C@H](C(=O)c4nccn4C)C3)c12 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1noc2ncnc(N3CCC[C@H](C(=O)c4nccn4C)C3)c12",
"source_props": {
"mutagenicity": 0.57,
"plogp": -0.52,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule COC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(C)=O)CCCC1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(C)=O)CCCC1",
"source_props": {
"mutagenicity": 0.67,
"plogp": -1.96,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](n2nnc3c(NC(=O)C(F)(F)F)cccc32)[C@@H]1OC(C)=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](n2nnc3c(NC(=O)C(F)(F)F)cccc32)[C@@H]1OC(C)=O",
"source_props": {
"mutagenicity": 0.84,
"plogp": -1.93,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule Cc1ccc2c(c1)NCCCO2 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc2c(c1)NCCCO2",
"source_props": {
"mutagenicity": 0.6,
"plogp": -2.46,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule CCC[C@@H]1CCC[C@@]12NC(=O)NC2=O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCC[C@@H]1CCC[C@@]12NC(=O)NC2=O",
"source_props": {
"mutagenicity": 0.54,
"plogp": -1.97,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule COCCOCc1nc2n(n1)[C@@H](CC(=O)Nc1ccc(C)cc1C)C(=O)N2 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCOCc1nc2n(n1)[C@@H](CC(=O)Nc1ccc(C)cc1C)C(=O)N2",
"source_props": {
"mutagenicity": 0.76,
"plogp": -0.74,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule COC[C@H](C)N1CC(=O)N(CCc2ccccc2)C[C@H](OCc2cccc(OC)c2)C1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC[C@H](C)N1CC(=O)N(CCc2ccccc2)C[C@H](OCc2cccc(OC)c2)C1",
"source_props": {
"mutagenicity": 0.55,
"plogp": -3.03,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule CSc1nnnn1CCn1nnnc1SC to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CSc1nnnn1CCn1nnnc1SC",
"source_props": {
"mutagenicity": 0.91,
"plogp": -1.53,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule N[C@]1(C(F)(F)F)CCCNC1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N[C@]1(C(F)(F)F)CCCNC1",
"source_props": {
"mutagenicity": 0.67,
"plogp": -2.06,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule CC1=NN=C(O)[C@H]1[C@H](c1ccccc1[N+](=O)[O-])[C@@H]1C(C)=NN=C1O to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1=NN=C(O)[C@H]1[C@H](c1ccccc1[N+](=O)[O-])[C@@H]1C(C)=NN=C1O",
"source_props": {
"mutagenicity": 0.57,
"plogp": -1.56,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule COc1cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-] to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.59,
"plogp": -1.11,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule CS(=O)(=O)C[C@@]1(c2cccc([N+](=O)[O-])c2)OC[C@@H](CO)O1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CS(=O)(=O)C[C@@]1(c2cccc([N+](=O)[O-])c2)OC[C@@H](CO)O1",
"source_props": {
"mutagenicity": 0.98,
"plogp": -2.1,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule C#CCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C#CCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1",
"source_props": {
"mutagenicity": 0.6,
"plogp": -1.27,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule O=C(C[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)NC[C@@H]1C[C@H]2C=C[C@H]1C2 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(C[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)NC[C@@H]1C[C@H]2C=C[C@H]1C2",
"source_props": {
"mutagenicity": 0.55,
"plogp": -1.4,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule CN1C[C@H](C=O)c2ccccc21 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN1C[C@H](C=O)c2ccccc21",
"source_props": {
"mutagenicity": 0.8,
"plogp": -0.59,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCN(CCCOCC(F)(F)F)CC1)C2=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCN(CCCOCC(F)(F)F)CC1)C2=O",
"source_props": {
"mutagenicity": 0.78,
"plogp": -0.99,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule Cc1nnc(S)n1/N=C/c1ccc(N2CCOCC2)o1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nnc(S)n1/N=C/c1ccc(N2CCOCC2)o1",
"source_props": {
"mutagenicity": 0.71,
"plogp": -0.63,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule COC[C@H]1O[C@@H](OC)[C@@H](OC)[C@@H](OC)[C@@H]1OC to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC[C@H]1O[C@@H](OC)[C@@H](OC)[C@@H](OC)[C@@H]1OC",
"source_props": {
"mutagenicity": 0.64,
"plogp": -2.41,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule COc1cc(/C=N/N/C(N)=N/[N+](=O)[O-])ccc1OCC#N to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(/C=N/N/C(N)=N/[N+](=O)[O-])ccc1OCC#N",
"source_props": {
"mutagenicity": 0.93,
"plogp": -1.19,
"qed": 0.32
}
}
},
{
"instruction": "Modify the molecule O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccccc1[N+](=O)[O-] to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccccc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.74,
"plogp": -2.25,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule C[C@H](OC(=O)[C@@]1(C)CC1(Cl)Cl)C(=O)Nc1ncnc2nc[nH]c12 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](OC(=O)[C@@]1(C)CC1(Cl)Cl)C(=O)Nc1ncnc2nc[nH]c12",
"source_props": {
"mutagenicity": 0.76,
"plogp": -0.93,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule COCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OC)cc2)n(C)c1=O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OC)cc2)n(C)c1=O",
"source_props": {
"mutagenicity": 0.61,
"plogp": -0.54,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule C[C@H]1O/C(=N\\O)[C@@H](C)O1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1O/C(=N\\O)[C@@H](C)O1",
"source_props": {
"mutagenicity": 0.98,
"plogp": -3.17,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule CC1(C)[C@H]2C[C@@H]3OB(B4O[C@@H]5C[C@H]6C[C@H](C6(C)C)[C@@]5(C)O4)O[C@]3(C)[C@@H]1C2 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)[C@H]2C[C@@H]3OB(B4O[C@@H]5C[C@H]6C[C@H](C6(C)C)[C@@]5(C)O4)O[C@]3(C)[C@@H]1C2",
"source_props": {
"mutagenicity": 0.52,
"plogp": -2.98,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule C=CCCCO[C@H]1CCNC1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCCCO[C@H]1CCNC1",
"source_props": {
"mutagenicity": 0.91,
"plogp": -0.67,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1c1ccc(Br)cc1[N+](=O)[O-] to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1c1ccc(Br)cc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.58,
"plogp": -1.42,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1cnn(C[C@H](O)CSc2ccccn2)c1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1cnn(C[C@H](O)CSc2ccccn2)c1",
"source_props": {
"mutagenicity": 0.59,
"plogp": -0.58,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@H](n2c(NCCc3ccccc3)nc3c(O)ncnc32)[C@@H](O)[C@H]1O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@H](n2c(NCCc3ccccc3)nc3c(O)ncnc32)[C@@H](O)[C@H]1O",
"source_props": {
"mutagenicity": 0.56,
"plogp": -2.53,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC2(CC2)C1=O to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC2(CC2)C1=O",
"source_props": {
"mutagenicity": 0.51,
"plogp": -0.69,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C)on3)CC2=O)c1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C)on3)CC2=O)c1",
"source_props": {
"mutagenicity": 0.57,
"plogp": -0.72,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule C[C@H]1CN(CC(=O)NCc2n[nH]c(N)n2)C[C@@H](C)O1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1CN(CC(=O)NCc2n[nH]c(N)n2)C[C@@H](C)O1",
"source_props": {
"mutagenicity": 0.79,
"plogp": -2.58,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@H](O4)[C@@H]3C2=O)cc1[N+](=O)[O-] to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@H](O4)[C@@H]3C2=O)cc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.82,
"plogp": -2.5,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule Cc1noc(CN2CCN(c3c([N+](=O)[O-])c(C)nn3C)CC2)n1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1noc(CN2CCN(c3c([N+](=O)[O-])c(C)nn3C)CC2)n1",
"source_props": {
"mutagenicity": 0.69,
"plogp": -0.53,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CN[C@@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@H]1OC to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN[C@@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@H]1OC",
"source_props": {
"mutagenicity": 0.66,
"plogp": -1.54,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule CC(C)=CCC1=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)c2ccccc2C1=O to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)=CCC1=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)c2ccccc2C1=O",
"source_props": {
"mutagenicity": 0.76,
"plogp": -2.34,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule COc1cc([N+](=O)[O-])ccc1NC(=O)N1CCCCC[C@H]1c1cccc(C)c1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc([N+](=O)[O-])ccc1NC(=O)N1CCCCC[C@H]1c1cccc(C)c1",
"source_props": {
"mutagenicity": 0.69,
"plogp": -0.93,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule c1ccc2c(c1)nnn2CCc1nnn[nH]1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "c1ccc2c(c1)nnn2CCc1nnn[nH]1",
"source_props": {
"mutagenicity": 0.79,
"plogp": -0.9,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1",
"source_props": {
"mutagenicity": 0.78,
"plogp": -1.07,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule c1cc2nn[nH]c2cc1-c1nnn[nH]1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "c1cc2nn[nH]c2cc1-c1nnn[nH]1",
"source_props": {
"mutagenicity": 0.69,
"plogp": -1.69,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule CC[C@H]1O[C@H](O)C=CC1=O to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H]1O[C@H](O)C=CC1=O",
"source_props": {
"mutagenicity": 0.75,
"plogp": -2.54,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule CCOC[C@H]1CCCN(N)C1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC[C@H]1CCCN(N)C1",
"source_props": {
"mutagenicity": 0.77,
"plogp": -1.31,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule O=C1O[C@H](C(Cl)(Cl)Cl)N2CCC[C@H]12 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1O[C@H](C(Cl)(Cl)Cl)N2CCC[C@H]12",
"source_props": {
"mutagenicity": 0.95,
"plogp": -1.45,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule O=C(/C=C/c1ccc(Cl)cc1Cl)NCCCN1CCCCCC1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(/C=C/c1ccc(Cl)cc1Cl)NCCCN1CCCCCC1",
"source_props": {
"mutagenicity": 0.58,
"plogp": -0.8,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1Cc2ccccc2N1CCNC(=O)C[C@H]1NC(=O)NC1=O to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1Cc2ccccc2N1CCNC(=O)C[C@H]1NC(=O)NC1=O",
"source_props": {
"mutagenicity": 0.58,
"plogp": -1.59,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule NCC(F)(CN)C[C@@H]1CCOC1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCC(F)(CN)C[C@@H]1CCOC1",
"source_props": {
"mutagenicity": 0.78,
"plogp": -2.61,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule CC(=O)C[C@H]1C[C@H](C)C(=O)O1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)C[C@H]1C[C@H](C)C(=O)O1",
"source_props": {
"mutagenicity": 0.93,
"plogp": -1.5,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule Cc1cncc(O[C@H]2CCOC2)n1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cncc(O[C@H]2CCOC2)n1",
"source_props": {
"mutagenicity": 0.64,
"plogp": -0.97,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule O=C(CCN1CC1)OC[C@@H]1C[C@H]2C=C[C@H]1C2 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CCN1CC1)OC[C@@H]1C[C@H]2C=C[C@H]1C2",
"source_props": {
"mutagenicity": 0.62,
"plogp": -1.82,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule CO[C@@H]1O[C@@H](CN=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@@H]1O[C@@H](CN=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O",
"source_props": {
"mutagenicity": 0.99,
"plogp": -3.66,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule CC(C)CCON1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)CCON1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl",
"source_props": {
"mutagenicity": 0.69,
"plogp": -1.08,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule C[Si](C)(C)CCCNC(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[Si](C)(C)CCCNC(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2",
"source_props": {
"mutagenicity": 0.65,
"plogp": -1.72,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule COc1ccc2c(c1)NC(=O)[C@H]2N to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc2c(c1)NC(=O)[C@H]2N",
"source_props": {
"mutagenicity": 0.87,
"plogp": -0.67,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule COc1cc(=O)[nH]cc1[N+](=O)[O-] to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(=O)[nH]cc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.81,
"plogp": -0.72,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CC(C)S(=O)(=O)N1CCC(=O)C1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)S(=O)(=O)N1CCC(=O)C1",
"source_props": {
"mutagenicity": 0.61,
"plogp": -1.08,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule C[C@H](NC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1)[C@@H]1C[C@H]2CC[C@H]1C2 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](NC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1)[C@@H]1C[C@H]2CC[C@H]1C2",
"source_props": {
"mutagenicity": 0.93,
"plogp": -2.28,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule Cc1ccc(CN2CCCn3cccc3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc(CN2CCCn3cccc3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C",
"source_props": {
"mutagenicity": 0.64,
"plogp": -1.24,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule C[C@H]1CN(C(=O)C2=NN(C)C(=O)CC2)C[C@@H](C)O1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1CN(C(=O)C2=NN(C)C(=O)CC2)C[C@@H](C)O1",
"source_props": {
"mutagenicity": 0.9,
"plogp": -1.71,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule C[C@@](Br)([C@@H](O)c1ccc(N)cc1)S(C)(=O)=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@](Br)([C@@H](O)c1ccc(N)cc1)S(C)(=O)=O",
"source_props": {
"mutagenicity": 0.67,
"plogp": -0.99,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule Cc1cc(C)nc(N/N=C2\\C[C@@H]3C=CC[C@H]23)n1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(C)nc(N/N=C2\\C[C@@H]3C=CC[C@H]23)n1",
"source_props": {
"mutagenicity": 0.55,
"plogp": -0.54,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule O=C(Nc1ccc2c(c1)OCCCO2)c1ccc2noc(-c3ccccc3)c2c1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(Nc1ccc2c(c1)OCCCO2)c1ccc2noc(-c3ccccc3)c2c1",
"source_props": {
"mutagenicity": 0.54,
"plogp": -0.6,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule Cc1cc2c(c(N)nn2C)c(=O)n1C to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc2c(c(N)nn2C)c(=O)n1C",
"source_props": {
"mutagenicity": 0.57,
"plogp": -1.07,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule C=CCOc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1OC to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCOc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1OC",
"source_props": {
"mutagenicity": 0.53,
"plogp": -1.24,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule C#CC[C@@H]1NC(=O)N(C[C@@H](O)CO[C@H](C)c2ccc(Cl)cc2)C1=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C#CC[C@@H]1NC(=O)N(C[C@@H](O)CO[C@H](C)c2ccc(Cl)cc2)C1=O",
"source_props": {
"mutagenicity": 0.67,
"plogp": -1.13,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule COCCn1nnnc1[C@@]1(N2CCCC2)CCCN(C(=O)COc2ccc(F)cc2)C1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCn1nnnc1[C@@]1(N2CCCC2)CCCN(C(=O)COc2ccc(F)cc2)C1",
"source_props": {
"mutagenicity": 0.77,
"plogp": -0.75,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule COC(=O)C1=C[C@H](OC)O[C@@H]1OC to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)C1=C[C@H](OC)O[C@@H]1OC",
"source_props": {
"mutagenicity": 0.83,
"plogp": -2.68,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule CCC(=O)N[C@@H](O)C(Br)(Br)Br to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCC(=O)N[C@@H](O)C(Br)(Br)Br",
"source_props": {
"mutagenicity": 0.94,
"plogp": -1.23,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1",
"source_props": {
"mutagenicity": 0.53,
"plogp": -3.0,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule O=Cc1ccc(/C=N/Nc2nnn[nH]2)cc1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=Cc1ccc(/C=N/Nc2nnn[nH]2)cc1",
"source_props": {
"mutagenicity": 0.89,
"plogp": -0.84,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule Cc1cc([N+](=O)[O-])nn1Cn1nc([N+](=O)[O-])cc1C to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc([N+](=O)[O-])nn1Cn1nc([N+](=O)[O-])cc1C",
"source_props": {
"mutagenicity": 0.97,
"plogp": -0.65,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CC1=Nc2cccc([N+](=O)[O-])c2NC(=O)C1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1=Nc2cccc([N+](=O)[O-])c2NC(=O)C1",
"source_props": {
"mutagenicity": 0.69,
"plogp": -3.45,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule CCN(CCC#N)c1ccc([C@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)c(C)c1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(CCC#N)c1ccc([C@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)c(C)c1",
"source_props": {
"mutagenicity": 0.54,
"plogp": -3.54,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O",
"source_props": {
"mutagenicity": 0.8,
"plogp": -2.48,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule CC1=Nc2ccccc2N[C@H](c2ccc([N+](=O)[O-])cc2)C1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1=Nc2ccccc2N[C@H](c2ccc([N+](=O)[O-])cc2)C1",
"source_props": {
"mutagenicity": 0.69,
"plogp": -1.89,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule O=C1CNCSC1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1CNCSC1",
"source_props": {
"mutagenicity": 0.61,
"plogp": -2.92,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule COC(=O)C[C@H]1CN(CC(F)(F)F)CCO1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)C[C@H]1CN(CC(F)(F)F)CCO1",
"source_props": {
"mutagenicity": 0.86,
"plogp": -0.78,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule O=C1[C@@H]2[C@@H](C(=O)N1Nc1c(Cl)cc(Cl)cc1Cl)[C@H]1C=C[C@H]2C1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@@H]2[C@@H](C(=O)N1Nc1c(Cl)cc(Cl)cc1Cl)[C@H]1C=C[C@H]2C1",
"source_props": {
"mutagenicity": 0.55,
"plogp": -0.71,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule CCn1c(C)c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c2ccccc21 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCn1c(C)c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c2ccccc21",
"source_props": {
"mutagenicity": 0.58,
"plogp": -0.87,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule CC[C@H](F)[C@H]1CCCCN1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](F)[C@H]1CCCCN1",
"source_props": {
"mutagenicity": 0.74,
"plogp": -1.08,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule C=CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC",
"source_props": {
"mutagenicity": 0.79,
"plogp": -0.84,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC[C@@H]1CCCO1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC[C@@H]1CCCO1",
"source_props": {
"mutagenicity": 0.62,
"plogp": -0.97,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule Nc1nn2cc3c(nc2c1/N=N\\c1ccccc1)CCCCC3 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nn2cc3c(nc2c1/N=N\\c1ccccc1)CCCCC3",
"source_props": {
"mutagenicity": 0.91,
"plogp": -2.01,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule CNc1ccc([N+](=O)[O-])cc1C(=O)OCc1cc(=O)n(C)c(=O)n1C to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNc1ccc([N+](=O)[O-])cc1C(=O)OCc1cc(=O)n(C)c(=O)n1C",
"source_props": {
"mutagenicity": 0.65,
"plogp": -0.59,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule C=CCCN1C(=O)N[C@@](C)(COC)C1=O to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCCN1C(=O)N[C@@](C)(COC)C1=O",
"source_props": {
"mutagenicity": 0.83,
"plogp": -1.43,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule Nc1nccn1N to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nccn1N",
"source_props": {
"mutagenicity": 0.91,
"plogp": -2.51,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CC=C(C(C)C)[C@H]4O[C@@]34CC[C@H]21 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CC=C(C(C)C)[C@H]4O[C@@]34CC[C@H]21",
"source_props": {
"mutagenicity": 0.52,
"plogp": -0.74,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1[C@H](N=[N+]=[N-])[C@H](CN=[N+]=[N-])O[C@H](OCc2ccccc2)[C@@H]1N=[N+]=[N-] to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1[C@H](N=[N+]=[N-])[C@H](CN=[N+]=[N-])O[C@H](OCc2ccccc2)[C@@H]1N=[N+]=[N-]",
"source_props": {
"mutagenicity": 1.0,
"plogp": -1.26,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3ccco3)[C@H]2C1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3ccco3)[C@H]2C1",
"source_props": {
"mutagenicity": 0.52,
"plogp": -0.57,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule Cc1cc(NC(=O)Cn2c(C)nc3ccc(F)cc3c2=O)n([C@H]2CCS(=O)(=O)C2)n1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(NC(=O)Cn2c(C)nc3ccc(F)cc3c2=O)n([C@H]2CCS(=O)(=O)C2)n1",
"source_props": {
"mutagenicity": 0.52,
"plogp": -0.62,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule CN(C)CCN1C(=O)C[C@@](CC(=O)N(CC2CC2)C[C@@H]2CCCO2)(c2ccccc2F)C1=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)CCN1C(=O)C[C@@](CC(=O)N(CC2CC2)C[C@@H]2CCCO2)(c2ccccc2F)C1=O",
"source_props": {
"mutagenicity": 0.68,
"plogp": -0.57,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule CC(=O)Nc1ccc(NC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)cc1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)Nc1ccc(NC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)cc1",
"source_props": {
"mutagenicity": 0.57,
"plogp": -0.79,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule O=C(/C=C\\c1ccc(F)cc1[N+](=O)[O-])N[C@]1(CO)CCOC1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(/C=C\\c1ccc(F)cc1[N+](=O)[O-])N[C@]1(CO)CCOC1",
"source_props": {
"mutagenicity": 0.89,
"plogp": -1.09,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule Cc1scnc1C=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1scnc1C=O",
"source_props": {
"mutagenicity": 0.56,
"plogp": -0.99,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule Cc1nc(C)c(C(=O)N2CCc3ncc(-c4cnn(C(F)F)c4)n3CC2)s1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nc(C)c(C(=O)N2CCc3ncc(-c4cnn(C(F)F)c4)n3CC2)s1",
"source_props": {
"mutagenicity": 0.56,
"plogp": -3.0,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)n1cc(I)c([N+](=O)[O-])n1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)n1cc(I)c([N+](=O)[O-])n1",
"source_props": {
"mutagenicity": 0.86,
"plogp": -0.63,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule Cn1ncc2c(=N)n(N)cnc21 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1ncc2c(=N)n(N)cnc21",
"source_props": {
"mutagenicity": 0.88,
"plogp": -2.43,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc3c(c1)OCO3)[C@H]1CCCN12 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc3c(c1)OCO3)[C@H]1CCCN12",
"source_props": {
"mutagenicity": 0.68,
"plogp": -1.4,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule CN1CCCN(C(=O)c2nc3sccn3c2CN(C)[C@@H]2CCCc3ccccc32)CC1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN1CCCN(C(=O)c2nc3sccn3c2CN(C)[C@@H]2CCCc3ccccc32)CC1",
"source_props": {
"mutagenicity": 0.72,
"plogp": -2.6,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(N)=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(N)=O",
"source_props": {
"mutagenicity": 0.53,
"plogp": -3.27,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(O)c(O)c1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(O)c(O)c1",
"source_props": {
"mutagenicity": 0.56,
"plogp": -0.97,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc(N)cc1)=C2 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc(N)cc1)=C2",
"source_props": {
"mutagenicity": 0.66,
"plogp": -2.25,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc12 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc12",
"source_props": {
"mutagenicity": 0.76,
"plogp": -0.93,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule C=C(Cl)CN(CCN1CCOCC1)CC(=O)OC to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C(Cl)CN(CCN1CCOCC1)CC(=O)OC",
"source_props": {
"mutagenicity": 0.62,
"plogp": -0.58,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule C=CCNc1nnc(NCC=C)nn1 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCNc1nnc(NCC=C)nn1",
"source_props": {
"mutagenicity": 0.91,
"plogp": -1.33,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule COc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C(OC(C)=O)OC(C)=O)C=C[C@H]2O1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C(OC(C)=O)OC(C)=O)C=C[C@H]2O1",
"source_props": {
"mutagenicity": 0.59,
"plogp": -2.69,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule CN(C)[C@@H]1CN(S(=O)(=O)N2CCOCC2)C[C@H]1O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)[C@@H]1CN(S(=O)(=O)N2CCOCC2)C[C@H]1O",
"source_props": {
"mutagenicity": 0.68,
"plogp": -3.26,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule CCn1cc(N)nn1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCn1cc(N)nn1",
"source_props": {
"mutagenicity": 0.72,
"plogp": -1.58,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule C=C(C)C[C@H](C)C(=O)NCCCn1cnc2c(N)ncnc21 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C(C)C[C@H](C)C(=O)NCCCn1cnc2c(N)ncnc21",
"source_props": {
"mutagenicity": 0.8,
"plogp": -0.53,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CC[C@H]([N+](=O)[O-])[S@](=O)O to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H]([N+](=O)[O-])[S@](=O)O",
"source_props": {
"mutagenicity": 0.61,
"plogp": -3.28,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule O=C(CC[C@@H]1NC(=O)NC1=O)NCc1nncn1C1CCCCC1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CC[C@@H]1NC(=O)NC1=O)NCc1nncn1C1CCCCC1",
"source_props": {
"mutagenicity": 0.56,
"plogp": -1.35,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule Cn1cc([N+](=O)[O-])c(C(=O)N2CCN3CCC[C@@H]3C2)n1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1cc([N+](=O)[O-])c(C(=O)N2CCN3CCC[C@@H]3C2)n1",
"source_props": {
"mutagenicity": 0.87,
"plogp": -1.18,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule CCCn1cnnc1CNC(=O)C[C@H]1C(=O)NCCN1CC=C(C)C to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCn1cnnc1CNC(=O)C[C@H]1C(=O)NCCN1CC=C(C)C",
"source_props": {
"mutagenicity": 0.56,
"plogp": -1.52,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule Nc1ccn([C@H]2CC[C@H](CO)O2)c(=O)n1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ccn([C@H]2CC[C@H](CO)O2)c(=O)n1",
"source_props": {
"mutagenicity": 0.87,
"plogp": -2.33,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule Cc1nnnn1-c1cccc(NC(=O)C(=O)NCCCN2CCOCC2)c1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nnnn1-c1cccc(NC(=O)C(=O)NCCCN2CCOCC2)c1",
"source_props": {
"mutagenicity": 0.63,
"plogp": -0.84,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule O=C(Nc1ccc(I)cn1)[C@@H]1C[C@@H]1[N+](=O)[O-] to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(Nc1ccc(I)cn1)[C@@H]1C[C@@H]1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.77,
"plogp": -1.12,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)c1c(NC(=O)[C@@H]2CCCO2)sc2c1CCCCC2 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)c1c(NC(=O)[C@@H]2CCCO2)sc2c1CCCCC2",
"source_props": {
"mutagenicity": 0.6,
"plogp": -2.33,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule [O-][n+]1onc2cc(Cl)c3nonc3c21 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "[O-][n+]1onc2cc(Cl)c3nonc3c21",
"source_props": {
"mutagenicity": 0.98,
"plogp": -1.78,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule O=C(O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O",
"source_props": {
"mutagenicity": 0.74,
"plogp": -0.56,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O",
"source_props": {
"mutagenicity": 0.69,
"plogp": -3.55,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule C[C@]1(F)CCNC1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]1(F)CCNC1",
"source_props": {
"mutagenicity": 0.77,
"plogp": -2.22,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@H](n2cnc3c(SCc4ccccc4)nc(F)nc32)[C@H](O)[C@@H]1O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@H](n2cnc3c(SCc4ccccc4)nc(F)nc32)[C@H](O)[C@@H]1O",
"source_props": {
"mutagenicity": 0.62,
"plogp": -1.68,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule C[C@H]1CO[C@H](C)O1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1CO[C@H](C)O1",
"source_props": {
"mutagenicity": 1.0,
"plogp": -1.9,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"mutagenicity": 0.6,
"plogp": -1.62,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CC(=O)CCC(=O)O[C@@H]1[C@H](NOC(C)=O)[C@H](Sc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)CCC(=O)O[C@@H]1[C@H](NOC(C)=O)[C@H](Sc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21",
"source_props": {
"mutagenicity": 0.74,
"plogp": -0.76,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule CCS(=O)(=O)NC[C@H](C)NCCc1nc(C2CC2)no1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCS(=O)(=O)NC[C@H](C)NCCc1nc(C2CC2)no1",
"source_props": {
"mutagenicity": 0.61,
"plogp": -1.46,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3ccc4nc(CC(C)C)[nH]c4c3)c(=O)cc1[C@H](NC(C)=O)CC2 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3ccc4nc(CC(C)C)[nH]c4c3)c(=O)cc1[C@H](NC(C)=O)CC2",
"source_props": {
"mutagenicity": 0.59,
"plogp": -2.16,
"qed": 0.18
}
}
},
{
"instruction": "Modify the molecule CCn1c(N)nc2cc(C(=O)NCc3nc(-c4cnccn4)n[nH]3)cnc21 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCn1c(N)nc2cc(C(=O)NCc3nc(-c4cnccn4)n[nH]3)cnc21",
"source_props": {
"mutagenicity": 0.56,
"plogp": -0.9,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@]1(N)CC1(C)C to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@]1(N)CC1(C)C",
"source_props": {
"mutagenicity": 0.64,
"plogp": -1.75,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule CNCC/C(N)=N/O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNCC/C(N)=N/O",
"source_props": {
"mutagenicity": 0.71,
"plogp": -1.63,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)[C@@H](C)NC(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)[C@@H](C)NC(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"mutagenicity": 0.7,
"plogp": -2.3,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule COCCN1C(=O)/C(=C(\\C)NCC(C)(C)N2CCOCC2)C(=O)NC1=S to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCN1C(=O)/C(=C(\\C)NCC(C)(C)N2CCOCC2)C(=O)NC1=S",
"source_props": {
"mutagenicity": 0.59,
"plogp": -1.52,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule O=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCCC1)c1cccs1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCCC1)c1cccs1",
"source_props": {
"mutagenicity": 0.56,
"plogp": -1.56,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CCN(CC)CCNC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCC1)N(CC)C2=O to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(CC)CCNC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCC1)N(CC)C2=O",
"source_props": {
"mutagenicity": 0.6,
"plogp": -0.89,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule C=CCc1ccccc1OC[C@H](O)CN1C(=O)[C@@H]2CCCN2C1=O to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCc1ccccc1OC[C@H](O)CN1C(=O)[C@@H]2CCCN2C1=O",
"source_props": {
"mutagenicity": 0.62,
"plogp": -0.59,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1ccccc1N1C(=S)N[C@H]2CS(=O)(=O)C[C@H]21 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1ccccc1N1C(=S)N[C@H]2CS(=O)(=O)C[C@H]21",
"source_props": {
"mutagenicity": 0.55,
"plogp": -1.84,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule CC(C)COCCCNS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)COCCCNS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1",
"source_props": {
"mutagenicity": 0.98,
"plogp": -1.07,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule C=COCCN1c2ccc(O)cc2[C@@H](C(C)=O)[C@H]1C to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=COCCN1c2ccc(O)cc2[C@@H](C(C)=O)[C@H]1C",
"source_props": {
"mutagenicity": 0.61,
"plogp": -0.64,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule NC(=O)[C@H]1CSCN1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(=O)[C@H]1CSCN1",
"source_props": {
"mutagenicity": 0.81,
"plogp": -2.97,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule CCOc1ccc([N+](=O)[O-])cc1[C@H]1N=c2ccccc2=C2C(=O)N=C(SC)NN21 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1ccc([N+](=O)[O-])cc1[C@H]1N=c2ccccc2=C2C(=O)N=C(SC)NN21",
"source_props": {
"mutagenicity": 0.66,
"plogp": -1.02,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule [O-][n+]1onc2c3nc[nH]c3c3c(no[n+]3[O-])c21 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "[O-][n+]1onc2c3nc[nH]c3c3c(no[n+]3[O-])c21",
"source_props": {
"mutagenicity": 0.99,
"plogp": -3.57,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N[C@@H]1CS(=O)(=O)C[C@@H]1O to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N[C@@H]1CS(=O)(=O)C[C@@H]1O",
"source_props": {
"mutagenicity": 0.59,
"plogp": -1.43,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@H]12 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@H]12",
"source_props": {
"mutagenicity": 0.52,
"plogp": -1.1,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule C[C@H]1[C@@H](C)N(c2ncc([N+](=O)[O-])cc2Br)CC[S@@]1=O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1[C@@H](C)N(c2ncc([N+](=O)[O-])cc2Br)CC[S@@]1=O",
"source_props": {
"mutagenicity": 0.89,
"plogp": -1.51,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CN(C)c1cc[n+](-c2nc(NC(=O)C(F)(F)F)nc3c2ncn3[C@H]2C[C@H](O)[C@H](CO)O2)cc1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)c1cc[n+](-c2nc(NC(=O)C(F)(F)F)nc3c2ncn3[C@H]2C[C@H](O)[C@H](CO)O2)cc1",
"source_props": {
"mutagenicity": 0.81,
"plogp": -2.72,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule O=C(O)CCN1C(=O)NC(=O)C(Br)(Br)[C@@H]1O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)CCN1C(=O)NC(=O)C(Br)(Br)[C@@H]1O",
"source_props": {
"mutagenicity": 0.73,
"plogp": -2.45,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)N[C@@H]1CCS(=O)(=O)C1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)N[C@@H]1CCS(=O)(=O)C1",
"source_props": {
"mutagenicity": 0.63,
"plogp": -1.41,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule CNc1nc(N)c([N+](=O)[O-])c(NC)n1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNc1nc(N)c([N+](=O)[O-])c(NC)n1",
"source_props": {
"mutagenicity": 0.87,
"plogp": -1.12,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule NC(=O)c1c(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc2c1CCCCC2 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(=O)c1c(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc2c1CCCCC2",
"source_props": {
"mutagenicity": 0.69,
"plogp": -1.23,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule CC(C)(F)c1cc(N)on1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)(F)c1cc(N)on1",
"source_props": {
"mutagenicity": 0.66,
"plogp": -0.69,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule O=C(COc1ccc([S@](=O)C(F)(F)F)cc1[N+](=O)[O-])N[C@H]1CCS(=O)(=O)C1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(COc1ccc([S@](=O)C(F)(F)F)cc1[N+](=O)[O-])N[C@H]1CCS(=O)(=O)C1",
"source_props": {
"mutagenicity": 0.83,
"plogp": -1.5,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule C=CCN1CCN(C(=O)[C@H]2CCCO2)CC1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCN1CCN(C(=O)[C@H]2CCCO2)CC1",
"source_props": {
"mutagenicity": 0.73,
"plogp": -0.76,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule Cc1nnc([N+](=O)[O-])s1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nnc([N+](=O)[O-])s1",
"source_props": {
"mutagenicity": 0.98,
"plogp": -1.15,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule CCN1CCC[C@@H]1CNC(=O)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN1CCC[C@@H]1CNC(=O)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C",
"source_props": {
"mutagenicity": 0.61,
"plogp": -3.36,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule CN(C(=O)c1cccc(OCCN)c1)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C(=O)c1cccc(OCCN)c1)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1",
"source_props": {
"mutagenicity": 0.51,
"plogp": -2.53,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1/C(=N/O)c1nonc1N to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1/C(=N/O)c1nonc1N",
"source_props": {
"mutagenicity": 0.53,
"plogp": -0.85,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule O=C(CC[C@@H]1NC(=O)NC1=O)NCCCOC1CCCCC1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CC[C@@H]1NC(=O)NC1=O)NCCCOC1CCCCC1",
"source_props": {
"mutagenicity": 0.66,
"plogp": -0.74,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule CCN(CCn1cccn1)C(=O)[C@H](c1ccccc1)n1cnnn1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(CCn1cccn1)C(=O)[C@H](c1ccccc1)n1cnnn1",
"source_props": {
"mutagenicity": 0.63,
"plogp": -0.87,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule Cc1cnc(S[C@@H]2CCO[C@@H]2C)c([N+](=O)[O-])c1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cnc(S[C@@H]2CCO[C@@H]2C)c([N+](=O)[O-])c1",
"source_props": {
"mutagenicity": 0.85,
"plogp": -0.66,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule COc1cccc2c1Oc1cc([N+](=O)[O-])cc(N(C)C(C)=O)c1C=C2 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cccc2c1Oc1cc([N+](=O)[O-])cc(N(C)C(C)=O)c1C=C2",
"source_props": {
"mutagenicity": 0.94,
"plogp": -2.22,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule COC(=O)c1ccccc1N1C(=O)[C@H]2C(c3ccc([N+](=O)[O-])cc3)=NO[C@H]2C1=O to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)c1ccccc1N1C(=O)[C@H]2C(c3ccc([N+](=O)[O-])cc3)=NO[C@H]2C1=O",
"source_props": {
"mutagenicity": 0.58,
"plogp": -0.58,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule C[C@@H](Cn1cc([N+](=O)[O-])cn1)C(=O)Nc1ccc(N2CCOCC2)c2nonc12 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](Cn1cc([N+](=O)[O-])cn1)C(=O)Nc1ccc(N2CCOCC2)c2nonc12",
"source_props": {
"mutagenicity": 0.86,
"plogp": -0.73,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule CCCCn1c(C)c2c(c1C)C=CC(=C/C=C/c1ccc3ccccc3[n+]1C)C=C2 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCCn1c(C)c2c(c1C)C=CC(=C/C=C/c1ccc3ccccc3[n+]1C)C=C2",
"source_props": {
"mutagenicity": 0.63,
"plogp": -0.85,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1CN(S(C)(=O)=O)C(C)(C)CO1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1CN(S(C)(=O)=O)C(C)(C)CO1",
"source_props": {
"mutagenicity": 0.8,
"plogp": -1.8,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule CC1=CC2=Nc3cc(C)c(C)cc3N=C3C=C(C)C1CC23 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1=CC2=Nc3cc(C)c(C)cc3N=C3C=C(C)C1CC23",
"source_props": {
"mutagenicity": 0.58,
"plogp": -3.12,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule C[C@@H](O)c1nnnn1C to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](O)c1nnnn1C",
"source_props": {
"mutagenicity": 0.9,
"plogp": -2.24,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule CC[C@@H]1C[C@H](OC)CN1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@@H]1C[C@H](OC)CN1",
"source_props": {
"mutagenicity": 0.58,
"plogp": -1.57,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)NC(=O)[C@H]12 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)NC(=O)[C@H]12",
"source_props": {
"mutagenicity": 0.6,
"plogp": -1.8,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule Nc1ccc([C@H]2OCOC[C@@H]2O)cc1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ccc([C@H]2OCOC[C@@H]2O)cc1",
"source_props": {
"mutagenicity": 0.77,
"plogp": -1.46,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1C[C@H](c2nnc(CNCc3ccc4nonc4c3)n2C)C1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1C[C@H](c2nnc(CNCc3ccc4nonc4c3)n2C)C1",
"source_props": {
"mutagenicity": 0.75,
"plogp": -0.52,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule CC(C)=C[C@@H]1[C@@H](C(=O)NN2C(=O)NC3(CCCCC3)C2=O)C1(C)C to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)=C[C@@H]1[C@@H](C(=O)NN2C(=O)NC3(CCCCC3)C2=O)C1(C)C",
"source_props": {
"mutagenicity": 0.55,
"plogp": -1.0,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule CCOC(OCC)[C@@](CO)(OCc1ccc(OC)cc1)[C@H](O)[C@H]1COC(C)(C)O1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(OCC)[C@@](CO)(OCc1ccc(OC)cc1)[C@H](O)[C@H]1COC(C)(C)O1",
"source_props": {
"mutagenicity": 0.57,
"plogp": -1.43,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule COCc1noc(CCNC(=O)[C@H](c2ccccc2)n2cnnn2)n1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCc1noc(CCNC(=O)[C@H](c2ccccc2)n2cnnn2)n1",
"source_props": {
"mutagenicity": 0.69,
"plogp": -1.42,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule CN(C)/C=N\\S(=O)(=O)c1c([N+](=O)[O-])ncn1C to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)/C=N\\S(=O)(=O)c1c([N+](=O)[O-])ncn1C",
"source_props": {
"mutagenicity": 0.83,
"plogp": -2.18,
"qed": 0.32
}
}
},
{
"instruction": "Modify the molecule CC[C@H](NC(=O)OC(C)(C)C)/C(N)=N/O to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](NC(=O)OC(C)(C)C)/C(N)=N/O",
"source_props": {
"mutagenicity": 0.72,
"plogp": -0.54,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule CN(C)c1nc2n[nH]cc2c(=S)[nH]1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)c1nc2n[nH]cc2c(=S)[nH]1",
"source_props": {
"mutagenicity": 0.66,
"plogp": -1.7,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule CCOc1ccc(C(=O)N2CCN=Cc3cc([N+](=O)[O-])ccc32)cc1Br to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOc1ccc(C(=O)N2CCN=Cc3cc([N+](=O)[O-])ccc32)cc1Br",
"source_props": {
"mutagenicity": 0.54,
"plogp": -1.86,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@]3(CO)O2)c([N+](=O)[O-])c1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@]3(CO)O2)c([N+](=O)[O-])c1",
"source_props": {
"mutagenicity": 0.7,
"plogp": -2.94,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule N/N=C1\\C[C@@H]2CC[C@@]1(C(=O)O)C2 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N/N=C1\\C[C@@H]2CC[C@@]1(C(=O)O)C2",
"source_props": {
"mutagenicity": 0.57,
"plogp": -3.51,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule CC(C)C[C@H]1CCC[C@@]12NC(=O)NC2=O to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)C[C@H]1CCC[C@@]12NC(=O)NC2=O",
"source_props": {
"mutagenicity": 0.54,
"plogp": -1.82,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule C=C(C)CC1(F)CNC1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C(C)CC1(F)CNC1",
"source_props": {
"mutagenicity": 0.64,
"plogp": -1.46,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule Cc1cccc(Oc2cc([N+](=O)[O-])cc3c2C(=O)Nc2ccccc2O3)c1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cccc(Oc2cc([N+](=O)[O-])cc3c2C(=O)Nc2ccccc2O3)c1",
"source_props": {
"mutagenicity": 0.92,
"plogp": -0.78,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)[C@@](NC(C)=O)(OC)C(F)(F)F to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)[C@@](NC(C)=O)(OC)C(F)(F)F",
"source_props": {
"mutagenicity": 0.71,
"plogp": -1.35,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule C[C@H]1CCc2sc3nc(NCCOCCO)n4ncnc4c3c2C1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1CCc2sc3nc(NCCOCCO)n4ncnc4c3c2C1",
"source_props": {
"mutagenicity": 0.61,
"plogp": -0.54,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule N#Cc1c(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)sc2c1CCCCC2 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#Cc1c(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)sc2c1CCCCC2",
"source_props": {
"mutagenicity": 0.59,
"plogp": -1.84,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(Cl)cc1Cl to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(Cl)cc1Cl",
"source_props": {
"mutagenicity": 0.56,
"plogp": -0.75,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CO[C@@H]1[C@@H](CO)O[C@H](n2cnc3c(=S)[nH]c(N)nc32)[C@@H]1O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@@H]1[C@@H](CO)O[C@H](n2cnc3c(=S)[nH]c(N)nc32)[C@@H]1O",
"source_props": {
"mutagenicity": 0.68,
"plogp": -3.25,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule CN(C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N)[C@@H]1CCS(=O)(=O)C1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N)[C@@H]1CCS(=O)(=O)C1",
"source_props": {
"mutagenicity": 0.53,
"plogp": -0.87,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule OC[C@@H](O)CS to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H](O)CS",
"source_props": {
"mutagenicity": 0.77,
"plogp": -2.59,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1ccc([C@H]2c3cccn3CCCN2Cc2ccccc2[N+](=O)[O-])cc1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1ccc([C@H]2c3cccn3CCCN2Cc2ccccc2[N+](=O)[O-])cc1",
"source_props": {
"mutagenicity": 0.64,
"plogp": -1.82,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule O=C(/C=C/c1nc2ccccc2s1)N1CCCN(S(=O)(=O)N2CCOCC2)CC1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(/C=C/c1nc2ccccc2s1)N1CCCN(S(=O)(=O)N2CCOCC2)CC1",
"source_props": {
"mutagenicity": 0.66,
"plogp": -3.46,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule Cn1ccnc1Sc1ccc(/C=C2/CCCCc3c2nc2ccccc2c3C(=O)O)cc1[N+](=O)[O-] to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1ccnc1Sc1ccc(/C=C2/CCCCc3c2nc2ccccc2c3C(=O)O)cc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.55,
"plogp": -0.52,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule C/C(=N\\O)[C@@H]1/C(=N/O)C[C@H]2[C@H]1C2(C)C to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C/C(=N\\O)[C@@H]1/C(=N/O)C[C@H]2[C@H]1C2(C)C",
"source_props": {
"mutagenicity": 0.75,
"plogp": -2.07,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule COc1ccc(/C=N\\N=C2/NC(=O)[C@@H](CC(=O)O)S2)cc1OC to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(/C=N\\N=C2/NC(=O)[C@@H](CC(=O)O)S2)cc1OC",
"source_props": {
"mutagenicity": 0.57,
"plogp": -1.08,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule COC(=O)C1=CCCN(N=O)C1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)C1=CCCN(N=O)C1",
"source_props": {
"mutagenicity": 0.96,
"plogp": -1.59,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule CCCCOc1ccc(NC(=O)C2(OC)CCCCCC2)cc1C#N to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCCOc1ccc(NC(=O)C2(OC)CCCCCC2)cc1C#N",
"source_props": {
"mutagenicity": 0.65,
"plogp": -1.27,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule Cc1cc2c(c(N)n1)C(=O)NC2=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc2c(c(N)n1)C(=O)NC2=O",
"source_props": {
"mutagenicity": 0.79,
"plogp": -1.14,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule O=S1(=O)C=CC(=C(Cl)Cl)C1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=S1(=O)C=CC(=C(Cl)Cl)C1",
"source_props": {
"mutagenicity": 0.73,
"plogp": -1.85,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule CC1(C)O[C@H]2C=C[C@H](N)[C@H]2O1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)O[C@H]2C=C[C@H](N)[C@H]2O1",
"source_props": {
"mutagenicity": 0.9,
"plogp": -2.77,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1",
"source_props": {
"mutagenicity": 0.76,
"plogp": -1.49,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule Cc1cc[n+](-c2nc(O)[nH]c(=O)c2[N+](=O)[O-])cc1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc[n+](-c2nc(O)[nH]c(=O)c2[N+](=O)[O-])cc1",
"source_props": {
"mutagenicity": 0.59,
"plogp": -1.87,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule CCCCON/C(=N\\S(=O)(=O)c1nnc[nH]1)Nc1nc(C)cc(C)n1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCCON/C(=N\\S(=O)(=O)c1nnc[nH]1)Nc1nc(C)cc(C)n1",
"source_props": {
"mutagenicity": 0.77,
"plogp": -1.45,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule Cc1cn([C@H]2C[C@@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cn([C@H]2C[C@@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O",
"source_props": {
"mutagenicity": 0.99,
"plogp": -2.68,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1ncn(CCO)n1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1ncn(CCO)n1",
"source_props": {
"mutagenicity": 0.95,
"plogp": -1.82,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule C[C@@]12CCC/C(=N/N=C(/N)S)[C@@H]1C(=O)NC(=O)C2 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@]12CCC/C(=N/N=C(/N)S)[C@@H]1C(=O)NC(=O)C2",
"source_props": {
"mutagenicity": 0.7,
"plogp": -2.92,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule C=CCNc1nnc(S[C@@H]2CCOC2=O)s1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCNc1nnc(S[C@@H]2CCOC2=O)s1",
"source_props": {
"mutagenicity": 0.61,
"plogp": -0.86,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule COc1cc(/C=N\\Nc2nc3c(=O)[nH]cnc3[nH]2)ccc1O to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(/C=N\\Nc2nc3c(=O)[nH]cnc3[nH]2)ccc1O",
"source_props": {
"mutagenicity": 0.76,
"plogp": -0.67,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule COC(OC)[C@H](C)C#N to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(OC)[C@H](C)C#N",
"source_props": {
"mutagenicity": 0.51,
"plogp": -1.76,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule Oc1ccc2c(c1O)CNC[C@H]2O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Oc1ccc2c(c1O)CNC[C@H]2O",
"source_props": {
"mutagenicity": 0.57,
"plogp": -1.72,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule Cc1no[n+]([O-])c1COc1ccccc1C=O to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1no[n+]([O-])c1COc1ccccc1C=O",
"source_props": {
"mutagenicity": 0.78,
"plogp": -0.58,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N(C)C3)C2=O)cc1OC to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N(C)C3)C2=O)cc1OC",
"source_props": {
"mutagenicity": 0.54,
"plogp": -0.84,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule O=C(Nc1ccc(I)cn1)[C@H]1C[C@@H]1[N+](=O)[O-] to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(Nc1ccc(I)cn1)[C@H]1C[C@@H]1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.76,
"plogp": -1.12,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CCOP(=O)(OCC)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)n1nnc(C(=O)OC)c1C(=O)OC to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOP(=O)(OCC)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)n1nnc(C(=O)OC)c1C(=O)OC",
"source_props": {
"mutagenicity": 0.66,
"plogp": -0.62,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])C=C1SCCS1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])C=C1SCCS1",
"source_props": {
"mutagenicity": 0.74,
"plogp": -1.51,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule O=C(NCc1ccccc1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccccc3)CO[C@H]12 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NCc1ccccc1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccccc3)CO[C@H]12",
"source_props": {
"mutagenicity": 0.55,
"plogp": -1.17,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O)[C@H]1C=C[C@H]2C12CC2 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O)[C@H]1C=C[C@H]2C12CC2",
"source_props": {
"mutagenicity": 0.71,
"plogp": -3.29,
"qed": 0.27
}
}
},
{
"instruction": "Modify the molecule CC[C@@H]1CN(c2nnnn2CCCO[C@@H]2CCOC2)C[C@@H](CC)O1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@@H]1CN(c2nnnn2CCCO[C@@H]2CCOC2)C[C@@H](CC)O1",
"source_props": {
"mutagenicity": 0.95,
"plogp": -1.81,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule Cc1nnnn1[C@H](Cc1cccc(F)c1)C(=O)N1CCCN(Cc2cccs2)CC1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nnnn1[C@H](Cc1cccc(F)c1)C(=O)N1CCCN(Cc2cccs2)CC1",
"source_props": {
"mutagenicity": 0.73,
"plogp": -3.06,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule N#CCCN(CCC#N)[N+](=O)[O-] to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#CCCN(CCC#N)[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.92,
"plogp": -1.73,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule O=C(NO)c1ccc(O)c(O)c1O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NO)c1ccc(O)c(O)c1O",
"source_props": {
"mutagenicity": 0.92,
"plogp": -0.77,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule N[C@H]1CS(=O)(=O)C(Br)(Br)[C@@H]1O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N[C@H]1CS(=O)(=O)C(Br)(Br)[C@@H]1O",
"source_props": {
"mutagenicity": 0.72,
"plogp": -3.58,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule O=C(Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@H]2OS(=O)(=O)O[C@@H]12)c1ccccc1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@H]2OS(=O)(=O)O[C@@H]12)c1ccccc1",
"source_props": {
"mutagenicity": 0.69,
"plogp": -1.33,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule CC(=N/N)/C(C)=N/N=C(C)/C(C)=N/N to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=N/N)/C(C)=N/N=C(C)/C(C)=N/N",
"source_props": {
"mutagenicity": 0.85,
"plogp": -2.58,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule NC(=O)OC1CSC1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(=O)OC1CSC1",
"source_props": {
"mutagenicity": 0.74,
"plogp": -1.37,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule CC1(C)C(c2cccs2)=[N+]([O-])[C@@]2(CCCC/C2=N\\NC(N)=S)N1O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)C(c2cccs2)=[N+]([O-])[C@@]2(CCCC/C2=N\\NC(N)=S)N1O",
"source_props": {
"mutagenicity": 0.62,
"plogp": -1.8,
"qed": 0.32
}
}
},
{
"instruction": "Modify the molecule COC(=O)CNC[C@H]1CCCO1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)CNC[C@H]1CCCO1",
"source_props": {
"mutagenicity": 0.53,
"plogp": -1.05,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule COC[C@@H]1CNC[C@H](C)O1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC[C@@H]1CNC[C@H](C)O1",
"source_props": {
"mutagenicity": 0.98,
"plogp": -2.24,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule Cc1scnc1N to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1scnc1N",
"source_props": {
"mutagenicity": 0.65,
"plogp": -1.0,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(C)cc3[N+](=O)[O-])C(=O)[C@H]21 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(C)cc3[N+](=O)[O-])C(=O)[C@H]21",
"source_props": {
"mutagenicity": 0.76,
"plogp": -1.04,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule C=CC/N=C(\\NCc1ccco1)NC[C@@H]1CCCO1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CC/N=C(\\NCc1ccco1)NC[C@@H]1CCCO1",
"source_props": {
"mutagenicity": 0.67,
"plogp": -0.58,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule O=C(N[C@H]1CCN(c2ccc3nncn3n2)C1)OCCCc1cnc2ncnn2c1 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(N[C@H]1CCN(c2ccc3nncn3n2)C1)OCCCc1cnc2ncnn2c1",
"source_props": {
"mutagenicity": 0.72,
"plogp": -1.72,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule Fc1ccc(/C=N/NC2=NCCCCC2)cc1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Fc1ccc(/C=N/NC2=NCCCCC2)cc1",
"source_props": {
"mutagenicity": 0.62,
"plogp": -2.35,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1cc(Cl)ccc1O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1cc(Cl)ccc1O",
"source_props": {
"mutagenicity": 0.58,
"plogp": -2.89,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule CC(=O)[C@@H](C(=O)N(C)C)n1cnc2c(nnn2-c2ccc(C)c(C)c2)c1=O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)[C@@H](C(=O)N(C)C)n1cnc2c(nnn2-c2ccc(C)c(C)c2)c1=O",
"source_props": {
"mutagenicity": 0.59,
"plogp": -1.16,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule CCC[S@](=O)c1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCC[S@](=O)c1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1",
"source_props": {
"mutagenicity": 0.53,
"plogp": -3.01,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1ccc(-c2cn(O)c3c([n+]2=O)CCCCC3)cc1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1ccc(-c2cn(O)c3c([n+]2=O)CCCCC3)cc1",
"source_props": {
"mutagenicity": 0.9,
"plogp": -3.35,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule NCCn1nncc1CO to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCCn1nncc1CO",
"source_props": {
"mutagenicity": 0.82,
"plogp": -2.52,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule COCCNC(=O)[C@H]1C[C@@H](c2ccc(OC)c(OC)c2)NS(=O)(=O)N1C to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCNC(=O)[C@H]1C[C@@H](c2ccc(OC)c(OC)c2)NS(=O)(=O)N1C",
"source_props": {
"mutagenicity": 0.67,
"plogp": -1.9,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule COc1ccccc1NC(=O)CCNC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccccc1NC(=O)CCNC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12",
"source_props": {
"mutagenicity": 0.75,
"plogp": -1.4,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule COc1ccc2c(c1)[C@@H](NC(=O)NCCNS(C)(=O)=O)CC(C)(C)O2 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc2c(c1)[C@@H](NC(=O)NCCNS(C)(=O)=O)CC(C)(C)O2",
"source_props": {
"mutagenicity": 0.58,
"plogp": -0.61,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule O=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O",
"source_props": {
"mutagenicity": 0.63,
"plogp": -0.83,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule CS(=O)(=O)N1CCC[C@@H](NC(=O)C[C@@H]2NC(=O)NC2=O)C1 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CS(=O)(=O)N1CCC[C@@H](NC(=O)C[C@@H]2NC(=O)NC2=O)C1",
"source_props": {
"mutagenicity": 0.67,
"plogp": -3.08,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](OC(=O)c4ccc(OC(C)=O)cc4)[C@@H]4O[C@]4(COC(C)=O)[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](OC(=O)c4ccc(OC(C)=O)cc4)[C@@H]4O[C@]4(COC(C)=O)[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"mutagenicity": 0.53,
"plogp": -3.42,
"qed": 0.13
}
}
},
{
"instruction": "Modify the molecule OCc1cn(C[C@H]2OC[C@H](O)[C@H]2NCC2CC2)nn1 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OCc1cn(C[C@H]2OC[C@H](O)[C@H]2NCC2CC2)nn1",
"source_props": {
"mutagenicity": 0.67,
"plogp": -3.44,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule Cc1nc2nc(C)c(N)c(O)n2n1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nc2nc(C)c(N)c(O)n2n1",
"source_props": {
"mutagenicity": 0.59,
"plogp": -1.42,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1ccc(C2=Nc3cc(Cl)ccc3NC(c3ccccc3)=N2)cc1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1ccc(C2=Nc3cc(Cl)ccc3NC(c3ccccc3)=N2)cc1",
"source_props": {
"mutagenicity": 0.78,
"plogp": -0.69,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule O=C1[C@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1Br)[C@H]1C=C[C@H]2C12CC2 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1Br)[C@H]1C=C[C@H]2C12CC2",
"source_props": {
"mutagenicity": 0.8,
"plogp": -1.73,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule COCCNC(=O)[C@@H](N)C(C)C to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCNC(=O)[C@@H](N)C(C)C",
"source_props": {
"mutagenicity": 0.56,
"plogp": -0.98,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule Nc1nc(N2CCO[C@H]3CCCC[C@@H]32)ncc1[N+](=O)[O-] to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc(N2CCO[C@H]3CCCC[C@@H]32)ncc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.95,
"plogp": -1.24,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2cc(-c3ccccc3)nc3ccccc23)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2cc(-c3ccccc3)nc3ccccc23)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"mutagenicity": 0.65,
"plogp": -0.61,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1",
"source_props": {
"mutagenicity": 0.78,
"plogp": -1.07,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule C[C@H](/C(O)=N/C[C@@H]1C[C@H](F)CN1Cc1nccn1C)n1cncn1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](/C(O)=N/C[C@@H]1C[C@H](F)CN1Cc1nccn1C)n1cncn1",
"source_props": {
"mutagenicity": 0.58,
"plogp": -2.29,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule COCCNC(=O)c1nc(CC(=O)N2CCOCC2)no1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCNC(=O)c1nc(CC(=O)N2CCOCC2)no1",
"source_props": {
"mutagenicity": 0.56,
"plogp": -1.59,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule Cn1cc(Cl)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCCC3)n1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1cc(Cl)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCCC3)n1",
"source_props": {
"mutagenicity": 0.55,
"plogp": -2.25,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1ccc(NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c([N+](=O)[O-])c1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1ccc(NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c([N+](=O)[O-])c1",
"source_props": {
"mutagenicity": 0.93,
"plogp": -0.6,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule O=c1c([N+](=O)[O-])c(O)ccn1[C@H]1CCCCO1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c([N+](=O)[O-])c(O)ccn1[C@H]1CCCCO1",
"source_props": {
"mutagenicity": 0.82,
"plogp": -0.95,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule N#C[C@H]1CC(c2ccc(N)cc2)=NO1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#C[C@H]1CC(c2ccc(N)cc2)=NO1",
"source_props": {
"mutagenicity": 0.9,
"plogp": -0.75,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule N#Cc1ccnc(N2CCCO2)c1[N+](=O)[O-] to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#Cc1ccnc(N2CCCO2)c1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.97,
"plogp": -1.12,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule O=c1[nH]c2cc(F)c([N+](=O)[O-])c([N+](=O)[O-])c2nc1O to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1[nH]c2cc(F)c([N+](=O)[O-])c([N+](=O)[O-])c2nc1O",
"source_props": {
"mutagenicity": 0.93,
"plogp": -1.3,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule Cc1cc(-n2ncc(C#N)n2)nc(C)n1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(-n2ncc(C#N)n2)nc(C)n1",
"source_props": {
"mutagenicity": 0.66,
"plogp": -1.31,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule CC1(C)OCC(C(=O)O)CO1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)OCC(C(=O)O)CO1",
"source_props": {
"mutagenicity": 0.68,
"plogp": -0.98,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1cccc([C@@H]2c3cccn3CCCN2Cc2ccccc2[N+](=O)[O-])c1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1cccc([C@@H]2c3cccn3CCCN2Cc2ccccc2[N+](=O)[O-])c1",
"source_props": {
"mutagenicity": 0.66,
"plogp": -1.86,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule C=CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O",
"source_props": {
"mutagenicity": 0.56,
"plogp": -0.91,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule CONC(=O)[C@H](CC(C)C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CONC(=O)[C@H](CC(C)C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O",
"source_props": {
"mutagenicity": 0.81,
"plogp": -1.6,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1c(N2CCCCC[C@H]2c2ccco2)nc2sccn12 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1c(N2CCCCC[C@H]2c2ccco2)nc2sccn12",
"source_props": {
"mutagenicity": 0.86,
"plogp": -2.53,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule CCS(=O)(=O)NCCCNS(=O)(=O)C/C=C\\Cl to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCS(=O)(=O)NCCCNS(=O)(=O)C/C=C\\Cl",
"source_props": {
"mutagenicity": 0.95,
"plogp": -1.57,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule Cc1[nH]nc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)c1[N+](=O)[O-] to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1[nH]nc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)c1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.8,
"plogp": -1.14,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule C[C@]1(C(=O)NCCNc2cnccn2)CC1(Cl)Cl to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]1(C(=O)NCCNc2cnccn2)CC1(Cl)Cl",
"source_props": {
"mutagenicity": 0.64,
"plogp": -0.53,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule COc1cc([C@H]2NN(C)[C@@H]3C(=O)NC(=O)[C@@H]23)ccc1O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc([C@H]2NN(C)[C@@H]3C(=O)NC(=O)[C@@H]23)ccc1O",
"source_props": {
"mutagenicity": 0.76,
"plogp": -2.62,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule COc1ccc(Br)cc1/C=N/N=C1\\NC(=O)[C@@H](CC(=O)O)S1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(Br)cc1/C=N/N=C1\\NC(=O)[C@@H](CC(=O)O)S1",
"source_props": {
"mutagenicity": 0.67,
"plogp": -0.76,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule O=C(N[C@H]1C[C@H]2CC[C@H]1O2)c1ccc([N+](=O)[O-])c(O)c1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(N[C@H]1C[C@H]2CC[C@H]1O2)c1ccc([N+](=O)[O-])c(O)c1",
"source_props": {
"mutagenicity": 0.93,
"plogp": -2.01,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule COc1ccc(C)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCOCC3)nc(N)c21 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(C)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCOCC3)nc(N)c21",
"source_props": {
"mutagenicity": 0.53,
"plogp": -0.69,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1CCC[C@@H](C(F)(F)F)N1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1CCC[C@@H](C(F)(F)F)N1",
"source_props": {
"mutagenicity": 0.56,
"plogp": -1.59,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule COC(=O)c1ccc(OCC(=O)N[C@]2(C)CCS(=O)(=O)C2)c([N+](=O)[O-])c1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)c1ccc(OCC(=O)N[C@]2(C)CCS(=O)(=O)C2)c([N+](=O)[O-])c1",
"source_props": {
"mutagenicity": 0.56,
"plogp": -1.1,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule CC(C)Oc1ccc(C=NN=C2NC(=O)[C@H](CC(=O)O)S2)cc1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)Oc1ccc(C=NN=C2NC(=O)[C@H](CC(=O)O)S2)cc1",
"source_props": {
"mutagenicity": 0.59,
"plogp": -0.63,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule CCCOc1ccc(/C=C/[C@H]2NC(=O)NC(=O)[C@H]2[N+](=O)[O-])cc1OC to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCOc1ccc(/C=C/[C@H]2NC(=O)NC(=O)[C@H]2[N+](=O)[O-])cc1OC",
"source_props": {
"mutagenicity": 0.63,
"plogp": -1.18,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@@H](n2cnc3c(NCCc4ccc(O)c(O)c4)ncnc32)[C@@H](O)[C@@H]1O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@@H](n2cnc3c(NCCc4ccc(O)c(O)c4)ncnc32)[C@@H](O)[C@@H]1O",
"source_props": {
"mutagenicity": 0.76,
"plogp": -2.62,
"qed": 0.3
}
}
},
{
"instruction": "Modify the molecule Cc1nn(C)c2[nH]n[n+]([O-])c12 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nn(C)c2[nH]n[n+]([O-])c12",
"source_props": {
"mutagenicity": 0.62,
"plogp": -3.47,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)[C@]1(C#N)[C@H](/C=C\\c2ccccc2)C(OC)(OC)C1(OC)OC to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)[C@]1(C#N)[C@H](/C=C\\c2ccccc2)C(OC)(OC)C1(OC)OC",
"source_props": {
"mutagenicity": 0.56,
"plogp": -1.02,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CCc1ccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCc1ccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1",
"source_props": {
"mutagenicity": 0.61,
"plogp": -2.21,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"mutagenicity": 0.66,
"plogp": -2.25,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2c(F)cccc2F)CC3)cc1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2c(F)cccc2F)CC3)cc1",
"source_props": {
"mutagenicity": 0.67,
"plogp": -2.38,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule O=C([C@H]1CCOC1)N1CCN(CCF)CC1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C([C@H]1CCOC1)N1CCN(CCF)CC1",
"source_props": {
"mutagenicity": 0.95,
"plogp": -1.13,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule Oc1ccc2ccccc2c1CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Oc1ccc2ccccc2c1CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1",
"source_props": {
"mutagenicity": 0.52,
"plogp": -0.81,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@H]1N[C@H](C(=O)OC)CS1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@H]1N[C@H](C(=O)OC)CS1",
"source_props": {
"mutagenicity": 0.67,
"plogp": -2.82,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule Cc1noc(C)c1S(=O)(=O)N1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1noc(C)c1S(=O)(=O)N1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1",
"source_props": {
"mutagenicity": 0.59,
"plogp": -3.52,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule Cn1cc(N2CC[C@H](n3cc([N+](=O)[O-])cn3)C2=O)cn1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1cc(N2CC[C@H](n3cc([N+](=O)[O-])cn3)C2=O)cn1",
"source_props": {
"mutagenicity": 0.82,
"plogp": -1.61,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CC(C)[C@H](F)[C@H](N)C(=O)O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)[C@H](F)[C@H](N)C(=O)O",
"source_props": {
"mutagenicity": 0.61,
"plogp": -1.94,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule Cc1ccccc1[C@H]1CCN(CCNC(=O)NCCNS(C)(=O)=O)C1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccccc1[C@H]1CCN(CCNC(=O)NCCNS(C)(=O)=O)C1",
"source_props": {
"mutagenicity": 0.55,
"plogp": -0.69,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule CN(C)c1ccc(/C=N/Nc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)c1ccc(/C=N/Nc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1",
"source_props": {
"mutagenicity": 0.71,
"plogp": -3.28,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule O=C1CO[C@@]2(CCCN(Cc3ccnc4ccccc34)CC2)CN1c1ccc(F)cc1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1CO[C@@]2(CCCN(Cc3ccnc4ccccc34)CC2)CN1c1ccc(F)cc1",
"source_props": {
"mutagenicity": 0.61,
"plogp": -2.54,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1",
"source_props": {
"mutagenicity": 0.56,
"plogp": -1.44,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule O=c1c(-c2ccccc2F)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=c1c(-c2ccccc2F)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12",
"source_props": {
"mutagenicity": 0.65,
"plogp": -1.73,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule O=C(CC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O",
"source_props": {
"mutagenicity": 0.67,
"plogp": -2.34,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule CCc1nc2ccccc2c(=O)n1N1C[C@]1(C(=O)OC)[C@@H](CC(C)C)OC(C)=O to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCc1nc2ccccc2c(=O)n1N1C[C@]1(C(=O)OC)[C@@H](CC(C)C)OC(C)=O",
"source_props": {
"mutagenicity": 0.61,
"plogp": -1.45,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1Oc1ccccc1[N+](=O)[O-] to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1Oc1ccccc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.55,
"plogp": -2.9,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule O=C1[C@@H]2CCCCN2C(=O)N1C1CCC2(CC1)OCCO2 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@@H]2CCCCN2C(=O)N1C1CCC2(CC1)OCCO2",
"source_props": {
"mutagenicity": 0.54,
"plogp": -1.24,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule CCN(C(=O)[C@H](C)OC(=O)c1cccc([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(C(=O)[C@H](C)OC(=O)c1cccc([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1",
"source_props": {
"mutagenicity": 0.71,
"plogp": -0.78,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule Nc1cc[nH]c(=O)c1[N+](=O)[O-] to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1cc[nH]c(=O)c1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.6,
"plogp": -1.4,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule O[C@@H]1CO[C@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O[C@@H]1CO[C@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O",
"source_props": {
"mutagenicity": 0.59,
"plogp": -3.54,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule CN1CC2(CN(CCOCc3ccccc3)C2)OC[C@@H]1C(=O)N1CCCO1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN1CC2(CN(CCOCc3ccccc3)C2)OC[C@@H]1C(=O)N1CCCO1",
"source_props": {
"mutagenicity": 0.93,
"plogp": -2.08,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule Nc1nc(N(Cc2ccco2)C[C@H]2CCCO2)ncc1[N+](=O)[O-] to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc(N(Cc2ccco2)C[C@H]2CCCO2)ncc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.94,
"plogp": -0.53,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule Cc1ccc2c(c1)CC1(CN2C)C(=O)OC(C)(C)OC1=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc2c(c1)CC1(CN2C)C(=O)OC(C)(C)OC1=O",
"source_props": {
"mutagenicity": 0.77,
"plogp": -0.62,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@H]1CC(=O)NN(S(C)(=O)=O)C1 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@H]1CC(=O)NN(S(C)(=O)=O)C1",
"source_props": {
"mutagenicity": 0.94,
"plogp": -3.19,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1cccc(CN=c2cc(C(F)(F)F)[nH]c(=NCCCO)[nH]2)c1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1cccc(CN=c2cc(C(F)(F)F)[nH]c(=NCCCO)[nH]2)c1",
"source_props": {
"mutagenicity": 0.57,
"plogp": -0.95,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule O=C1NC(=O)C2(CCC(N3CCOCC3)CC2)N1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1NC(=O)C2(CCC(N3CCOCC3)CC2)N1",
"source_props": {
"mutagenicity": 0.53,
"plogp": -1.71,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule NCCCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCCCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O",
"source_props": {
"mutagenicity": 0.65,
"plogp": -1.98,
"qed": 0.32
}
}
},
{
"instruction": "Modify the molecule N#C[C@@H]1OC12CCOCC2 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#C[C@@H]1OC12CCOCC2",
"source_props": {
"mutagenicity": 0.64,
"plogp": -2.97,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule O=C(C[C@@H]1Nc2cccc3cccc(c23)NC1=O)Nc1cccc(C(F)(F)F)c1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(C[C@@H]1Nc2cccc3cccc(c23)NC1=O)Nc1cccc(C(F)(F)F)c1",
"source_props": {
"mutagenicity": 0.55,
"plogp": -1.56,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule C=CC[C@H](O)C(Cl)(Cl)Cl to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CC[C@H](O)C(Cl)(Cl)Cl",
"source_props": {
"mutagenicity": 0.98,
"plogp": -0.87,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule COc1cc(CCC(=O)N2CCO[C@@](COc3ccc(Cl)cc3)(CC(N)=O)C2)on1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(CCC(=O)N2CCO[C@@](COc3ccc(Cl)cc3)(CC(N)=O)C2)on1",
"source_props": {
"mutagenicity": 0.53,
"plogp": -0.69,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule CC1=C[C@H](O/C=C2/C(=O)O[C@H]3c4ccccc4C[C@H]23)OC1=O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1=C[C@H](O/C=C2/C(=O)O[C@H]3c4ccccc4C[C@H]23)OC1=O",
"source_props": {
"mutagenicity": 0.93,
"plogp": -1.25,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule OC[C@H]1[C@H]2CC[C@@H](O2)[C@H]1CO to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@H]1[C@H]2CC[C@@H](O2)[C@H]1CO",
"source_props": {
"mutagenicity": 0.58,
"plogp": -3.62,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule CO[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@@H](CNC(=O)C(F)(F)F)O1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@@H](CNC(=O)C(F)(F)F)O1",
"source_props": {
"mutagenicity": 0.84,
"plogp": -2.46,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1[C@H](OC(=O)c2ccccc2O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1[C@H](OC(=O)c2ccccc2O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O",
"source_props": {
"mutagenicity": 0.64,
"plogp": -2.28,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule N#Cc1cn(CCF)nc1[N+](=O)[O-] to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#Cc1cn(CCF)nc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.99,
"plogp": -1.26,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CCN(CC(=O)Nc1cccc(OC)c1)C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(CC(=O)Nc1cccc(OC)c1)C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1",
"source_props": {
"mutagenicity": 0.63,
"plogp": -1.12,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H]1O[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H]1O[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"mutagenicity": 0.86,
"plogp": -2.55,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1Br to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1Br",
"source_props": {
"mutagenicity": 0.63,
"plogp": -2.04,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule C=CCNC(=O)CSc1[nH]nc(C)c1[N+](=O)[O-] to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCNC(=O)CSc1[nH]nc(C)c1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.7,
"plogp": -0.87,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)[C@]1(C)O[C@@H]1C(=O)OC to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)[C@]1(C)O[C@@H]1C(=O)OC",
"source_props": {
"mutagenicity": 0.6,
"plogp": -1.86,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(F)cc1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(F)cc1",
"source_props": {
"mutagenicity": 0.85,
"plogp": -0.8,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule CN(C)S(=O)(=O)CCNS(=O)(=O)c1cccc(C(=O)NCCF)c1 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)S(=O)(=O)CCNS(=O)(=O)c1cccc(C(=O)NCCF)c1",
"source_props": {
"mutagenicity": 0.74,
"plogp": -1.09,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule SCN1CCOCC1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "SCN1CCOCC1",
"source_props": {
"mutagenicity": 0.66,
"plogp": -0.96,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@H]1O[C@@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@H]1O[C@@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"mutagenicity": 0.8,
"plogp": -2.92,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule C[C@@H](N(C)C(=O)Cn1cc([N+](=O)[O-])cn1)C(C)(C)O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](N(C)C(=O)Cn1cc([N+](=O)[O-])cn1)C(C)(C)O",
"source_props": {
"mutagenicity": 0.53,
"plogp": -1.46,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule CC(=O)Nc1ccc(Oc2cc([N+](=O)[O-])cc3c2C=Cc2ccccc2O3)cc1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)Nc1ccc(Oc2cc([N+](=O)[O-])cc3c2C=Cc2ccccc2O3)cc1",
"source_props": {
"mutagenicity": 0.93,
"plogp": -0.51,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule Cc1nnnn1/N=C\\c1ccc(O)c([C@H](c2ccc(O)cc2)c2cc(/C=N/n3nnnc3C)ccc2O)c1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nnnn1/N=C\\c1ccc(O)c([C@H](c2ccc(O)cc2)c2cc(/C=N/n3nnnc3C)ccc2O)c1",
"source_props": {
"mutagenicity": 0.62,
"plogp": -0.88,
"qed": 0.22
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)OC(C)=O to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)OC(C)=O",
"source_props": {
"mutagenicity": 0.62,
"plogp": -2.54,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule CN1CCO[C@H](C(=O)N2C[C@@H]3CCC[C@H]3C2)C1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN1CCO[C@H](C(=O)N2C[C@@H]3CCC[C@H]3C2)C1",
"source_props": {
"mutagenicity": 0.54,
"plogp": -1.72,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule NC(N)=NC(=O)c1nc(Cl)c(N)nc1N to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(N)=NC(=O)c1nc(Cl)c(N)nc1N",
"source_props": {
"mutagenicity": 0.74,
"plogp": -2.23,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)CNN to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)CNN",
"source_props": {
"mutagenicity": 0.56,
"plogp": -1.53,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule Cc1c(Br)c(C(=O)NN2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C23CC3)nn1C to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1c(Br)c(C(=O)NN2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C23CC3)nn1C",
"source_props": {
"mutagenicity": 0.62,
"plogp": -3.38,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule C#C[C@H](N)c1cccc([N+](=O)[O-])c1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C#C[C@H](N)c1cccc([N+](=O)[O-])c1",
"source_props": {
"mutagenicity": 0.67,
"plogp": -0.63,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule O=C1Nc2ccccc2/C1=N\\Nc1nnn[nH]1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1Nc2ccccc2/C1=N\\Nc1nnn[nH]1",
"source_props": {
"mutagenicity": 0.84,
"plogp": -1.46,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule CCCCCC(=O)O[C@H]1C=C2COC(=O)[C@@]2(O)[C@@]2(C)[C@@H](O)CCC(C)(C)[C@H]12 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCCCC(=O)O[C@H]1C=C2COC(=O)[C@@]2(O)[C@@]2(C)[C@@H](O)CCC(C)(C)[C@H]12",
"source_props": {
"mutagenicity": 0.54,
"plogp": -1.5,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule C=CCN1CN[C@@H](CCSC)C1=O to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCN1CN[C@@H](CCSC)C1=O",
"source_props": {
"mutagenicity": 0.71,
"plogp": -1.9,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule COCCNC(=O)c1c(N)n(N)c2nc3ccccc3nc12 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCNC(=O)c1c(N)n(N)c2nc3ccccc3nc12",
"source_props": {
"mutagenicity": 0.97,
"plogp": -0.71,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule COC(=O)/C=C1/SCC(=O)N1CC(=O)NC[C@H]1CCCO1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)/C=C1/SCC(=O)N1CC(=O)NC[C@H]1CCCO1",
"source_props": {
"mutagenicity": 0.57,
"plogp": -1.64,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule Nc1nc(-c2ncccn2)ns1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nc(-c2ncccn2)ns1",
"source_props": {
"mutagenicity": 0.52,
"plogp": -0.76,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule O=C1[C@@H]2[C@@H]3CCCN3C3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@@H]2[C@@H]3CCCN3C3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1",
"source_props": {
"mutagenicity": 0.57,
"plogp": -1.27,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule O=C(O[C@H]1CN2CCC1CC2)c1ccc([N+](=O)[O-])cc1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O[C@H]1CN2CCC1CC2)c1ccc([N+](=O)[O-])cc1",
"source_props": {
"mutagenicity": 0.8,
"plogp": -0.61,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule C=C/C=c1\\c(=C/C)c(O)c(C2=NNC(=O)/C2=C\\Nc2ccncc2)c(=O)n1C to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C/C=c1\\c(=C/C)c(O)c(C2=NNC(=O)/C2=C\\Nc2ccncc2)c(=O)n1C",
"source_props": {
"mutagenicity": 0.55,
"plogp": -2.28,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule Cc1cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1C to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1C",
"source_props": {
"mutagenicity": 0.7,
"plogp": -1.64,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule COc1cc(OC)c([N+](=O)[O-])cc1/C=N/N1C(=O)[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C1=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(OC)c([N+](=O)[O-])cc1/C=N/N1C(=O)[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C1=O",
"source_props": {
"mutagenicity": 0.9,
"plogp": -1.87,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(c(OC)c1OC)-c1ccc(NCc3ccccc3C(F)(F)F)c(=O)cc1[C@@H](NC(C)=O)CC2 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(NCc3ccccc3C(F)(F)F)c(=O)cc1[C@@H](NC(C)=O)CC2",
"source_props": {
"mutagenicity": 0.57,
"plogp": -1.42,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule NC(=O)C12CC(F)(C1)C2 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(=O)C12CC(F)(C1)C2",
"source_props": {
"mutagenicity": 0.68,
"plogp": -2.69,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])s1 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])s1",
"source_props": {
"mutagenicity": 0.96,
"plogp": -2.6,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/NCCc3ccc(O)cc3)C(=O)C[C@H]1C)C2=O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/NCCc3ccc(O)cc3)C(=O)C[C@H]1C)C2=O",
"source_props": {
"mutagenicity": 0.54,
"plogp": -0.73,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)COC(C)=O)[C@@H]1C[C@@H](NCCCO)C1=CCOC1=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)COC(C)=O)[C@@H]1C[C@@H](NCCCO)C1=CCOC1=O",
"source_props": {
"mutagenicity": 0.53,
"plogp": -1.39,
"qed": 0.21
}
}
},
{
"instruction": "Modify the molecule O[C@H]1c2cc3ccc4cccc5ccc(c2[C@H](O)[C@@H](O)[C@@H]1O)c3c45 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O[C@H]1c2cc3ccc4cccc5ccc(c2[C@H](O)[C@@H](O)[C@@H]1O)c3c45",
"source_props": {
"mutagenicity": 0.83,
"plogp": -0.61,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1)[C@H]1C=C[C@H]2C12CC2 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1)[C@H]1C=C[C@H]2C12CC2",
"source_props": {
"mutagenicity": 0.97,
"plogp": -3.12,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule CCc1nccn1CCOc1cc(CN2CCN(C(=O)COC)C[C@@](O)(COc3ccc(F)cc3)C2)ccc1OC to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCc1nccn1CCOc1cc(CN2CCN(C(=O)COC)C[C@@](O)(COc3ccc(F)cc3)C2)ccc1OC",
"source_props": {
"mutagenicity": 0.53,
"plogp": -3.37,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule Cc1nn(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)c(=O)c2ccccc12 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nn(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)c(=O)c2ccccc12",
"source_props": {
"mutagenicity": 0.79,
"plogp": -0.75,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c1C to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c1C",
"source_props": {
"mutagenicity": 0.52,
"plogp": -0.61,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule C=C(F)F to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C(F)F",
"source_props": {
"mutagenicity": 0.74,
"plogp": -0.97,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule C[C@H]1CN(c2cnns2)C[C@@H](C)O1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1CN(c2cnns2)C[C@@H](C)O1",
"source_props": {
"mutagenicity": 0.95,
"plogp": -1.82,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule Cc1csc2c(=O)n3c(nc12)CCN(Cc1ccccc1C(F)(F)F)CC3 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1csc2c(=O)n3c(nc12)CCN(Cc1ccccc1C(F)(F)F)CC3",
"source_props": {
"mutagenicity": 0.65,
"plogp": -1.85,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule NNCCN1CCCCC1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NNCCN1CCCCC1",
"source_props": {
"mutagenicity": 0.82,
"plogp": -0.54,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule Nc1c(N2CCCCCC2)cc(NCCO)c2c1C(=O)c1ccccc1C2=O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1c(N2CCCCCC2)cc(NCCO)c2c1C(=O)c1ccccc1C2=O",
"source_props": {
"mutagenicity": 0.79,
"plogp": -2.35,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CNC(=O)c1nc(CN=[N+]=[N-])no1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC(=O)c1nc(CN=[N+]=[N-])no1",
"source_props": {
"mutagenicity": 1.0,
"plogp": -1.66,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule O=C1C=C(O)/C(=N\\O)C=C1NO to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1C=C(O)/C(=N\\O)C=C1NO",
"source_props": {
"mutagenicity": 0.91,
"plogp": -2.47,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule COC(=O)CN(CN1C(=O)NC2(C1=O)[C@H](C)CCC[C@H]2C)CC(F)(F)F to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)CN(CN1C(=O)NC2(C1=O)[C@H](C)CCC[C@H]2C)CC(F)(F)F",
"source_props": {
"mutagenicity": 0.67,
"plogp": -1.65,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@H]1CCCN12 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@H]1CCCN12",
"source_props": {
"mutagenicity": 0.6,
"plogp": -1.78,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule CCS(=O)(=O)C[C@H](C)Nc1ccc([N+](=O)[O-])cn1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCS(=O)(=O)C[C@H](C)Nc1ccc([N+](=O)[O-])cn1",
"source_props": {
"mutagenicity": 0.91,
"plogp": -0.6,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)O[C@H](C)C(N)=O)C2=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)O[C@H](C)C(N)=O)C2=O",
"source_props": {
"mutagenicity": 0.56,
"plogp": -2.52,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule COc1ccc(O)c(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(O)c(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c1",
"source_props": {
"mutagenicity": 0.59,
"plogp": -1.4,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule C/C(=N\\N=C1/CCCCCN1)c1ccc(Br)cc1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C/C(=N\\N=C1/CCCCCN1)c1ccc(Br)cc1",
"source_props": {
"mutagenicity": 0.57,
"plogp": -2.26,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule COC1(C(=O)Nc2ccc(OCCCN(C)C)cc2)CCCCCC1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC1(C(=O)Nc2ccc(OCCCN(C)C)cc2)CCCCCC1",
"source_props": {
"mutagenicity": 0.66,
"plogp": -1.57,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1",
"source_props": {
"mutagenicity": 0.68,
"plogp": -2.78,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule COCCNC(=O)CN(C)S(=O)(=O)N1CCC[C@@H](C)C1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCNC(=O)CN(C)S(=O)(=O)N1CCC[C@@H](C)C1",
"source_props": {
"mutagenicity": 0.87,
"plogp": -1.43,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@@H]3CCOC3=O)ccc2Cl)C[C@@H](C)O1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@@H]3CCOC3=O)ccc2Cl)C[C@@H](C)O1",
"source_props": {
"mutagenicity": 0.52,
"plogp": -0.87,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule NC[C@H]1CCC[C@H](F)C1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC[C@H]1CCC[C@H](F)C1",
"source_props": {
"mutagenicity": 0.72,
"plogp": -0.99,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)c5cccs5)CO[C@H]34)n2)cc1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)c5cccs5)CO[C@H]34)n2)cc1",
"source_props": {
"mutagenicity": 0.68,
"plogp": -0.6,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule Cn1ccnc1[C@@H]1C[C@@H](N)CCO1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1ccnc1[C@@H]1C[C@@H](N)CCO1",
"source_props": {
"mutagenicity": 0.89,
"plogp": -1.97,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule Nc1nnc(N)c(N)c1N to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nnc(N)c(N)c1N",
"source_props": {
"mutagenicity": 0.83,
"plogp": -2.73,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule O=C(NCCCN1CCOCC1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NCCCN1CCOCC1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F",
"source_props": {
"mutagenicity": 0.59,
"plogp": -1.84,
"qed": 0.38
}
}
},
{
"instruction": "Modify the molecule COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O",
"source_props": {
"mutagenicity": 0.7,
"plogp": -1.84,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule Cc1cnc(NN)cn1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cnc(NN)cn1",
"source_props": {
"mutagenicity": 0.9,
"plogp": -0.86,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule CCCCOc1ccc(NC(=O)C2(OC)CCCCCC2)cc1C to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCCOc1ccc(NC(=O)C2(OC)CCCCCC2)cc1C",
"source_props": {
"mutagenicity": 0.62,
"plogp": -0.76,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)[C@@H](OC(C)=O)P(=O)(OCC)OCC to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)[C@@H](OC(C)=O)P(=O)(OCC)OCC",
"source_props": {
"mutagenicity": 0.54,
"plogp": -0.63,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N(C)C(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N(C)C(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"source_props": {
"mutagenicity": 0.54,
"plogp": -2.97,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule O=C(NCC1(N2CCOCC2)CCCCC1)[C@H]1C[C@H]1[N+](=O)[O-] to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NCC1(N2CCOCC2)CCCCC1)[C@H]1C[C@H]1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.53,
"plogp": -1.59,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CN(C)CCNc1c(NC[C@H](O)CN2CCOCC2)c(=O)c1=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)CCNc1c(NC[C@H](O)CN2CCOCC2)c(=O)c1=O",
"source_props": {
"mutagenicity": 0.56,
"plogp": -2.66,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule COC(CN=[N+]=[N-])OC to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(CN=[N+]=[N-])OC",
"source_props": {
"mutagenicity": 1.0,
"plogp": -1.51,
"qed": 0.25
}
}
},
{
"instruction": "Modify the molecule Cn1cccc1C(=O)N1CCO[C@H](Cn2nnc3c(N4CCCC4)ncnc32)C1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1cccc1C(=O)N1CCO[C@H](Cn2nnc3c(N4CCCC4)ncnc32)C1",
"source_props": {
"mutagenicity": 0.78,
"plogp": -1.29,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@@H]3c1cccc(O)c1)C2=O to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@@H]3c1cccc(O)c1)C2=O",
"source_props": {
"mutagenicity": 0.6,
"plogp": -1.31,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule C[C@@H](CCN1CCOCC1)NS(=O)(=O)c1cccc(C(=O)NCCF)c1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](CCN1CCOCC1)NS(=O)(=O)c1cccc(C(=O)NCCF)c1",
"source_props": {
"mutagenicity": 0.71,
"plogp": -0.65,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O",
"source_props": {
"mutagenicity": 0.74,
"plogp": -1.12,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule O=C(O)C(F)(F)[C@@H]1CCCO1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)C(F)(F)[C@@H]1CCCO1",
"source_props": {
"mutagenicity": 0.53,
"plogp": -1.48,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@@H]1C[C@H]2CC[C@H]1O2 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@@H]1C[C@H]2CC[C@H]1O2",
"source_props": {
"mutagenicity": 0.97,
"plogp": -0.74,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule Cn1c(O)c(CCNCc2nnc([C@H]3C[C@@H](N)C3)n2C2CC2)cnc1=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1c(O)c(CCNCc2nnc([C@H]3C[C@@H](N)C3)n2C2CC2)cnc1=O",
"source_props": {
"mutagenicity": 0.52,
"plogp": -1.76,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule N[C@H]1CCCC[C@@H]1N/C=C1/C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N[C@H]1CCCC[C@@H]1N/C=C1/C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O",
"source_props": {
"mutagenicity": 0.76,
"plogp": -0.94,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule Cc1ccc2[nH]c(CCC(=O)N[C@@H]3COCC[C@@H]3OCCO)nc2c1C to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc2[nH]c(CCC(=O)N[C@@H]3COCC[C@@H]3OCCO)nc2c1C",
"source_props": {
"mutagenicity": 0.57,
"plogp": -1.07,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](COC(=O)c3ccccc3)O2)c(=O)nc1N to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](COC(=O)c3ccccc3)O2)c(=O)nc1N",
"source_props": {
"mutagenicity": 0.98,
"plogp": -0.92,
"qed": 0.37
}
}
},
{
"instruction": "Modify the molecule COc1ccc2c(c1)[C@@H]1C=C[C@@H]2[C@H]2C=C[C@H]12 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc2c(c1)[C@@H]1C=C[C@@H]2[C@H]2C=C[C@H]12",
"source_props": {
"mutagenicity": 0.62,
"plogp": -1.13,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule O=C1OC[C@H]2NCCC[C@H]12 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1OC[C@H]2NCCC[C@H]12",
"source_props": {
"mutagenicity": 0.53,
"plogp": -2.44,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule C=CCSc1nnc2c(n1)O[C@H](c1cccc([N+](=O)[O-])c1)Nc1ccc(Br)cc1-2 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCSc1nnc2c(n1)O[C@H](c1cccc([N+](=O)[O-])c1)Nc1ccc(Br)cc1-2",
"source_props": {
"mutagenicity": 0.77,
"plogp": -1.93,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule CC(C)(C)OC(=O)N[C@H](Cc1cn(CCCN)nn1)C(=O)NS(C)(=O)=O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)(C)OC(=O)N[C@H](Cc1cn(CCCN)nn1)C(=O)NS(C)(=O)=O",
"source_props": {
"mutagenicity": 0.56,
"plogp": -2.22,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule O=C(CCn1cnnn1)Nn1nnc2ccccc21 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CCn1cnnn1)Nn1nnc2ccccc21",
"source_props": {
"mutagenicity": 0.82,
"plogp": -1.42,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H]2COC3(CCCCC3)O2)cc1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H]2COC3(CCCCC3)O2)cc1",
"source_props": {
"mutagenicity": 0.89,
"plogp": -0.54,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule CC1=N[C@H](C)O[C@@H]1C to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1=N[C@H](C)O[C@@H]1C",
"source_props": {
"mutagenicity": 0.81,
"plogp": -2.45,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@H]1[C@]2(C)CC[C@@H](O2)[C@@]1(C)C(=O)OC to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@H]1[C@]2(C)CC[C@@H](O2)[C@@]1(C)C(=O)OC",
"source_props": {
"mutagenicity": 0.59,
"plogp": -3.09,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule O=C(NCC(F)(F)F)[C@@H]1CCCN1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NCC(F)(F)F)[C@@H]1CCCN1",
"source_props": {
"mutagenicity": 0.73,
"plogp": -0.99,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule CNc1ncc(N)cn1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNc1ncc(N)cn1",
"source_props": {
"mutagenicity": 0.56,
"plogp": -0.79,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule CS(=O)(=O)N1CCN(N=O)CC1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CS(=O)(=O)N1CCN(N=O)CC1",
"source_props": {
"mutagenicity": 0.99,
"plogp": -1.62,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule C[C@]1(F)CCCN(C[C@H]2CCOC2)C1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]1(F)CCCN(C[C@H]2CCOC2)C1",
"source_props": {
"mutagenicity": 0.77,
"plogp": -1.01,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule CC1(C)[C@]2(C)CC[C@]1(C(=O)Nc1ccccc1[N+](=O)[O-])OC2=O to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)[C@]2(C)CC[C@]1(C(=O)Nc1ccccc1[N+](=O)[O-])OC2=O",
"source_props": {
"mutagenicity": 0.76,
"plogp": -0.79,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule CCOC[C@H]1CCNC1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC[C@H]1CCNC1",
"source_props": {
"mutagenicity": 0.55,
"plogp": -0.88,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@H](Cc1ccccc1)N1C[C@@H]1C(N)=O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@H](Cc1ccccc1)N1C[C@@H]1C(N)=O",
"source_props": {
"mutagenicity": 0.74,
"plogp": -1.62,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule CNc1cc(N2CCC[C@@H]2CNc2c([N+](=O)[O-])c(C)nn2C)ncn1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNc1cc(N2CCC[C@@H]2CNc2c([N+](=O)[O-])c(C)nn2C)ncn1",
"source_props": {
"mutagenicity": 0.65,
"plogp": -0.78,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1CCCN(c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2[N+](=O)[O-])C1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1CCCN(c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2[N+](=O)[O-])C1",
"source_props": {
"mutagenicity": 0.53,
"plogp": -0.97,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule Cc1cccnc1NCCNC(=O)[C@H]1C=CCN1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cccnc1NCCNC(=O)[C@H]1C=CCN1",
"source_props": {
"mutagenicity": 0.72,
"plogp": -1.48,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule CCC(COC(=O)CCN1CC1)(COC(=O)CCN1CC1)COC(=O)CCN1CC1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCC(COC(=O)CCN1CC1)(COC(=O)CCN1CC1)COC(=O)CCN1CC1",
"source_props": {
"mutagenicity": 0.62,
"plogp": -0.93,
"qed": 0.19
}
}
},
{
"instruction": "Modify the molecule C[C@@H](OC(=O)C1=COCCO1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H](OC(=O)C1=COCCO1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F",
"source_props": {
"mutagenicity": 0.57,
"plogp": -0.83,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule Cc1nnnn1[C@H](C(=O)NCCn1cncn1)c1ccccc1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nnnn1[C@H](C(=O)NCCn1cncn1)c1ccccc1",
"source_props": {
"mutagenicity": 0.51,
"plogp": -1.52,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule C[S@@](=O)(=S)OCCCCCCO[S@](C)(=O)=S to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[S@@](=O)(=S)OCCCCCCO[S@](C)(=O)=S",
"source_props": {
"mutagenicity": 0.9,
"plogp": -1.63,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule Cn1c(=O)[nH]c(=O)c2c1nc1n2C[C@@H](COc2ccc([N+](=O)[O-])cc2)O1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1c(=O)[nH]c(=O)c2c1nc1n2C[C@@H](COc2ccc([N+](=O)[O-])cc2)O1",
"source_props": {
"mutagenicity": 0.89,
"plogp": -1.59,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(C)=O)c1ccnc2ccc(OC)cc12 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(C)=O)c1ccnc2ccc(OC)cc12",
"source_props": {
"mutagenicity": 0.58,
"plogp": -0.8,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule Cc1cc(C)n(CCCNC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)n1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(C)n(CCCNC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)n1",
"source_props": {
"mutagenicity": 0.6,
"plogp": -1.61,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1OCO[C@@H]1[C@H]1OCO[C@H]1C to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1OCO[C@@H]1[C@H]1OCO[C@H]1C",
"source_props": {
"mutagenicity": 0.9,
"plogp": -2.93,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule CC(C)(C)[C@H]1N[C@H](C(=O)O)CS1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)(C)[C@H]1N[C@H](C(=O)O)CS1",
"source_props": {
"mutagenicity": 0.52,
"plogp": -1.9,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule O=C(C[C@@H]1C[C@H]2O[C@H](CNC3Cc4ccccc4C3)[C@@H](O)[C@H]2O1)N1CCS(=O)(=O)CC1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(C[C@@H]1C[C@H]2O[C@H](CNC3Cc4ccccc4C3)[C@@H](O)[C@H]2O1)N1CCS(=O)(=O)CC1",
"source_props": {
"mutagenicity": 0.57,
"plogp": -3.17,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule Cc1c(C(=O)N2Cc3cncn3[C@@H](C(=O)N3CCCO3)C2)oc2ccccc12 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1c(C(=O)N2Cc3cncn3[C@@H](C(=O)N3CCCO3)C2)oc2ccccc12",
"source_props": {
"mutagenicity": 0.8,
"plogp": -0.57,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule CCCn1c(=O)cc(NN)[nH]c1=O to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCn1c(=O)cc(NN)[nH]c1=O",
"source_props": {
"mutagenicity": 0.76,
"plogp": -1.79,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule CCS(=O)(=O)C1(C(N)=S)CCC1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCS(=O)(=O)C1(C(N)=S)CCC1",
"source_props": {
"mutagenicity": 0.58,
"plogp": -1.31,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@]12CCc3ccccc3[C@@H]1O2 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@]12CCc3ccccc3[C@@H]1O2",
"source_props": {
"mutagenicity": 0.89,
"plogp": -0.9,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule CN1NC(=N)/C(=N\\Nc2ccc(Cl)cc2)C1=N to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN1NC(=N)/C(=N\\Nc2ccc(Cl)cc2)C1=N",
"source_props": {
"mutagenicity": 0.78,
"plogp": -0.58,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule COc1ccc2nc3sc(C(=O)N4CCCCCC4)cc3cc2c1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc2nc3sc(C(=O)N4CCCCCC4)cc3cc2c1",
"source_props": {
"mutagenicity": 0.59,
"plogp": -0.91,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule COCCN(CC(=O)NC[C@H]1CCCO1)C(=O)CCC(=O)Nc1cc(C)ccn1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCN(CC(=O)NC[C@H]1CCCO1)C(=O)CCC(=O)Nc1cc(C)ccn1",
"source_props": {
"mutagenicity": 0.54,
"plogp": -0.71,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule N#Cc1ccc(NCC(=O)N2CC(NS(N)(=O)=O)C2)cc1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#Cc1ccc(NCC(=O)N2CC(NS(N)(=O)=O)C2)cc1",
"source_props": {
"mutagenicity": 0.56,
"plogp": -1.58,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@@]12C[C@H]3CC[C@]1(C)[C@@]3(C)CO2 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@@]12C[C@H]3CC[C@]1(C)[C@@]3(C)CO2",
"source_props": {
"mutagenicity": 0.61,
"plogp": -3.02,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\\NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\\NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.95,
"plogp": -0.71,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CN(C)CCN(C[C@H]1CCCO1)C(=O)CN1CCS(=O)(=O)CC1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)CCN(C[C@H]1CCCO1)C(=O)CN1CCS(=O)(=O)CC1",
"source_props": {
"mutagenicity": 0.65,
"plogp": -2.06,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule C[C@]1(C(=O)NOCCO)[C@H]2Cc3ccccc3[C@H]21 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@]1(C(=O)NOCCO)[C@H]2Cc3ccccc3[C@H]21",
"source_props": {
"mutagenicity": 0.81,
"plogp": -1.79,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule C=CC(=O)N[C@]1(COC)CCOC1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CC(=O)N[C@]1(COC)CCOC1",
"source_props": {
"mutagenicity": 0.51,
"plogp": -2.26,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule CCCC(=O)[C@H]1C[C@@H](CC)OC1=O to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCCC(=O)[C@H]1C[C@@H](CC)OC1=O",
"source_props": {
"mutagenicity": 0.69,
"plogp": -0.98,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)C1=NN(N=O)[C@H]2C(=O)N(c3c(Cl)cccc3Cl)C(=O)[C@H]12 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)C1=NN(N=O)[C@H]2C(=O)N(c3c(Cl)cccc3Cl)C(=O)[C@H]12",
"source_props": {
"mutagenicity": 0.79,
"plogp": -1.09,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule CCSc1nnc2c(n1)O[C@H](/C=C\\c1ccc([N+](=O)[O-])o1)Nc1ccccc1-2 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCSc1nnc2c(n1)O[C@H](/C=C\\c1ccc([N+](=O)[O-])o1)Nc1ccccc1-2",
"source_props": {
"mutagenicity": 0.95,
"plogp": -2.85,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule CCC(Br)(Br)C=O to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCC(Br)(Br)C=O",
"source_props": {
"mutagenicity": 0.96,
"plogp": -1.13,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule COc1cc(N2CCCN(C(=O)C(C)(C)C)CC2)ccc1[N+](=O)[O-] to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(N2CCCN(C(=O)C(C)(C)C)CC2)ccc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.57,
"plogp": -2.13,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule O=C1c2c(-c3nc(-c4ccsc4)no3)nnn2CCN1C[C@H]1CCCO1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1c2c(-c3nc(-c4ccsc4)no3)nnn2CCN1C[C@H]1CCCO1",
"source_props": {
"mutagenicity": 0.74,
"plogp": -0.9,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule CS(=O)(=O)C(Cl)(Cl)[C@@H](O)c1cccc(N)c1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CS(=O)(=O)C(Cl)(Cl)[C@@H](O)c1cccc(N)c1",
"source_props": {
"mutagenicity": 0.76,
"plogp": -0.76,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O",
"source_props": {
"mutagenicity": 0.53,
"plogp": -1.97,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule NC(=O)Cc1ccc(-c2nn3c(CC(N)=O)nnc3s2)cc1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(=O)Cc1ccc(-c2nn3c(CC(N)=O)nnc3s2)cc1",
"source_props": {
"mutagenicity": 0.52,
"plogp": -0.95,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule CNc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCCO2 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCCO2",
"source_props": {
"mutagenicity": 0.89,
"plogp": -1.84,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule Cc1nnnn1CCC(=O)N1CCCN(c2nc3ccccc3s2)CC1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nnnn1CCC(=O)N1CCCN(c2nc3ccccc3s2)CC1",
"source_props": {
"mutagenicity": 0.64,
"plogp": -3.05,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule Cc1cc(C)n(CCC(=N)NO)c(=O)c1C#N to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(C)n(CCC(=N)NO)c(=O)c1C#N",
"source_props": {
"mutagenicity": 0.86,
"plogp": -1.02,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]12 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]12",
"source_props": {
"mutagenicity": 0.69,
"plogp": -1.24,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule COC1CN(C(=O)CN=[N+]=[N-])C1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC1CN(C(=O)CN=[N+]=[N-])C1",
"source_props": {
"mutagenicity": 0.99,
"plogp": -1.55,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule Oc1cccc(C=NNc2nnn[nH]2)c1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Oc1cccc(C=NNc2nnn[nH]2)c1",
"source_props": {
"mutagenicity": 0.64,
"plogp": -0.91,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule C#CCOc1c(Cl)cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C#CCOc1c(Cl)cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC",
"source_props": {
"mutagenicity": 0.79,
"plogp": -1.01,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule COC(=O)Cn1sc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2c1=O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)Cn1sc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2c1=O",
"source_props": {
"mutagenicity": 0.97,
"plogp": -0.7,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule CC[C@@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN([C@@H](CC)c2ccccc2)C1=O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN([C@@H](CC)c2ccccc2)C1=O",
"source_props": {
"mutagenicity": 0.64,
"plogp": -1.38,
"qed": 0.36
}
}
},
{
"instruction": "Modify the molecule COC(=O)SC[C](NC(=O)[C@@H](N)CCCCN)C(=O)O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)SC[C](NC(=O)[C@@H](N)CCCCN)C(=O)O",
"source_props": {
"mutagenicity": 0.63,
"plogp": -2.54,
"qed": 0.33
}
}
},
{
"instruction": "Modify the molecule c1ccc2c(c1)cc1c3nnnn3ncn21 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "c1ccc2c(c1)cc1c3nnnn3ncn21",
"source_props": {
"mutagenicity": 0.87,
"plogp": -0.72,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule c1ccc2c(CCn3ccnc3-c3cc4n(n3)CCCNC4)c[nH]c2c1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "c1ccc2c(CCn3ccnc3-c3cc4n(n3)CCCNC4)c[nH]c2c1",
"source_props": {
"mutagenicity": 0.61,
"plogp": -2.66,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CC[C@@](O)(CN=[N+]=[N-])[C@@H](C)NC(=O)OC(C)(C)C to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@@](O)(CN=[N+]=[N-])[C@@H](C)NC(=O)OC(C)(C)C",
"source_props": {
"mutagenicity": 0.96,
"plogp": -0.91,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule CO[C@H]1C=C2C=CN=C2C=N1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@H]1C=C2C=CN=C2C=N1",
"source_props": {
"mutagenicity": 0.82,
"plogp": -3.13,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule CNC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(=O)n(CCOC)n1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(=O)n(CCOC)n1",
"source_props": {
"mutagenicity": 0.83,
"plogp": -1.31,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule CC(C)(C)N1CC2([N+](=O)[O-])CN(C(C)(C)C)CC([N+](=O)[O-])(C1)C2 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)(C)N1CC2([N+](=O)[O-])CN(C(C)(C)C)CC([N+](=O)[O-])(C1)C2",
"source_props": {
"mutagenicity": 0.52,
"plogp": -2.2,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1",
"source_props": {
"mutagenicity": 0.65,
"plogp": -0.67,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule O=C1[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1Br to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1Br",
"source_props": {
"mutagenicity": 0.93,
"plogp": -1.96,
"qed": 0.35
}
}
},
{
"instruction": "Modify the molecule COc1ccc(N2CCN(/C(=N/O)c3nonc3N)CC2)c([N+](=O)[O-])c1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(N2CCN(/C(=N/O)c3nonc3N)CC2)c([N+](=O)[O-])c1",
"source_props": {
"mutagenicity": 0.55,
"plogp": -0.78,
"qed": 0.26
}
}
},
{
"instruction": "Modify the molecule CC(C)[C@H](C(=O)NC[C@H]1CCCO1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)[C@H](C(=O)NC[C@H]1CCCO1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O",
"source_props": {
"mutagenicity": 0.88,
"plogp": -0.7,
"qed": 0.46
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@H]1CS(=O)(=O)N1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@H]1CS(=O)(=O)N1",
"source_props": {
"mutagenicity": 0.54,
"plogp": -3.25,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule CCN(CC)S(=O)(=O)N1CCN(C(=O)c2nn(-c3ccc(F)cc3)c3c2CCCCC3)CC1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(CC)S(=O)(=O)N1CCN(C(=O)c2nn(-c3ccc(F)cc3)c3c2CCCCC3)CC1",
"source_props": {
"mutagenicity": 0.54,
"plogp": -2.61,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CS(=O)(=O)NC[C@H]1CCCN(Cn2ncc3cc([N+](=O)[O-])ccc32)C1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CS(=O)(=O)NC[C@H]1CCCN(Cn2ncc3cc([N+](=O)[O-])ccc32)C1",
"source_props": {
"mutagenicity": 0.69,
"plogp": -0.69,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule COc1ccc2nc(-c3nc4c([nH]3)CC(C)(C)CNC4=O)[nH]c2c1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc2nc(-c3nc4c([nH]3)CC(C)(C)CNC4=O)[nH]c2c1",
"source_props": {
"mutagenicity": 0.8,
"plogp": -3.3,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule CC(C)(C)N1C(=O)N[C@H]2NC(=O)N[C@@H]21 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)(C)N1C(=O)N[C@H]2NC(=O)N[C@@H]21",
"source_props": {
"mutagenicity": 0.67,
"plogp": -2.89,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule O=C1C2=C(C(=O)[C@@H]3C=CC=C[C@@H]13)[C@H]1N=C(c3ccc([N+](=O)[O-])cc3)N=C1C=C2 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1C2=C(C(=O)[C@@H]3C=CC=C[C@@H]13)[C@H]1N=C(c3ccc([N+](=O)[O-])cc3)N=C1C=C2",
"source_props": {
"mutagenicity": 0.81,
"plogp": -1.36,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule C[C@H]1CN(S(=O)(=O)CCNC(=O)Cc2ccccc2[N+](=O)[O-])C[C@@H](C)O1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1CN(S(=O)(=O)CCNC(=O)Cc2ccccc2[N+](=O)[O-])C[C@@H](C)O1",
"source_props": {
"mutagenicity": 0.91,
"plogp": -1.12,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule Cc1ccccc1[C@@]1(C)C[C@H]1/N=C(/N)N1CCOCC1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccccc1[C@@]1(C)C[C@H]1/N=C(/N)N1CCOCC1",
"source_props": {
"mutagenicity": 0.58,
"plogp": -0.97,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule O=C1[C@@H]2CC=CC[C@H]2C(=O)N1O to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@@H]2CC=CC[C@H]2C(=O)N1O",
"source_props": {
"mutagenicity": 0.75,
"plogp": -1.79,
"qed": 0.32
}
}
},
{
"instruction": "Modify the molecule C#CC(C)(C)O[C@@H]1CCCCO1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C#CC(C)(C)O[C@@H]1CCCCO1",
"source_props": {
"mutagenicity": 0.9,
"plogp": -0.73,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule CCC[C@H]1NCCCS1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCC[C@H]1NCCCS1",
"source_props": {
"mutagenicity": 0.75,
"plogp": -1.15,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule CCN(CC)CCCN[C@H]1CCS(=O)(=O)C1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(CC)CCCN[C@H]1CCS(=O)(=O)C1",
"source_props": {
"mutagenicity": 0.56,
"plogp": -0.94,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule O=C(NCCN1CCCCCC1)c1cccc(-c2nc(-c3cccc(F)c3)no2)c1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(NCCN1CCCCCC1)c1cccc(-c2nc(-c3cccc(F)c3)no2)c1",
"source_props": {
"mutagenicity": 0.58,
"plogp": -1.04,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule C[C@H](N)C(=O)NC[C@H]1CCCO1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](N)C(=O)NC[C@H]1CCCO1",
"source_props": {
"mutagenicity": 0.72,
"plogp": -1.52,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule O=C(O)c1ccc2c(c1)CCC/C(=C\\c1cn(C[C@H]3CCOC3)nn1)C2=O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(O)c1ccc2c(c1)CCC/C(=C\\c1cn(C[C@H]3CCOC3)nn1)C2=O",
"source_props": {
"mutagenicity": 0.77,
"plogp": -3.45,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule CC(=O)OCN[N+](C)=O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OCN[N+](C)=O",
"source_props": {
"mutagenicity": 0.96,
"plogp": -2.58,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule CCn1nc(-c2nnc3n2CC[C@@H](C(=O)OC)CC3)c2ccccc2c1=O to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCn1nc(-c2nnc3n2CC[C@@H](C(=O)OC)CC3)c2ccccc2c1=O",
"source_props": {
"mutagenicity": 0.51,
"plogp": -3.7,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule Cc1c(NC(=O)N[C@H]2CCCc3ccccc32)sc2nc3n(c(=O)c12)CC[C@H](C)CC3 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1c(NC(=O)N[C@H]2CCCc3ccccc32)sc2nc3n(c(=O)c12)CC[C@H](C)CC3",
"source_props": {
"mutagenicity": 0.61,
"plogp": -2.05,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule O=C(Nc1c[nH]ccc1=O)[C@@H]1C[C@@H]1[N+](=O)[O-] to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(Nc1c[nH]ccc1=O)[C@@H]1C[C@@H]1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.68,
"plogp": -2.33,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule CC(C)(C)N1N[C@H]1[C@@H]1NN1C(C)(C)C to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)(C)N1N[C@H]1[C@@H]1NN1C(C)(C)C",
"source_props": {
"mutagenicity": 0.96,
"plogp": -3.55,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule CC[C@]1(O)C(=O)Nc2ccccc2C1=O to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@]1(O)C(=O)Nc2ccccc2C1=O",
"source_props": {
"mutagenicity": 0.63,
"plogp": -0.62,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule N#CCCCCC12[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON1O[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#CCCCCC12[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON1O[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12",
"source_props": {
"mutagenicity": 0.69,
"plogp": -1.62,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@@H]4CONC4=O)[C@H]3C[C@@H]12 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@@H]4CONC4=O)[C@H]3C[C@@H]12",
"source_props": {
"mutagenicity": 0.89,
"plogp": -2.72,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule O=C1[C@H]2[C@H](C(=O)N1/N=C/C=C/c1ccccc1)[C@H]1C=C[C@H]2C12CC2 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@H]2[C@H](C(=O)N1/N=C/C=C/c1ccccc1)[C@H]1C=C[C@H]2C12CC2",
"source_props": {
"mutagenicity": 0.62,
"plogp": -2.08,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule COCCn1ccnc1C=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCn1ccnc1C=O",
"source_props": {
"mutagenicity": 0.69,
"plogp": -0.82,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule C=C(C)CNC(=O)N1CC(=O)N(CCOC)C1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C(C)CNC(=O)N1CC(=O)N(CCOC)C1",
"source_props": {
"mutagenicity": 0.7,
"plogp": -1.38,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1CC[C@H](NCCn2cc([N+](=O)[O-])cn2)C[C@H]1C to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1CC[C@H](NCCn2cc([N+](=O)[O-])cn2)C[C@H]1C",
"source_props": {
"mutagenicity": 0.83,
"plogp": -0.51,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule C[C]1CNC[C@H](C)O1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C]1CNC[C@H](C)O1",
"source_props": {
"mutagenicity": 0.78,
"plogp": -2.46,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule Cc1c(C=O)cnn1CCF to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1c(C=O)cnn1CCF",
"source_props": {
"mutagenicity": 0.79,
"plogp": -0.73,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule C=CC(=O)N[C@H]1COC[C@@H]1CC to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CC(=O)N[C@H]1COC[C@@H]1CC",
"source_props": {
"mutagenicity": 0.58,
"plogp": -1.84,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule CC[C@](Cl)([C@H](O)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@](Cl)([C@H](O)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O",
"source_props": {
"mutagenicity": 0.66,
"plogp": -0.71,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)NC(=S)N[C@@]1(O)C(F)(F)F to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)NC(=S)N[C@@]1(O)C(F)(F)F",
"source_props": {
"mutagenicity": 0.53,
"plogp": -1.23,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule COC1=CC(=O)O[C@H]1CO to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC1=CC(=O)O[C@H]1CO",
"source_props": {
"mutagenicity": 0.67,
"plogp": -2.64,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule CCOC(=O)CN[C@H]1[C@H](NC(C)=O)[C@H](OC)O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]21 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC(=O)CN[C@H]1[C@H](NC(C)=O)[C@H](OC)O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]21",
"source_props": {
"mutagenicity": 0.6,
"plogp": -2.4,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule N#Cc1cc(N[C@@H]2CCO[C@]3(CCSC3)C2)ccc1[N+](=O)[O-] to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N#Cc1cc(N[C@@H]2CCO[C@]3(CCSC3)C2)ccc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.91,
"plogp": -0.94,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule O=S1(=O)NCCCC12CC2 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=S1(=O)NCCCC12CC2",
"source_props": {
"mutagenicity": 0.85,
"plogp": -2.74,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N)[C@H](OC(C)=O)[C@H]1OC(C)=O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N)[C@H](OC(C)=O)[C@H]1OC(C)=O",
"source_props": {
"mutagenicity": 0.6,
"plogp": -3.15,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule Cc1noc2ncnc(N3CCC[C@H](C(=O)c4nccn4C)C3)c12 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1noc2ncnc(N3CCC[C@H](C(=O)c4nccn4C)C3)c12",
"source_props": {
"mutagenicity": 0.57,
"plogp": -0.52,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule COC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(C)=O)CCCC1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(C)=O)CCCC1",
"source_props": {
"mutagenicity": 0.67,
"plogp": -1.96,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](n2nnc3c(NC(=O)C(F)(F)F)cccc32)[C@@H]1OC(C)=O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](n2nnc3c(NC(=O)C(F)(F)F)cccc32)[C@@H]1OC(C)=O",
"source_props": {
"mutagenicity": 0.84,
"plogp": -1.93,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule Cc1ccc2c(c1)NCCCO2 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc2c(c1)NCCCO2",
"source_props": {
"mutagenicity": 0.6,
"plogp": -2.46,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule CCC[C@@H]1CCC[C@@]12NC(=O)NC2=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCC[C@@H]1CCC[C@@]12NC(=O)NC2=O",
"source_props": {
"mutagenicity": 0.54,
"plogp": -1.97,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule COCCOCc1nc2n(n1)[C@@H](CC(=O)Nc1ccc(C)cc1C)C(=O)N2 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCOCc1nc2n(n1)[C@@H](CC(=O)Nc1ccc(C)cc1C)C(=O)N2",
"source_props": {
"mutagenicity": 0.76,
"plogp": -0.74,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule COC[C@H](C)N1CC(=O)N(CCc2ccccc2)C[C@H](OCc2cccc(OC)c2)C1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC[C@H](C)N1CC(=O)N(CCc2ccccc2)C[C@H](OCc2cccc(OC)c2)C1",
"source_props": {
"mutagenicity": 0.55,
"plogp": -3.03,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule CSc1nnnn1CCn1nnnc1SC to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CSc1nnnn1CCn1nnnc1SC",
"source_props": {
"mutagenicity": 0.91,
"plogp": -1.53,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule N[C@]1(C(F)(F)F)CCCNC1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "N[C@]1(C(F)(F)F)CCCNC1",
"source_props": {
"mutagenicity": 0.67,
"plogp": -2.06,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule CC1=NN=C(O)[C@H]1[C@H](c1ccccc1[N+](=O)[O-])[C@@H]1C(C)=NN=C1O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1=NN=C(O)[C@H]1[C@H](c1ccccc1[N+](=O)[O-])[C@@H]1C(C)=NN=C1O",
"source_props": {
"mutagenicity": 0.57,
"plogp": -1.56,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule COc1cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-] to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.59,
"plogp": -1.11,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule CS(=O)(=O)C[C@@]1(c2cccc([N+](=O)[O-])c2)OC[C@@H](CO)O1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CS(=O)(=O)C[C@@]1(c2cccc([N+](=O)[O-])c2)OC[C@@H](CO)O1",
"source_props": {
"mutagenicity": 0.98,
"plogp": -2.1,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule C#CCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C#CCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1",
"source_props": {
"mutagenicity": 0.6,
"plogp": -1.27,
"qed": 0.55
}
}
},
{
"instruction": "Modify the molecule O=C(C[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)NC[C@@H]1C[C@H]2C=C[C@H]1C2 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(C[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)NC[C@@H]1C[C@H]2C=C[C@H]1C2",
"source_props": {
"mutagenicity": 0.55,
"plogp": -1.4,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule CN1C[C@H](C=O)c2ccccc21 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN1C[C@H](C=O)c2ccccc21",
"source_props": {
"mutagenicity": 0.8,
"plogp": -0.59,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCN(CCCOCC(F)(F)F)CC1)C2=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCN(CCCOCC(F)(F)F)CC1)C2=O",
"source_props": {
"mutagenicity": 0.78,
"plogp": -0.99,
"qed": 0.45
}
}
},
{
"instruction": "Modify the molecule Cc1nnc(S)n1/N=C/c1ccc(N2CCOCC2)o1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nnc(S)n1/N=C/c1ccc(N2CCOCC2)o1",
"source_props": {
"mutagenicity": 0.71,
"plogp": -0.63,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule COC[C@H]1O[C@@H](OC)[C@@H](OC)[C@@H](OC)[C@@H]1OC to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC[C@H]1O[C@@H](OC)[C@@H](OC)[C@@H](OC)[C@@H]1OC",
"source_props": {
"mutagenicity": 0.64,
"plogp": -2.41,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule COc1cc(/C=N/N/C(N)=N/[N+](=O)[O-])ccc1OCC#N to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(/C=N/N/C(N)=N/[N+](=O)[O-])ccc1OCC#N",
"source_props": {
"mutagenicity": 0.93,
"plogp": -1.19,
"qed": 0.32
}
}
},
{
"instruction": "Modify the molecule O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccccc1[N+](=O)[O-] to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccccc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.74,
"plogp": -2.25,
"qed": 0.28
}
}
},
{
"instruction": "Modify the molecule C[C@H](OC(=O)[C@@]1(C)CC1(Cl)Cl)C(=O)Nc1ncnc2nc[nH]c12 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](OC(=O)[C@@]1(C)CC1(Cl)Cl)C(=O)Nc1ncnc2nc[nH]c12",
"source_props": {
"mutagenicity": 0.76,
"plogp": -0.93,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule COCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OC)cc2)n(C)c1=O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OC)cc2)n(C)c1=O",
"source_props": {
"mutagenicity": 0.61,
"plogp": -0.54,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule C[C@H]1O/C(=N\\O)[C@@H](C)O1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1O/C(=N\\O)[C@@H](C)O1",
"source_props": {
"mutagenicity": 0.98,
"plogp": -3.17,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule CC1(C)[C@H]2C[C@@H]3OB(B4O[C@@H]5C[C@H]6C[C@H](C6(C)C)[C@@]5(C)O4)O[C@]3(C)[C@@H]1C2 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1(C)[C@H]2C[C@@H]3OB(B4O[C@@H]5C[C@H]6C[C@H](C6(C)C)[C@@]5(C)O4)O[C@]3(C)[C@@H]1C2",
"source_props": {
"mutagenicity": 0.52,
"plogp": -2.98,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule C=CCCCO[C@H]1CCNC1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCCCO[C@H]1CCNC1",
"source_props": {
"mutagenicity": 0.91,
"plogp": -0.67,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1c1ccc(Br)cc1[N+](=O)[O-] to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1c1ccc(Br)cc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.58,
"plogp": -1.42,
"qed": 0.34
}
}
},
{
"instruction": "Modify the molecule O=[N+]([O-])c1cnn(C[C@H](O)CSc2ccccn2)c1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=[N+]([O-])c1cnn(C[C@H](O)CSc2ccccn2)c1",
"source_props": {
"mutagenicity": 0.59,
"plogp": -0.58,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule OC[C@@H]1O[C@H](n2c(NCCc3ccccc3)nc3c(O)ncnc32)[C@@H](O)[C@H]1O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "OC[C@@H]1O[C@H](n2c(NCCc3ccccc3)nc3c(O)ncnc32)[C@@H](O)[C@H]1O",
"source_props": {
"mutagenicity": 0.56,
"plogp": -2.53,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC2(CC2)C1=O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC2(CC2)C1=O",
"source_props": {
"mutagenicity": 0.51,
"plogp": -0.69,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C)on3)CC2=O)c1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C)on3)CC2=O)c1",
"source_props": {
"mutagenicity": 0.57,
"plogp": -0.72,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule C[C@H]1CN(CC(=O)NCc2n[nH]c(N)n2)C[C@@H](C)O1 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1CN(CC(=O)NCc2n[nH]c(N)n2)C[C@@H](C)O1",
"source_props": {
"mutagenicity": 0.79,
"plogp": -2.58,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@H](O4)[C@@H]3C2=O)cc1[N+](=O)[O-] to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@H](O4)[C@@H]3C2=O)cc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.82,
"plogp": -2.5,
"qed": 0.2
}
}
},
{
"instruction": "Modify the molecule Cc1noc(CN2CCN(c3c([N+](=O)[O-])c(C)nn3C)CC2)n1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1noc(CN2CCN(c3c([N+](=O)[O-])c(C)nn3C)CC2)n1",
"source_props": {
"mutagenicity": 0.69,
"plogp": -0.53,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CN[C@@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@H]1OC to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN[C@@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@H]1OC",
"source_props": {
"mutagenicity": 0.66,
"plogp": -1.54,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule CC(C)=CCC1=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)c2ccccc2C1=O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)=CCC1=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)c2ccccc2C1=O",
"source_props": {
"mutagenicity": 0.76,
"plogp": -2.34,
"qed": 0.52
}
}
},
{
"instruction": "Modify the molecule COc1cc([N+](=O)[O-])ccc1NC(=O)N1CCCCC[C@H]1c1cccc(C)c1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc([N+](=O)[O-])ccc1NC(=O)N1CCCCC[C@H]1c1cccc(C)c1",
"source_props": {
"mutagenicity": 0.69,
"plogp": -0.93,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule c1ccc2c(c1)nnn2CCc1nnn[nH]1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "c1ccc2c(c1)nnn2CCc1nnn[nH]1",
"source_props": {
"mutagenicity": 0.79,
"plogp": -0.9,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1",
"source_props": {
"mutagenicity": 0.78,
"plogp": -1.07,
"qed": 0.24
}
}
},
{
"instruction": "Modify the molecule c1cc2nn[nH]c2cc1-c1nnn[nH]1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "c1cc2nn[nH]c2cc1-c1nnn[nH]1",
"source_props": {
"mutagenicity": 0.69,
"plogp": -1.69,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule CC[C@H]1O[C@H](O)C=CC1=O to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H]1O[C@H](O)C=CC1=O",
"source_props": {
"mutagenicity": 0.75,
"plogp": -2.54,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule CCOC[C@H]1CCCN(N)C1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCOC[C@H]1CCCN(N)C1",
"source_props": {
"mutagenicity": 0.77,
"plogp": -1.31,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule O=C1O[C@H](C(Cl)(Cl)Cl)N2CCC[C@H]12 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1O[C@H](C(Cl)(Cl)Cl)N2CCC[C@H]12",
"source_props": {
"mutagenicity": 0.95,
"plogp": -1.45,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule O=C(/C=C/c1ccc(Cl)cc1Cl)NCCCN1CCCCCC1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(/C=C/c1ccc(Cl)cc1Cl)NCCCN1CCCCCC1",
"source_props": {
"mutagenicity": 0.58,
"plogp": -0.8,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule C[C@@H]1Cc2ccccc2N1CCNC(=O)C[C@H]1NC(=O)NC1=O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@H]1Cc2ccccc2N1CCNC(=O)C[C@H]1NC(=O)NC1=O",
"source_props": {
"mutagenicity": 0.58,
"plogp": -1.59,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule NCC(F)(CN)C[C@@H]1CCOC1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NCC(F)(CN)C[C@@H]1CCOC1",
"source_props": {
"mutagenicity": 0.78,
"plogp": -2.61,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule CC(=O)C[C@H]1C[C@H](C)C(=O)O1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)C[C@H]1C[C@H](C)C(=O)O1",
"source_props": {
"mutagenicity": 0.93,
"plogp": -1.5,
"qed": 0.56
}
}
},
{
"instruction": "Modify the molecule Cc1cncc(O[C@H]2CCOC2)n1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cncc(O[C@H]2CCOC2)n1",
"source_props": {
"mutagenicity": 0.64,
"plogp": -0.97,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule O=C(CCN1CC1)OC[C@@H]1C[C@H]2C=C[C@H]1C2 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(CCN1CC1)OC[C@@H]1C[C@H]2C=C[C@H]1C2",
"source_props": {
"mutagenicity": 0.62,
"plogp": -1.82,
"qed": 0.4
}
}
},
{
"instruction": "Modify the molecule CO[C@@H]1O[C@@H](CN=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CO[C@@H]1O[C@@H](CN=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O",
"source_props": {
"mutagenicity": 0.99,
"plogp": -3.66,
"qed": 0.23
}
}
},
{
"instruction": "Modify the molecule CC(C)CCON1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)CCON1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl",
"source_props": {
"mutagenicity": 0.69,
"plogp": -1.08,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule C[Si](C)(C)CCCNC(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[Si](C)(C)CCCNC(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2",
"source_props": {
"mutagenicity": 0.65,
"plogp": -1.72,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule COc1ccc2c(c1)NC(=O)[C@H]2N to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc2c(c1)NC(=O)[C@H]2N",
"source_props": {
"mutagenicity": 0.87,
"plogp": -0.67,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule COc1cc(=O)[nH]cc1[N+](=O)[O-] to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc(=O)[nH]cc1[N+](=O)[O-]",
"source_props": {
"mutagenicity": 0.81,
"plogp": -0.72,
"qed": 0.51
}
}
},
{
"instruction": "Modify the molecule CC(C)S(=O)(=O)N1CCC(=O)C1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(C)S(=O)(=O)N1CCC(=O)C1",
"source_props": {
"mutagenicity": 0.61,
"plogp": -1.08,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule C[C@H](NC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1)[C@@H]1C[C@H]2CC[C@H]1C2 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](NC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1)[C@@H]1C[C@H]2CC[C@H]1C2",
"source_props": {
"mutagenicity": 0.93,
"plogp": -2.28,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule Cc1ccc(CN2CCCn3cccc3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1ccc(CN2CCCn3cccc3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C",
"source_props": {
"mutagenicity": 0.64,
"plogp": -1.24,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule C[C@H]1CN(C(=O)C2=NN(C)C(=O)CC2)C[C@@H](C)O1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H]1CN(C(=O)C2=NN(C)C(=O)CC2)C[C@@H](C)O1",
"source_props": {
"mutagenicity": 0.9,
"plogp": -1.71,
"qed": 0.67
}
}
},
{
"instruction": "Modify the molecule C[C@@](Br)([C@@H](O)c1ccc(N)cc1)S(C)(=O)=O to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@@](Br)([C@@H](O)c1ccc(N)cc1)S(C)(=O)=O",
"source_props": {
"mutagenicity": 0.67,
"plogp": -0.99,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule Cc1cc(C)nc(N/N=C2\\C[C@@H]3C=CC[C@H]23)n1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(C)nc(N/N=C2\\C[C@@H]3C=CC[C@H]23)n1",
"source_props": {
"mutagenicity": 0.55,
"plogp": -0.54,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule O=C(Nc1ccc2c(c1)OCCCO2)c1ccc2noc(-c3ccccc3)c2c1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(Nc1ccc2c(c1)OCCCO2)c1ccc2noc(-c3ccccc3)c2c1",
"source_props": {
"mutagenicity": 0.54,
"plogp": -0.6,
"qed": 0.54
}
}
},
{
"instruction": "Modify the molecule Cc1cc2c(c(N)nn2C)c(=O)n1C to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc2c(c(N)nn2C)c(=O)n1C",
"source_props": {
"mutagenicity": 0.57,
"plogp": -1.07,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule C=CCOc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1OC to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCOc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1OC",
"source_props": {
"mutagenicity": 0.53,
"plogp": -1.24,
"qed": 0.39
}
}
},
{
"instruction": "Modify the molecule C#CC[C@@H]1NC(=O)N(C[C@@H](O)CO[C@H](C)c2ccc(Cl)cc2)C1=O to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C#CC[C@@H]1NC(=O)N(C[C@@H](O)CO[C@H](C)c2ccc(Cl)cc2)C1=O",
"source_props": {
"mutagenicity": 0.67,
"plogp": -1.13,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule COCCn1nnnc1[C@@]1(N2CCCC2)CCCN(C(=O)COc2ccc(F)cc2)C1 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COCCn1nnnc1[C@@]1(N2CCCC2)CCCN(C(=O)COc2ccc(F)cc2)C1",
"source_props": {
"mutagenicity": 0.77,
"plogp": -0.75,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule COC(=O)C1=C[C@H](OC)O[C@@H]1OC to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)C1=C[C@H](OC)O[C@@H]1OC",
"source_props": {
"mutagenicity": 0.83,
"plogp": -2.68,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule CCC(=O)N[C@@H](O)C(Br)(Br)Br to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCC(=O)N[C@@H](O)C(Br)(Br)Br",
"source_props": {
"mutagenicity": 0.94,
"plogp": -1.23,
"qed": 0.59
}
}
},
{
"instruction": "Modify the molecule Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1",
"source_props": {
"mutagenicity": 0.53,
"plogp": -3.0,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule O=Cc1ccc(/C=N/Nc2nnn[nH]2)cc1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=Cc1ccc(/C=N/Nc2nnn[nH]2)cc1",
"source_props": {
"mutagenicity": 0.89,
"plogp": -0.84,
"qed": 0.44
}
}
},
{
"instruction": "Modify the molecule Cc1cc([N+](=O)[O-])nn1Cn1nc([N+](=O)[O-])cc1C to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc([N+](=O)[O-])nn1Cn1nc([N+](=O)[O-])cc1C",
"source_props": {
"mutagenicity": 0.97,
"plogp": -0.65,
"qed": 0.6
}
}
},
{
"instruction": "Modify the molecule CC1=Nc2cccc([N+](=O)[O-])c2NC(=O)C1 to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1=Nc2cccc([N+](=O)[O-])c2NC(=O)C1",
"source_props": {
"mutagenicity": 0.69,
"plogp": -3.45,
"qed": 0.58
}
}
},
{
"instruction": "Modify the molecule CCN(CCC#N)c1ccc([C@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)c(C)c1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCN(CCC#N)c1ccc([C@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)c(C)c1",
"source_props": {
"mutagenicity": 0.54,
"plogp": -3.54,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule CC(=O)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O",
"source_props": {
"mutagenicity": 0.8,
"plogp": -2.48,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule CC1=Nc2ccccc2N[C@H](c2ccc([N+](=O)[O-])cc2)C1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC1=Nc2ccccc2N[C@H](c2ccc([N+](=O)[O-])cc2)C1",
"source_props": {
"mutagenicity": 0.69,
"plogp": -1.89,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule O=C1CNCSC1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1CNCSC1",
"source_props": {
"mutagenicity": 0.61,
"plogp": -2.92,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule COC(=O)C[C@H]1CN(CC(F)(F)F)CCO1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)C[C@H]1CN(CC(F)(F)F)CCO1",
"source_props": {
"mutagenicity": 0.86,
"plogp": -0.78,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule O=C1[C@@H]2[C@@H](C(=O)N1Nc1c(Cl)cc(Cl)cc1Cl)[C@H]1C=C[C@H]2C1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1[C@@H]2[C@@H](C(=O)N1Nc1c(Cl)cc(Cl)cc1Cl)[C@H]1C=C[C@H]2C1",
"source_props": {
"mutagenicity": 0.55,
"plogp": -0.71,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule CCn1c(C)c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c2ccccc21 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCn1c(C)c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c2ccccc21",
"source_props": {
"mutagenicity": 0.58,
"plogp": -0.87,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule CC[C@H](F)[C@H]1CCCCN1 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](F)[C@H]1CCCCN1",
"source_props": {
"mutagenicity": 0.74,
"plogp": -1.08,
"qed": 0.63
}
}
},
{
"instruction": "Modify the molecule C=CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC to decrease its mutagenicity value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC",
"source_props": {
"mutagenicity": 0.79,
"plogp": -0.84,
"qed": 0.43
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC[C@@H]1CCCO1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC[C@@H]1CCCO1",
"source_props": {
"mutagenicity": 0.62,
"plogp": -0.97,
"qed": 0.68
}
}
},
{
"instruction": "Modify the molecule Nc1nn2cc3c(nc2c1/N=N\\c1ccccc1)CCCCC3 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nn2cc3c(nc2c1/N=N\\c1ccccc1)CCCCC3",
"source_props": {
"mutagenicity": 0.91,
"plogp": -2.01,
"qed": 0.57
}
}
},
{
"instruction": "Modify the molecule CNc1ccc([N+](=O)[O-])cc1C(=O)OCc1cc(=O)n(C)c(=O)n1C to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CNc1ccc([N+](=O)[O-])cc1C(=O)OCc1cc(=O)n(C)c(=O)n1C",
"source_props": {
"mutagenicity": 0.65,
"plogp": -0.59,
"qed": 0.47
}
}
},
{
"instruction": "Modify the molecule C=CCCN1C(=O)N[C@@](C)(COC)C1=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCCN1C(=O)N[C@@](C)(COC)C1=O",
"source_props": {
"mutagenicity": 0.83,
"plogp": -1.43,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule Nc1nccn1N to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Nc1nccn1N",
"source_props": {
"mutagenicity": 0.91,
"plogp": -2.51,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CC=C(C(C)C)[C@H]4O[C@@]34CC[C@H]21 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CC=C(C(C)C)[C@H]4O[C@@]34CC[C@H]21",
"source_props": {
"mutagenicity": 0.52,
"plogp": -0.74,
"qed": 0.42
}
}
},
{
"instruction": "Modify the molecule CC(=O)N[C@@H]1[C@H](N=[N+]=[N-])[C@H](CN=[N+]=[N-])O[C@H](OCc2ccccc2)[C@@H]1N=[N+]=[N-] to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)N[C@@H]1[C@H](N=[N+]=[N-])[C@H](CN=[N+]=[N-])O[C@H](OCc2ccccc2)[C@@H]1N=[N+]=[N-]",
"source_props": {
"mutagenicity": 1.0,
"plogp": -1.26,
"qed": 0.41
}
}
},
{
"instruction": "Modify the molecule CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3ccco3)[C@H]2C1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3ccco3)[C@H]2C1",
"source_props": {
"mutagenicity": 0.52,
"plogp": -0.57,
"qed": 0.65
}
}
},
{
"instruction": "Modify the molecule Cc1cc(NC(=O)Cn2c(C)nc3ccc(F)cc3c2=O)n([C@H]2CCS(=O)(=O)C2)n1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1cc(NC(=O)Cn2c(C)nc3ccc(F)cc3c2=O)n([C@H]2CCS(=O)(=O)C2)n1",
"source_props": {
"mutagenicity": 0.52,
"plogp": -0.62,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule CN(C)CCN1C(=O)C[C@@](CC(=O)N(CC2CC2)C[C@@H]2CCCO2)(c2ccccc2F)C1=O to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)CCN1C(=O)C[C@@](CC(=O)N(CC2CC2)C[C@@H]2CCCO2)(c2ccccc2F)C1=O",
"source_props": {
"mutagenicity": 0.68,
"plogp": -0.57,
"qed": 0.5
}
}
},
{
"instruction": "Modify the molecule CC(=O)Nc1ccc(NC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)cc1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC(=O)Nc1ccc(NC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)cc1",
"source_props": {
"mutagenicity": 0.57,
"plogp": -0.79,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule O=C(/C=C\\c1ccc(F)cc1[N+](=O)[O-])N[C@]1(CO)CCOC1 to decrease its mutagenicity value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C(/C=C\\c1ccc(F)cc1[N+](=O)[O-])N[C@]1(CO)CCOC1",
"source_props": {
"mutagenicity": 0.89,
"plogp": -1.09,
"qed": 0.48
}
}
},
{
"instruction": "Modify the molecule Cc1scnc1C=O to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1scnc1C=O",
"source_props": {
"mutagenicity": 0.56,
"plogp": -0.99,
"qed": 0.53
}
}
},
{
"instruction": "Modify the molecule Cc1nc(C)c(C(=O)N2CCc3ncc(-c4cnn(C(F)F)c4)n3CC2)s1 to decrease its mutagenicity value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cc1nc(C)c(C(=O)N2CCc3ncc(-c4cnn(C(F)F)c4)n3CC2)s1",
"source_props": {
"mutagenicity": 0.56,
"plogp": -3.0,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule CC[C@H](C)n1cc(I)c([N+](=O)[O-])n1 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CC[C@H](C)n1cc(I)c([N+](=O)[O-])n1",
"source_props": {
"mutagenicity": 0.86,
"plogp": -0.63,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule Cn1ncc2c(=N)n(N)cnc21 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "Cn1ncc2c(=N)n(N)cnc21",
"source_props": {
"mutagenicity": 0.88,
"plogp": -2.43,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc3c(c1)OCO3)[C@H]1CCCN12 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc3c(c1)OCO3)[C@H]1CCCN12",
"source_props": {
"mutagenicity": 0.68,
"plogp": -1.4,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule CN1CCCN(C(=O)c2nc3sccn3c2CN(C)[C@@H]2CCCc3ccccc32)CC1 to decrease its mutagenicity value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN1CCCN(C(=O)c2nc3sccn3c2CN(C)[C@@H]2CCCc3ccccc32)CC1",
"source_props": {
"mutagenicity": 0.72,
"plogp": -2.6,
"qed": 0.62
}
}
},
{
"instruction": "Modify the molecule C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(N)=O to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(N)=O",
"source_props": {
"mutagenicity": 0.53,
"plogp": -3.27,
"qed": 0.17
}
}
},
{
"instruction": "Modify the molecule NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(O)c(O)c1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(O)c(O)c1",
"source_props": {
"mutagenicity": 0.56,
"plogp": -0.97,
"qed": 0.61
}
}
},
{
"instruction": "Modify the molecule COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc(N)cc1)=C2 to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc(N)cc1)=C2",
"source_props": {
"mutagenicity": 0.66,
"plogp": -2.25,
"qed": 0.69
}
}
},
{
"instruction": "Modify the molecule COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc12 to decrease its mutagenicity predicted by Ames test value, increase its penalized logP value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc12",
"source_props": {
"mutagenicity": 0.76,
"plogp": -0.93,
"qed": 0.49
}
}
},
{
"instruction": "Modify the molecule C=C(Cl)CN(CCN1CCOCC1)CC(=O)OC to decrease its probability to induce genetic alterations value, increase its penalized octanol-water partition coefficient value, and increase its drug-likeness quantified by QED score value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=C(Cl)CN(CCN1CCOCC1)CC(=O)OC",
"source_props": {
"mutagenicity": 0.62,
"plogp": -0.58,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule C=CCNc1nnc(NCC=C)nn1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "C=CCNc1nnc(NCC=C)nn1",
"source_props": {
"mutagenicity": 0.91,
"plogp": -1.33,
"qed": 0.64
}
}
},
{
"instruction": "Modify the molecule COc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C(OC(C)=O)OC(C)=O)C=C[C@H]2O1 to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "COc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C(OC(C)=O)OC(C)=O)C=C[C@H]2O1",
"source_props": {
"mutagenicity": 0.59,
"plogp": -2.69,
"qed": 0.31
}
}
},
{
"instruction": "Modify the molecule CN(C)[C@@H]1CN(S(=O)(=O)N2CCOCC2)C[C@H]1O to decrease its mutagenicity predicted by Ames test value, increase its penalized octanol-water partition coefficient value, and increase its QED value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CN(C)[C@@H]1CN(S(=O)(=O)N2CCOCC2)C[C@H]1O",
"source_props": {
"mutagenicity": 0.68,
"plogp": -3.26,
"qed": 0.66
}
}
},
{
"instruction": "Modify the molecule CCn1cc(N)nn1 to decrease its probability to induce genetic alterations value, increase its penalized logP value, and increase its quantitative estimate of drug-likeness value. Keep the modifications to the molecule structure as minimal as possible.",
"input": "",
"output": " None ",
"metadata": {
"task": "multiple_property_optimization",
"subtask": "mutagenicity+plogp+qed",
"split": "MuMoInstruct",
"source_smiles": "CCn1cc(N)nn1",
"source_props": {
"mutagenicity": 0.72,
"plogp": -1.58,
"qed": 0.55
}
}
}
]