id large_stringlengths 35 35 | query large_stringlengths 366 509 | response large_stringlengths 37 102 | scoring_context large_stringlengths 454 547 | task large_stringclasses 10
values | source_smiles large_stringlengths 15 98 | target_smiles large_stringlengths 18 83 | properties dict | instr_idx int64 0 5 | split large_stringclasses 2
values | instr_setting large_stringclasses 1
value | ground_truth large_stringlengths 18 83 | subtask large_stringclasses 10
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
mumoinstruct:train:3ffd84739c0a558f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=C(C)C(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Br)cc3)cc2)CC1 </SMILES> | {"source_smiles": "C=C(C)C(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1", "properties": {"plogp": {"source": 1.63, "target": 3.05, "change": 1.42}, "qed": {"source": 0.41, "target": 0.58, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.52, "change": 0.51}, "bbbp": {"source": 0.92, "target": 0.96, "change": 0.04}, "mutagen... | drd2+plogp+qed | C=C(C)C(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1 | CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Br)cc3)cc2)CC1 | {
"plogp": {
"source": 1.63,
"target": 3.05,
"change": 1.42
},
"qed": {
"source": 0.41,
"target": 0.58,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.52,
"change": 0.51
},
"bbbp": {
"source": 0.92,
"target": 0.96,
"change": 0.04
},
"mutagenicit... | 4 | val | seen | CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Br)cc3)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:f93aae55e700beba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CC(C)(O)CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.7, "target": 2.32, "change": 7.02}, "qed": {"source": 0.48, "target": 0.66, "change": 0.18}, "drd2": {"source": 0.04, "target": 0.77, "change": 0.73}, "bbbp": {"source": 0.94, "target": 0.97, "change... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | CC(C)(O)CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | {
"plogp": {
"source": -4.7,
"target": 2.32,
"change": 7.02
},
"qed": {
"source": 0.48,
"target": 0.66,
"change": 0.18
},
"drd2": {
"source": 0.04,
"target": 0.77,
"change": 0.73
},
"bbbp": {
"source": 0.94,
"target": 0.97,
"change": 0.03
},
"mutagenicit... | 5 | val | seen | CC(C)(O)CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:d5a4f236539d288a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> c1ccc(CN2CCC(Nc3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1", "properties": {"plogp": {"source": -7.32, "target": 2.88, "change": 10.2}, "qed": {"source": 0.6, "target": 0.91, "change": 0.31}, "drd2": {"source": 0.06, "target": 0.47, "change": 0.41}, "bbbp": {"source": 0.98, "target": 1.0, "change": 0.02}, "mutagen... | drd2+plogp+qed | c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1 | c1ccc(CN2CCC(Nc3ccccc3)CC2)cc1 | {
"plogp": {
"source": -7.32,
"target": 2.88,
"change": 10.2
},
"qed": {
"source": 0.6,
"target": 0.91,
"change": 0.31
},
"drd2": {
"source": 0.06,
"target": 0.47,
"change": 0.41
},
"bbbp": {
"source": 0.98,
"target": 1,
"change": 0.02
},
"mutagenicity":... | 4 | val | seen | c1ccc(CN2CCC(Nc3ccccc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:051970325aa67e97 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Nc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Clc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1 </SMILES> | {"source_smiles": "CS(=O)(=O)Nc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1", "properties": {"plogp": {"source": 0.6, "target": 1.69, "change": 1.09}, "qed": {"source": 0.61, "target": 0.76, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.66, "change": 0.62}, "bbbp": {"source": 0.83, "target": 0.98, "change": 0.15}, "mut... | drd2+plogp+qed | CS(=O)(=O)Nc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1 | Clc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1 | {
"plogp": {
"source": 0.6,
"target": 1.69,
"change": 1.09
},
"qed": {
"source": 0.61,
"target": 0.76,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.66,
"change": 0.62
},
"bbbp": {
"source": 0.83,
"target": 0.98,
"change": 0.15
},
"mutagenicity... | 4 | val | seen | Clc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1 | drd2+plogp+qed |
mumoinstruct:train:31ff8b73322d7699 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc[n+]([O-])cc2[nH]1)C(F)(F)F </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(F)cc2[nH]1)C(F)(F)F </SMILES> | {"source_smiles": "COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc[n+]([O-])cc2[nH]1)C(F)(F)F", "properties": {"plogp": {"source": 0.67, "target": 2.26, "change": 1.59}, "qed": {"source": 0.35, "target": 0.5, "change": 0.15}, "drd2": {"source": 0.12, "target": 0.39, "change": 0.27}, "bbbp": {"source": 0.79, "target": 0.85, "change"... | drd2+plogp+qed | COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc[n+]([O-])cc2[nH]1)C(F)(F)F | COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(F)cc2[nH]1)C(F)(F)F | {
"plogp": {
"source": 0.67,
"target": 2.26,
"change": 1.59
},
"qed": {
"source": 0.35,
"target": 0.5,
"change": 0.15
},
"drd2": {
"source": 0.12,
"target": 0.39,
"change": 0.27
},
"bbbp": {
"source": 0.79,
"target": 0.85,
"change": 0.06
},
"mutagenicity... | 0 | val | seen | COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(F)cc2[nH]1)C(F)(F)F | drd2+plogp+qed |
mumoinstruct:train:6505f9ab727006e0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nnc2cc(C(c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)ccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 </SMILES> | {"source_smiles": "Cn1nnc2cc(C(c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)ccc21", "properties": {"plogp": {"source": -3.24, "target": -2.22, "change": 1.02}, "qed": {"source": 0.44, "target": 0.61, "change": 0.17}, "drd2": {"source": 0.05, "target": 0.63, "change": 0.58}, "bbbp": {"source": 0.97, "target": 0.99, "change": 0.02... | drd2+plogp+qed | Cn1nnc2cc(C(c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)ccc21 | Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 | {
"plogp": {
"source": -3.24,
"target": -2.22,
"change": 1.02
},
"qed": {
"source": 0.44,
"target": 0.61,
"change": 0.17
},
"drd2": {
"source": 0.05,
"target": 0.63,
"change": 0.58
},
"bbbp": {
"source": 0.97,
"target": 0.99,
"change": 0.02
},
"mutagenic... | 1 | val | seen | Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:14877598a838f984 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(CC(O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> COc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)CCC3)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(CC(O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1", "properties": {"plogp": {"source": -0.19, "target": 0.99, "change": 1.18}, "qed": {"source": 0.56, "target": 0.8, "change": 0.24}, "drd2": {"source": 0.11, "target": 0.83, "change": 0.72}, "bbbp": {"source": 0.43, "target": 0.97, "change": 0.54... | drd2+plogp+qed | COc1ccccc1N1CCN(CC(O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 | COc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)CCC3)CC1 | {
"plogp": {
"source": -0.19,
"target": 0.99,
"change": 1.18
},
"qed": {
"source": 0.56,
"target": 0.8,
"change": 0.24
},
"drd2": {
"source": 0.11,
"target": 0.83,
"change": 0.72
},
"bbbp": {
"source": 0.43,
"target": 0.97,
"change": 0.54
},
"mutagenicit... | 1 | val | seen | COc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)CCC3)CC1 | drd2+plogp+qed |
mumoinstruct:train:6b55c90a8c6553a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(NC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1ccccc1", "properties": {"plogp": {"source": 2.02, "target": 3.09, "change": 1.07}, "qed": {"source": 0.67, "target": 0.87, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.96, "change": 0.94}, "bbbp": {"source": 0.97, "target": 0.97, "change": 0.0}, "mutag... | drd2+plogp+qed | O=C(NC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1ccccc1 | O=C(NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1ccccc1 | {
"plogp": {
"source": 2.02,
"target": 3.09,
"change": 1.07
},
"qed": {
"source": 0.67,
"target": 0.87,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.96,
"change": 0.94
},
"bbbp": {
"source": 0.97,
"target": 0.97,
"change": 0
},
"mutagenicity": ... | 1 | val | seen | O=C(NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:10ae83f48371f481 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC1CCC(CC(=O)NC2CCC(CCN3CCC(c4cccc5c4OCO5)CC3)CC2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "COC1CCC(CC(=O)NC2CCC(CCN3CCC(c4cccc5c4OCO5)CC3)CC2)C1", "properties": {"plogp": {"source": 1.39, "target": 2.75, "change": 1.36}, "qed": {"source": 0.59, "target": 0.7, "change": 0.11}, "drd2": {"source": 0.08, "target": 0.76, "change": 0.68}, "bbbp": {"source": 0.98, "target": 0.98, "change": 0.0}, ... | drd2+plogp+qed | COC1CCC(CC(=O)NC2CCC(CCN3CCC(c4cccc5c4OCO5)CC3)CC2)C1 | O=C(NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1)c1ccccc1 | {
"plogp": {
"source": 1.39,
"target": 2.75,
"change": 1.36
},
"qed": {
"source": 0.59,
"target": 0.7,
"change": 0.11
},
"drd2": {
"source": 0.08,
"target": 0.76,
"change": 0.68
},
"bbbp": {
"source": 0.98,
"target": 0.98,
"change": 0
},
"mutagenicity": ... | 5 | val | seen | O=C(NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:84b832c522237869 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 1.44, "change": 1.3}, "qed": {"source": 0.59, "target": 0.75, "change": 0.16}, "drd2": {"source": 0.3, "target": 0.78, "change": 0.48}, "bbbp": {"source": 0.68, "target": 0.97, "change": 0... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.14,
"target": 1.44,
"change": 1.3
},
"qed": {
"source": 0.59,
"target": 0.75,
"change": 0.16
},
"drd2": {
"source": 0.3,
"target": 0.78,
"change": 0.48
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity"... | 0 | val | seen | CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:3ad80563b6231b8a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> NC1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1 </SMILES> | {"source_smiles": "NS(=O)(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1", "properties": {"plogp": {"source": -0.51, "target": 0.7, "change": 1.21}, "qed": {"source": 0.54, "target": 0.65, "change": 0.11}, "drd2": {"source": 0.16, "target": 0.58, "change": 0.42}, "bbbp": {"source": 0.95, "target": 0.97, ... | drd2+plogp+qed | NS(=O)(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1 | NC1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1 | {
"plogp": {
"source": -0.51,
"target": 0.7,
"change": 1.21
},
"qed": {
"source": 0.54,
"target": 0.65,
"change": 0.11
},
"drd2": {
"source": 0.16,
"target": 0.58,
"change": 0.42
},
"bbbp": {
"source": 0.95,
"target": 0.97,
"change": 0.02
},
"mutagenicit... | 2 | val | seen | NC1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1 | drd2+plogp+qed |
mumoinstruct:train:f09189c67bc808f6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CC#CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.7, "target": 2.06, "change": 6.76}, "qed": {"source": 0.48, "target": 0.75, "change": 0.27}, "drd2": {"source": 0.04, "target": 0.89, "change": 0.85}, "bbbp": {"source": 0.94, "target": 0.99, "change... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | CC#CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | {
"plogp": {
"source": -4.7,
"target": 2.06,
"change": 6.76
},
"qed": {
"source": 0.48,
"target": 0.75,
"change": 0.27
},
"drd2": {
"source": 0.04,
"target": 0.89,
"change": 0.85
},
"bbbp": {
"source": 0.94,
"target": 0.99,
"change": 0.05
},
"mutagenicit... | 0 | val | seen | CC#CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:5b9532e23a3b6eea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.71, "target": -20.51, "change": 1.2}, "qed": {"source": 0.13, "target": 0.59, "change": 0.46}, "drd2": {"source": 0.04, "target": 0.5, "change": 0.46}, "bbbp": {"source": 0.48, "target": 0.91, "change"... | drd2+plogp+qed | N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.71,
"target": -20.51,
"change": 1.2
},
"qed": {
"source": 0.13,
"target": 0.59,
"change": 0.46
},
"drd2": {
"source": 0.04,
"target": 0.5,
"change": 0.46
},
"bbbp": {
"source": 0.48,
"target": 0.91,
"change": 0.43
},
"mutagenic... | 5 | val | seen | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:c0e0791c8639c251 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN2c3cccc4[nH]cc(c34)CC2C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CC(C)CCN1CCN2c3cccc4[nH]cc(c34)CC2C1 </SMILES> | {"source_smiles": "CN1CCN2c3cccc4[nH]cc(c34)CC2C1", "properties": {"plogp": {"source": -0.23, "target": 0.79, "change": 1.02}, "qed": {"source": 0.74, "target": 0.93, "change": 0.19}, "drd2": {"source": 0.63, "target": 0.85, "change": 0.22}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.01}, "mutagenicity": {"sou... | drd2+plogp+qed | CN1CCN2c3cccc4[nH]cc(c34)CC2C1 | CC(C)CCN1CCN2c3cccc4[nH]cc(c34)CC2C1 | {
"plogp": {
"source": -0.23,
"target": 0.79,
"change": 1.02
},
"qed": {
"source": 0.74,
"target": 0.93,
"change": 0.19
},
"drd2": {
"source": 0.63,
"target": 0.85,
"change": 0.22
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicity"... | 5 | val | seen | CC(C)CCN1CCN2c3cccc4[nH]cc(c34)CC2C1 | drd2+plogp+qed |
mumoinstruct:train:4b2d279fb34704c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -25.18, "target": -18.64, "change": 6.54}, "qed": {"source": 0.35, "target": 0.53, "change": 0.18}, "drd2": {"source": 0.49, "target": 0.8, "change": 0.31}, "bbbp": {"source": 0.84, "target": 0.... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -25.18,
"target": -18.64,
"change": 6.54
},
"qed": {
"source": 0.35,
"target": 0.53,
"change": 0.18
},
"drd2": {
"source": 0.49,
"target": 0.8,
"change": 0.31
},
"bbbp": {
"source": 0.84,
"target": 0.93,
"change": 0.09
},
"mutageni... | 4 | val | seen | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:11d66a3a825f605e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.33, "target": 1.48, "change": 1.81}, "qed": {"source": 0.18, "target": 0.51, "change": 0.33}, "drd2": {"source": 0.02, "target": 0.4, "change": 0.38}, "bbbp": {"source": 0.15, "target": 0.72, "ch... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 1.48,
"change": 1.81
},
"qed": {
"source": 0.18,
"target": 0.51,
"change": 0.33
},
"drd2": {
"source": 0.02,
"target": 0.4,
"change": 0.38
},
"bbbp": {
"source": 0.15,
"target": 0.72,
"change": 0.57
},
"mutagenicit... | 0 | val | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:aa786acea3ebba42 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCCc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 </SMILES> | {"source_smiles": "CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1", "properties": {"plogp": {"source": -0.26, "target": 0.99, "change": 1.25}, "qed": {"source": 0.68, "target": 0.79, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.5, "change": 0.49}, "bbbp": {"source": 0.47, "target": 0.83, "change": 0.36}, "muta... | drd2+plogp+qed | CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 | CCCc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 | {
"plogp": {
"source": -0.26,
"target": 0.99,
"change": 1.25
},
"qed": {
"source": 0.68,
"target": 0.79,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.5,
"change": 0.49
},
"bbbp": {
"source": 0.47,
"target": 0.83,
"change": 0.36
},
"mutagenicit... | 1 | val | seen | CCCc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:85f74879b06afc61 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCCN1CC2CC(C1)c1cccc(=O)n1C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> Cc1ccc(CCN2CC3CC(C2)c2cccc(=O)n2C3)cc1 </SMILES> | {"source_smiles": "C=CCCN1CC2CC(C1)c1cccc(=O)n1C2", "properties": {"plogp": {"source": -8.44, "target": -7.27, "change": 1.17}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.14, "target": 0.4, "change": 0.26}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}, "mutagenicity": {"so... | drd2+plogp+qed | C=CCCN1CC2CC(C1)c1cccc(=O)n1C2 | Cc1ccc(CCN2CC3CC(C2)c2cccc(=O)n2C3)cc1 | {
"plogp": {
"source": -8.44,
"target": -7.27,
"change": 1.17
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0.14,
"target": 0.4,
"change": 0.26
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenici... | 5 | val | seen | Cc1ccc(CCN2CC3CC(C2)c2cccc(=O)n2C3)cc1 | drd2+plogp+qed |
mumoinstruct:train:8504effee7c42d75 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> COc1ccccc1N1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1", "properties": {"plogp": {"source": -0.31, "target": 2.4, "change": 2.71}, "qed": {"source": 0.3, "target": 0.86, "change": 0.56}, "drd2": {"source": 0.2, "target": 0.86, "change": 0.66}, "bbbp": {"source": 0.98, "target": 1.0, "change": 0.... | drd2+plogp+qed | COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1 | COc1ccccc1N1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": -0.31,
"target": 2.4,
"change": 2.71
},
"qed": {
"source": 0.3,
"target": 0.86,
"change": 0.56
},
"drd2": {
"source": 0.2,
"target": 0.86,
"change": 0.66
},
"bbbp": {
"source": 0.98,
"target": 1,
"change": 0.02
},
"mutagenicity": {... | 1 | val | seen | COc1ccccc1N1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:f09189c67bc808f6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> N#CCC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.7, "target": 2.2, "change": 6.9}, "qed": {"source": 0.48, "target": 0.78, "change": 0.3}, "drd2": {"source": 0.04, "target": 0.82, "change": 0.78}, "bbbp": {"source": 0.94, "target": 0.98, "change": ... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | N#CCC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | {
"plogp": {
"source": -4.7,
"target": 2.2,
"change": 6.9
},
"qed": {
"source": 0.48,
"target": 0.78,
"change": 0.3
},
"drd2": {
"source": 0.04,
"target": 0.82,
"change": 0.78
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenicity":... | 0 | val | seen | N#CCC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:abf1d970184386fd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)c([N+](=O)[O-])c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "Cn1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)c([N+](=O)[O-])c1", "properties": {"plogp": {"source": -0.4, "target": 0.88, "change": 1.28}, "qed": {"source": 0.49, "target": 0.72, "change": 0.23}, "drd2": {"source": 0.03, "target": 0.33, "change": 0.3}, "bbbp": {"source": 0.13, "target": 0.18, "chan... | drd2+plogp+qed | Cn1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)c([N+](=O)[O-])c1 | O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.4,
"target": 0.88,
"change": 1.28
},
"qed": {
"source": 0.49,
"target": 0.72,
"change": 0.23
},
"drd2": {
"source": 0.03,
"target": 0.33,
"change": 0.3
},
"bbbp": {
"source": 0.13,
"target": 0.18,
"change": 0.05
},
"mutagenicity... | 0 | val | seen | O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O | drd2+plogp+qed |
mumoinstruct:train:aa922c271b30ab03 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NO", "properties": {"plogp": {"source": -0.2, "target": 1.39, "change": 1.59}, "qed": {"source": 0.25, "target": 0.7, "change": 0.45}, "drd2": {"source": 0.32, "target": 0.85, "change": 0.53}, "bbbp": {"source": 0.43, "target": 0.54, "change": 0.11}, "mutagenicity"... | drd2+plogp+qed | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NO | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.2,
"target": 1.39,
"change": 1.59
},
"qed": {
"source": 0.25,
"target": 0.7,
"change": 0.45
},
"drd2": {
"source": 0.32,
"target": 0.85,
"change": 0.53
},
"bbbp": {
"source": 0.43,
"target": 0.54,
"change": 0.11
},
"mutagenicity... | 0 | val | seen | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:194d2b64ff114071 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC1CN(CCc2ccccc2)CCC1(C)c1cccc(O)c1 </SMILES> | {"source_smiles": "CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1", "properties": {"plogp": {"source": -0.51, "target": 1.67, "change": 2.18}, "qed": {"source": 0.73, "target": 0.91, "change": 0.18}, "drd2": {"source": 0.07, "target": 0.38, "change": 0.31}, "bbbp": {"source": 0.71, "target": 0.97, "change": 0.26}, "mutagenic... | drd2+plogp+qed | CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 | CC1CN(CCc2ccccc2)CCC1(C)c1cccc(O)c1 | {
"plogp": {
"source": -0.51,
"target": 1.67,
"change": 2.18
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0.07,
"target": 0.38,
"change": 0.31
},
"bbbp": {
"source": 0.71,
"target": 0.97,
"change": 0.26
},
"mutagenici... | 4 | val | seen | CC1CN(CCc2ccccc2)CCC1(C)c1cccc(O)c1 | drd2+plogp+qed |
mumoinstruct:train:2a483f67faac8290 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penal... | <SMILES> C[N+](C)(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.27, "change": 9.54}, "qed": {"source": 0.26, "target": 0.49, "change": 0.23}, "drd2": {"source": 0.04, "target": 0.62, "change": 0.58}, "bbbp": {"source": 0.... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | C[N+](C)(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.27,
"change": 9.54
},
"qed": {
"source": 0.26,
"target": 0.49,
"change": 0.23
},
"drd2": {
"source": 0.04,
"target": 0.62,
"change": 0.58
},
"bbbp": {
"source": 0.57,
"target": 0.79,
"change": 0.22
},
"mutagen... | 1 | val | seen | C[N+](C)(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:097b25bcd72ab35b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1 </SMILES> | {"source_smiles": "c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1", "properties": {"plogp": {"source": -10.07, "target": 1.94, "change": 12.01}, "qed": {"source": 0.5, "target": 0.81, "change": 0.31}, "drd2": {"source": 0.05, "target": 0.38, "change": 0.33}, "bbbp": {"source": 0.83, "target": 0.99, "change": 0.16}, ... | drd2+plogp+qed | c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1 | c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1 | {
"plogp": {
"source": -10.07,
"target": 1.94,
"change": 12.01
},
"qed": {
"source": 0.5,
"target": 0.81,
"change": 0.31
},
"drd2": {
"source": 0.05,
"target": 0.38,
"change": 0.33
},
"bbbp": {
"source": 0.83,
"target": 0.99,
"change": 0.16
},
"mutagenic... | 4 | val | seen | c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:4f25383b773c5157 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(CCCOc2ccccc2[N+](=O)[O-])CC(C)O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CC1CN(CCCOc2ccccc2-c2ccccc2)CC(C)O1 </SMILES> | {"source_smiles": "CC1CN(CCCOc2ccccc2[N+](=O)[O-])CC(C)O1", "properties": {"plogp": {"source": 0.46, "target": 1.92, "change": 1.46}, "qed": {"source": 0.46, "target": 0.74, "change": 0.28}, "drd2": {"source": 0.0, "target": 0.28, "change": 0.28}, "bbbp": {"source": 0.99, "target": 0.97, "change": -0.02}, "mutagenicity... | drd2+plogp+qed | CC1CN(CCCOc2ccccc2[N+](=O)[O-])CC(C)O1 | CC1CN(CCCOc2ccccc2-c2ccccc2)CC(C)O1 | {
"plogp": {
"source": 0.46,
"target": 1.92,
"change": 1.46
},
"qed": {
"source": 0.46,
"target": 0.74,
"change": 0.28
},
"drd2": {
"source": 0,
"target": 0.28,
"change": 0.28
},
"bbbp": {
"source": 0.99,
"target": 0.97,
"change": -0.02
},
"mutagenicity"... | 5 | val | seen | CC1CN(CCCOc2ccccc2-c2ccccc2)CC(C)O1 | drd2+plogp+qed |
mumoinstruct:train:44a399d6e5a07d08 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 </SMILES> | {"source_smiles": "N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.71, "target": -19.51, "change": 2.2}, "qed": {"source": 0.13, "target": 0.67, "change": 0.54}, "drd2": {"source": 0.04, "target": 0.67, "change": 0.63}, "bbbp": {"source": 0.48, "target": 0.82, "change... | drd2+plogp+qed | N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | {
"plogp": {
"source": -21.71,
"target": -19.51,
"change": 2.2
},
"qed": {
"source": 0.13,
"target": 0.67,
"change": 0.54
},
"drd2": {
"source": 0.04,
"target": 0.67,
"change": 0.63
},
"bbbp": {
"source": 0.48,
"target": 0.82,
"change": 0.34
},
"mutageni... | 1 | val | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:253335b900c1f87f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cccnc1)C1CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C(O5)C1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> O=C1C(Cc2ccccc2)CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "O=C(Nc1cccnc1)C1CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C(O5)C1=O", "properties": {"plogp": {"source": -20.58, "target": -19.57, "change": 1.01}, "qed": {"source": 0.6, "target": 0.78, "change": 0.18}, "drd2": {"source": 0.3, "target": 0.53, "change": 0.23}, "bbbp": {"source": 0.89, "target": 0.96, "chang... | drd2+plogp+qed | O=C(Nc1cccnc1)C1CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C(O5)C1=O | O=C1C(Cc2ccccc2)CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -20.58,
"target": -19.57,
"change": 1.01
},
"qed": {
"source": 0.6,
"target": 0.78,
"change": 0.18
},
"drd2": {
"source": 0.3,
"target": 0.53,
"change": 0.23
},
"bbbp": {
"source": 0.89,
"target": 0.96,
"change": 0.07
},
"mutagenic... | 4 | val | seen | O=C1C(Cc2ccccc2)CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:0b4b374d4f2db596 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)N1CCN(c2ccccc2)CC1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> O=C(CN1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)N1CCN(c2ccccc2)CC1)NO", "properties": {"plogp": {"source": -0.07, "target": 1.48, "change": 1.55}, "qed": {"source": 0.47, "target": 0.83, "change": 0.36}, "drd2": {"source": 0.0, "target": 0.36, "change": 0.36}, "bbbp": {"source": 0.95, "target": 0.98, "change": 0.03}, "mutagenicity": {"so... | drd2+plogp+qed | O=C(CC(=O)N1CCN(c2ccccc2)CC1)NO | O=C(CN1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1 | {
"plogp": {
"source": -0.07,
"target": 1.48,
"change": 1.55
},
"qed": {
"source": 0.47,
"target": 0.83,
"change": 0.36
},
"drd2": {
"source": 0,
"target": 0.36,
"change": 0.36
},
"bbbp": {
"source": 0.95,
"target": 0.98,
"change": 0.03
},
"mutagenicity"... | 0 | val | seen | O=C(CN1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:68104530bfa7b68c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccs5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.92, "target": 3.41, "change": 1.49}, "qed": {"source": 0.31, "target": 0.44, "change": 0.13}, "drd2": {"source": 0.26, "target": 0.78, "change": 0.52}, "bbbp": {"source": 0.55, "target"... | drd2+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccs5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.92,
"target": 3.41,
"change": 1.49
},
"qed": {
"source": 0.31,
"target": 0.44,
"change": 0.13
},
"drd2": {
"source": 0.26,
"target": 0.78,
"change": 0.52
},
"bbbp": {
"source": 0.55,
"target": 0.92,
"change": 0.37
},
"mutagenicit... | 1 | val | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccs5)CC4)cccc3[nH]2)cc1 | drd2+plogp+qed |
mumoinstruct:train:5ca090bfdfb4931b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CNC(=O)c1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 </SMILES> | {"source_smiles": "O=C(CNC(=O)c1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -20.79, "target": -19.66, "change": 1.13}, "qed": {"source": 0.47, "target": 0.6, "change": 0.13}, "drd2": {"source": 0.24, "target": 0.48, "change": 0.24}, "bbbp": {"source": 0.61, "target": 0.9, "ch... | drd2+plogp+qed | O=C(CNC(=O)c1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | {
"plogp": {
"source": -20.79,
"target": -19.66,
"change": 1.13
},
"qed": {
"source": 0.47,
"target": 0.6,
"change": 0.13
},
"drd2": {
"source": 0.24,
"target": 0.48,
"change": 0.24
},
"bbbp": {
"source": 0.61,
"target": 0.9,
"change": 0.29
},
"mutagenic... | 1 | val | seen | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | drd2+plogp+qed |
mumoinstruct:train:f51aad7f92db9582 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(NCC(O)CO)CC3)cc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCNCC3)cc12 </SMILES> | {"source_smiles": "COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(NCC(O)CO)CC3)cc12", "properties": {"plogp": {"source": 0.69, "target": 1.74, "change": 1.05}, "qed": {"source": 0.48, "target": 0.77, "change": 0.29}, "drd2": {"source": 0.26, "target": 0.56, "change": 0.3}, "bbbp": {"source": 0.71, "target": 0.94, "change": 0.23}, "m... | drd2+plogp+qed | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(NCC(O)CO)CC3)cc12 | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCNCC3)cc12 | {
"plogp": {
"source": 0.69,
"target": 1.74,
"change": 1.05
},
"qed": {
"source": 0.48,
"target": 0.77,
"change": 0.29
},
"drd2": {
"source": 0.26,
"target": 0.56,
"change": 0.3
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenicity... | 2 | val | seen | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCNCC3)cc12 | drd2+plogp+qed |
mumoinstruct:train:801682e020fe38be | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CCC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> c1ccc(CN2CCN(c3cccc4c3OCCO4)CC2)cc1 </SMILES> | {"source_smiles": "O=C1CCC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1", "properties": {"plogp": {"source": -0.24, "target": 1.72, "change": 1.96}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.05, "target": 0.88, "change": 0.83}, "bbbp": {"source": 1.0, "target": 1.0, "change": 0.0}, "mutagenicity"... | drd2+plogp+qed | O=C1CCC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1 | c1ccc(CN2CCN(c3cccc4c3OCCO4)CC2)cc1 | {
"plogp": {
"source": -0.24,
"target": 1.72,
"change": 1.96
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0.05,
"target": 0.88,
"change": 0.83
},
"bbbp": {
"source": 1,
"target": 1,
"change": 0
},
"mutagenicity": {
... | 4 | val | seen | c1ccc(CN2CCN(c3cccc4c3OCCO4)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:d9bee1909d0cd621 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NO)c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccc3)CC1)O2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccc3)CC1)O2 </SMILES> | {"source_smiles": "O=C(NO)c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccc3)CC1)O2", "properties": {"plogp": {"source": 0.74, "target": 1.79, "change": 1.05}, "qed": {"source": 0.65, "target": 0.84, "change": 0.19}, "drd2": {"source": 0.1, "target": 0.7, "change": 0.6}, "bbbp": {"source": 0.91, "target": 0.99, "change": 0.08}, "mutage... | drd2+plogp+qed | O=C(NO)c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccc3)CC1)O2 | Cc1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccc3)CC1)O2 | {
"plogp": {
"source": 0.74,
"target": 1.79,
"change": 1.05
},
"qed": {
"source": 0.65,
"target": 0.84,
"change": 0.19
},
"drd2": {
"source": 0.1,
"target": 0.7,
"change": 0.6
},
"bbbp": {
"source": 0.91,
"target": 0.99,
"change": 0.08
},
"mutagenicity":... | 5 | val | seen | Cc1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccc3)CC1)O2 | drd2+plogp+qed |
mumoinstruct:train:efb1c6e2ed509b3a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2C(=O)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CCN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C </SMILES> | {"source_smiles": "CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2C(=O)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -7.01, "target": -0.11, "change": 6.9}, "qed": {"source": 0.65, "target": 0.91, "change": 0.26}, "drd2": {"source": 0.03, "target": 0.8, "change": 0.77}, "bbbp": {"source": 0.84, "target": 0.99, "change": ... | drd2+plogp+qed | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2C(=O)C12CC3CC(CC(C3)C1)C2 | CCN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C | {
"plogp": {
"source": -7.01,
"target": -0.11,
"change": 6.9
},
"qed": {
"source": 0.65,
"target": 0.91,
"change": 0.26
},
"drd2": {
"source": 0.03,
"target": 0.8,
"change": 0.77
},
"bbbp": {
"source": 0.84,
"target": 0.99,
"change": 0.15
},
"mutagenicit... | 0 | val | seen | CCN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C | drd2+plogp+qed |
mumoinstruct:train:fa6ad5126da84fbb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 </SMILES> | {"source_smiles": "O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.68, "target": -19.51, "change": 2.17}, "qed": {"source": 0.52, "target": 0.67, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.67, "change": 0.64}, "bbbp": {"source": 0.76, "target": 0.82, "... | drd2+plogp+qed | O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | {
"plogp": {
"source": -21.68,
"target": -19.51,
"change": 2.17
},
"qed": {
"source": 0.52,
"target": 0.67,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.67,
"change": 0.64
},
"bbbp": {
"source": 0.76,
"target": 0.82,
"change": 0.06
},
"mutagen... | 2 | val | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:c22bf020b91c7b4a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1NC(=O)C2(CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)N1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "O=C1NC(=O)C2(CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)N1", "properties": {"plogp": {"source": -21.98, "target": -20.39, "change": 1.59}, "qed": {"source": 0.53, "target": 0.85, "change": 0.32}, "drd2": {"source": 0.16, "target": 0.65, "change": 0.49}, "bbbp": {"source": 0.94, "target": 0.98, "change"... | drd2+plogp+qed | O=C1NC(=O)C2(CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)N1 | O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.98,
"target": -20.39,
"change": 1.59
},
"qed": {
"source": 0.53,
"target": 0.85,
"change": 0.32
},
"drd2": {
"source": 0.16,
"target": 0.65,
"change": 0.49
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagen... | 4 | val | seen | O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:48ced8fa23ea075c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> c1ccc(CN2CCN(c3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1", "properties": {"plogp": {"source": -7.32, "target": 2.55, "change": 9.87}, "qed": {"source": 0.6, "target": 0.83, "change": 0.23}, "drd2": {"source": 0.06, "target": 0.93, "change": 0.87}, "bbbp": {"source": 0.98, "target": 1.0, "change": 0.02}, "mutagen... | drd2+plogp+qed | c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1 | c1ccc(CN2CCN(c3ccccc3)CC2)cc1 | {
"plogp": {
"source": -7.32,
"target": 2.55,
"change": 9.87
},
"qed": {
"source": 0.6,
"target": 0.83,
"change": 0.23
},
"drd2": {
"source": 0.06,
"target": 0.93,
"change": 0.87
},
"bbbp": {
"source": 0.98,
"target": 1,
"change": 0.02
},
"mutagenicity":... | 0 | val | seen | c1ccc(CN2CCN(c3ccccc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:daebbe74d1bff508 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C#CCOCCn1c(N2CCN(C)CC2)nc2ccccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CN1CCN(c2nc3ccccc3n2CCc2ccccc2)CC1 </SMILES> | {"source_smiles": "C#CCOCCn1c(N2CCN(C)CC2)nc2ccccc21", "properties": {"plogp": {"source": 0.22, "target": 1.91, "change": 1.69}, "qed": {"source": 0.62, "target": 0.74, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.01}, "mutagenicity": {"s... | drd2+plogp+qed | C#CCOCCn1c(N2CCN(C)CC2)nc2ccccc21 | CN1CCN(c2nc3ccccc3n2CCc2ccccc2)CC1 | {
"plogp": {
"source": 0.22,
"target": 1.91,
"change": 1.69
},
"qed": {
"source": 0.62,
"target": 0.74,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicity":... | 0 | val | seen | CN1CCN(c2nc3ccccc3n2CCc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:295fa1ec5598f101 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> O=C1CCC(CCN2CC(N3CCC(O)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1 </SMILES> | {"source_smiles": "NS(=O)(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1", "properties": {"plogp": {"source": -0.51, "target": 0.76, "change": 1.27}, "qed": {"source": 0.54, "target": 0.65, "change": 0.11}, "drd2": {"source": 0.16, "target": 0.53, "change": 0.37}, "bbbp": {"source": 0.95, "target": 0.95,... | drd2+plogp+qed | NS(=O)(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1 | O=C1CCC(CCN2CC(N3CCC(O)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1 | {
"plogp": {
"source": -0.51,
"target": 0.76,
"change": 1.27
},
"qed": {
"source": 0.54,
"target": 0.65,
"change": 0.11
},
"drd2": {
"source": 0.16,
"target": 0.53,
"change": 0.37
},
"bbbp": {
"source": 0.95,
"target": 0.95,
"change": 0
},
"mutagenicity"... | 5 | val | seen | O=C1CCC(CCN2CC(N3CCC(O)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1 | drd2+plogp+qed |
mumoinstruct:train:87a03b9bd02c2e91 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(CC(=O)N2CCc3ccc(S(=O)(=O)N(C)C)cc32)CCN1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC1CN(CC(=O)N2CCc3ccc(Cc4ccccc4)cc32)CCN1 </SMILES> | {"source_smiles": "CC1CN(CC(=O)N2CCc3ccc(S(=O)(=O)N(C)C)cc32)CCN1", "properties": {"plogp": {"source": -1.34, "target": 0.54, "change": 1.88}, "qed": {"source": 0.82, "target": 0.92, "change": 0.1}, "drd2": {"source": 0.04, "target": 0.79, "change": 0.75}, "bbbp": {"source": 0.92, "target": 0.99, "change": 0.07}, "muta... | drd2+plogp+qed | CC1CN(CC(=O)N2CCc3ccc(S(=O)(=O)N(C)C)cc32)CCN1 | CC1CN(CC(=O)N2CCc3ccc(Cc4ccccc4)cc32)CCN1 | {
"plogp": {
"source": -1.34,
"target": 0.54,
"change": 1.88
},
"qed": {
"source": 0.82,
"target": 0.92,
"change": 0.1
},
"drd2": {
"source": 0.04,
"target": 0.79,
"change": 0.75
},
"bbbp": {
"source": 0.92,
"target": 0.99,
"change": 0.07
},
"mutagenicit... | 2 | val | seen | CC1CN(CC(=O)N2CCc3ccc(Cc4ccccc4)cc32)CCN1 | drd2+plogp+qed |
mumoinstruct:train:86288a198ab5418b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> OC(CNCCOc1ccc(F)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "NC(=O)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.88, "target": 1.03, "change": 1.91}, "qed": {"source": 0.32, "target": 0.7, "change": 0.38}, "drd2": {"source": 0.08, "target": 0.85, "change": 0.77}, "bbbp": {"source": 0.35, "target": 0.8, "change": 0.45}, "mutagen... | drd2+plogp+qed | NC(=O)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.88,
"target": 1.03,
"change": 1.91
},
"qed": {
"source": 0.32,
"target": 0.7,
"change": 0.38
},
"drd2": {
"source": 0.08,
"target": 0.85,
"change": 0.77
},
"bbbp": {
"source": 0.35,
"target": 0.8,
"change": 0.45
},
"mutagenicity... | 0 | val | seen | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:4c1f05a0f9fb79a2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient ... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.61, "target": -25.66, "change": 2.95}, "qed": {"source": 0.29, "target": 0.5, "change": 0.21}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source... | drd2+plogp+qed | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.61,
"target": -25.66,
"change": 2.95
},
"qed": {
"source": 0.29,
"target": 0.5,
"change": 0.21
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.53,
"target": 0.96,
"change": 0.43
},
"mutageni... | 1 | val | seen | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:e4ce8ad66aea9c5d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCc3ccccc3)C2)C1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1Cl </SMILES> | {"source_smiles": "CCC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCc3ccccc3)C2)C1=O", "properties": {"plogp": {"source": 1.47, "target": 2.66, "change": 1.19}, "qed": {"source": 0.41, "target": 0.65, "change": 0.24}, "drd2": {"source": 0.01, "target": 0.38, "change": 0.37}, "bbbp": {"source": 0.98, "target": 0.97, "change": -0.01... | drd2+plogp+qed | CCC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCc3ccccc3)C2)C1=O | O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1Cl | {
"plogp": {
"source": 1.47,
"target": 2.66,
"change": 1.19
},
"qed": {
"source": 0.41,
"target": 0.65,
"change": 0.24
},
"drd2": {
"source": 0.01,
"target": 0.38,
"change": 0.37
},
"bbbp": {
"source": 0.98,
"target": 0.97,
"change": -0.01
},
"mutagenici... | 4 | val | seen | O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1Cl | drd2+plogp+qed |
mumoinstruct:train:181de6df3bfd29b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23Cc4nc5ccc([N+](=O)[O-])cc5cc4CC2(O)C1Cc1ccc(O)cc13 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> Cc1cccc2cc3c(nc12)CC12CCN(C)C(Cc4ccc(O)cc41)C2(O)C3 </SMILES> | {"source_smiles": "CN1CCC23Cc4nc5ccc([N+](=O)[O-])cc5cc4CC2(O)C1Cc1ccc(O)cc13", "properties": {"plogp": {"source": -8.42, "target": -1.09, "change": 7.33}, "qed": {"source": 0.47, "target": 0.62, "change": 0.15}, "drd2": {"source": 0.23, "target": 0.74, "change": 0.51}, "bbbp": {"source": 0.89, "target": 0.96, "change"... | drd2+plogp+qed | CN1CCC23Cc4nc5ccc([N+](=O)[O-])cc5cc4CC2(O)C1Cc1ccc(O)cc13 | Cc1cccc2cc3c(nc12)CC12CCN(C)C(Cc4ccc(O)cc41)C2(O)C3 | {
"plogp": {
"source": -8.42,
"target": -1.09,
"change": 7.33
},
"qed": {
"source": 0.47,
"target": 0.62,
"change": 0.15
},
"drd2": {
"source": 0.23,
"target": 0.74,
"change": 0.51
},
"bbbp": {
"source": 0.89,
"target": 0.96,
"change": 0.07
},
"mutagenic... | 2 | val | seen | Cc1cccc2cc3c(nc12)CC12CCN(C)C(Cc4ccc(O)cc41)C2(O)C3 | drd2+plogp+qed |
mumoinstruct:train:1f9f2c7fc2a88245 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)c1cccn1C1CCN(CCN2C(=O)CCC2=O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> COC(=O)c1cccn1C1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "COC(=O)c1cccn1C1CCN(CCN2C(=O)CCC2=O)CC1", "properties": {"plogp": {"source": -0.12, "target": 1.87, "change": 1.99}, "qed": {"source": 0.6, "target": 0.81, "change": 0.21}, "drd2": {"source": 0.03, "target": 0.87, "change": 0.84}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}, "mutagenicit... | drd2+plogp+qed | COC(=O)c1cccn1C1CCN(CCN2C(=O)CCC2=O)CC1 | COC(=O)c1cccn1C1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": -0.12,
"target": 1.87,
"change": 1.99
},
"qed": {
"source": 0.6,
"target": 0.81,
"change": 0.21
},
"drd2": {
"source": 0.03,
"target": 0.87,
"change": 0.84
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicit... | 2 | val | seen | COC(=O)c1cccn1C1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:5b624abef62a0d56 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> O=C(Cc1cccc(O)c1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 1.83, "change": 1.63}, "qed": {"source": 0.42, "target": 0.89, "change": 0.47}, "drd2": {"source": 0.01, "target": 0.36, "change": 0.35}, "bbbp": {"source": 0.92, "target": 0.9, "change": -0.02}, "mutagenicity": {"s... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | O=C(Cc1cccc(O)c1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 1.83,
"change": 1.63
},
"qed": {
"source": 0.42,
"target": 0.89,
"change": 0.47
},
"drd2": {
"source": 0.01,
"target": 0.36,
"change": 0.35
},
"bbbp": {
"source": 0.92,
"target": 0.9,
"change": -0.02
},
"mutagenicity... | 1 | val | seen | O=C(Cc1cccc(O)c1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:5d03b6d3b580ff1c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC(Cc1ccc(OCCN2CCNCC2)cc1F)NC(=O)C1NC2CCC1C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "N#CC(Cc1ccc(OCCN2CCNCC2)cc1F)NC(=O)C1NC2CCC1C2", "properties": {"plogp": {"source": -2.96, "target": -1.59, "change": 1.37}, "qed": {"source": 0.58, "target": 0.77, "change": 0.19}, "drd2": {"source": 0.18, "target": 0.7, "change": 0.52}, "bbbp": {"source": 0.89, "target": 0.97, "change": 0.08}, "mut... | drd2+plogp+qed | N#CC(Cc1ccc(OCCN2CCNCC2)cc1F)NC(=O)C1NC2CCC1C2 | CCN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -2.96,
"target": -1.59,
"change": 1.37
},
"qed": {
"source": 0.58,
"target": 0.77,
"change": 0.19
},
"drd2": {
"source": 0.18,
"target": 0.7,
"change": 0.52
},
"bbbp": {
"source": 0.89,
"target": 0.97,
"change": 0.08
},
"mutagenici... | 4 | val | seen | CCN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:2ff85555d214f030 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(=O)NC1CC2CC(c3cccc(O)c3)(C1)C(C)CN2CCCc1ccccc1)c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> CC1CN(CCCc2ccccc2)C2CC(N(C)C)CC1(c1cccc(O)c1)C2 </SMILES> | {"source_smiles": "CC(C(=O)NC1CC2CC(c3cccc(O)c3)(C1)C(C)CN2CCCc1ccccc1)c1ccccc1", "properties": {"plogp": {"source": -6.09, "target": 0.11, "change": 6.2}, "qed": {"source": 0.4, "target": 0.77, "change": 0.37}, "drd2": {"source": 0.16, "target": 0.74, "change": 0.58}, "bbbp": {"source": 0.86, "target": 0.99, "change":... | drd2+plogp+qed | CC(C(=O)NC1CC2CC(c3cccc(O)c3)(C1)C(C)CN2CCCc1ccccc1)c1ccccc1 | CC1CN(CCCc2ccccc2)C2CC(N(C)C)CC1(c1cccc(O)c1)C2 | {
"plogp": {
"source": -6.09,
"target": 0.11,
"change": 6.2
},
"qed": {
"source": 0.4,
"target": 0.77,
"change": 0.37
},
"drd2": {
"source": 0.16,
"target": 0.74,
"change": 0.58
},
"bbbp": {
"source": 0.86,
"target": 0.99,
"change": 0.13
},
"mutagenicity... | 4 | val | seen | CC1CN(CCCc2ccccc2)C2CC(N(C)C)CC1(c1cccc(O)c1)C2 | drd2+plogp+qed |
mumoinstruct:train:8d467d93324bca97 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cn(C2CC(N)C(CO)O2)c(=O)[nH]c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CCCN(CCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO </SMILES> | {"source_smiles": "Cc1cn(C2CC(N)C(CO)O2)c(=O)[nH]c1=O", "properties": {"plogp": {"source": -3.24, "target": -1.88, "change": 1.36}, "qed": {"source": 0.58, "target": 0.77, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.46, "target": 0.51, "change": 0.05}, "mutagenicity": ... | drd2+plogp+qed | Cc1cn(C2CC(N)C(CO)O2)c(=O)[nH]c1=O | CCCN(CCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | {
"plogp": {
"source": -3.24,
"target": -1.88,
"change": 1.36
},
"qed": {
"source": 0.58,
"target": 0.77,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.46,
"target": 0.51,
"change": 0.05
},
"mutagenicity... | 1 | val | seen | CCCN(CCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | drd2+plogp+qed |
mumoinstruct:train:9f779ef6fb2a62fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(CN2CCCNCCCNCCNCCC2)c2cccnc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> Oc1ccc(CN2CCN(c3ccccc3)CC2)c2cccnc12 </SMILES> | {"source_smiles": "Oc1ccc(CN2CCCNCCCNCCNCCC2)c2cccnc12", "properties": {"plogp": {"source": -31.79, "target": 2.04, "change": 33.83}, "qed": {"source": 0.64, "target": 0.8, "change": 0.16}, "drd2": {"source": 0.22, "target": 0.7, "change": 0.48}, "bbbp": {"source": 0.51, "target": 0.97, "change": 0.46}, "mutagenicity":... | drd2+plogp+qed | Oc1ccc(CN2CCCNCCCNCCNCCC2)c2cccnc12 | Oc1ccc(CN2CCN(c3ccccc3)CC2)c2cccnc12 | {
"plogp": {
"source": -31.79,
"target": 2.04,
"change": 33.83
},
"qed": {
"source": 0.64,
"target": 0.8,
"change": 0.16
},
"drd2": {
"source": 0.22,
"target": 0.7,
"change": 0.48
},
"bbbp": {
"source": 0.51,
"target": 0.97,
"change": 0.46
},
"mutagenici... | 0 | val | seen | Oc1ccc(CN2CCN(c3ccccc3)CC2)c2cccnc12 | drd2+plogp+qed |
mumoinstruct:train:bc0766c088f261a2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient ... | <SMILES> Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -25.88, "change": 3.3}, "qed": {"source": 0.16, "target": 0.67, "change": 0.51}, "drd2": {"source": 0.03, "target": 0.95, "change": 0.92}, "bbbp": {"source... | drd2+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.18,
"target": -25.88,
"change": 3.3
},
"qed": {
"source": 0.16,
"target": 0.67,
"change": 0.51
},
"drd2": {
"source": 0.03,
"target": 0.95,
"change": 0.92
},
"bbbp": {
"source": 0.3,
"target": 0.97,
"change": 0.67
},
"mutagenic... | 1 | val | seen | Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:5a0545783f3ccda7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1CCN(c2ccccn2)CC1)N1c2ccccc2CCc2ccccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=C(CN1CCN(c2ccccn2)CC1)N1CCc2ccccc21 </SMILES> | {"source_smiles": "O=C(CN1CCN(c2ccccn2)CC1)N1c2ccccc2CCc2ccccc21", "properties": {"plogp": {"source": -1.47, "target": 0.96, "change": 2.43}, "qed": {"source": 0.68, "target": 0.86, "change": 0.18}, "drd2": {"source": 0.19, "target": 0.93, "change": 0.74}, "bbbp": {"source": 0.98, "target": 1.0, "change": 0.02}, "mutag... | drd2+plogp+qed | O=C(CN1CCN(c2ccccn2)CC1)N1c2ccccc2CCc2ccccc21 | O=C(CN1CCN(c2ccccn2)CC1)N1CCc2ccccc21 | {
"plogp": {
"source": -1.47,
"target": 0.96,
"change": 2.43
},
"qed": {
"source": 0.68,
"target": 0.86,
"change": 0.18
},
"drd2": {
"source": 0.19,
"target": 0.93,
"change": 0.74
},
"bbbp": {
"source": 0.98,
"target": 1,
"change": 0.02
},
"mutagenicity"... | 2 | val | seen | O=C(CN1CCN(c2ccccn2)CC1)N1CCc2ccccc21 | drd2+plogp+qed |
mumoinstruct:train:024ab57b789eaad7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CN(C)CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1", "properties": {"plogp": {"source": 0.79, "target": 2.02, "change": 1.23}, "qed": {"source": 0.22, "target": 0.66, "change": 0.44}, "drd2": {"source": 0.07, "target": 0.74, "change": 0.67}, "bbbp": {"source": 0.95, "target": 0.99, "chan... | drd2+plogp+qed | Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 | CN(C)CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 0.79,
"target": 2.02,
"change": 1.23
},
"qed": {
"source": 0.22,
"target": 0.66,
"change": 0.44
},
"drd2": {
"source": 0.07,
"target": 0.74,
"change": 0.67
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenicit... | 5 | val | seen | CN(C)CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:cf605efbc9fafd96 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(C)C)c(OCC(O)CN2CCN(CCO)CC2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> Cc1ccc(C(C)C)c(OCC(O)CN2CCc3ccccc3C2)c1 </SMILES> | {"source_smiles": "Cc1ccc(C(C)C)c(OCC(O)CN2CCN(CCO)CC2)c1", "properties": {"plogp": {"source": 0.02, "target": 1.76, "change": 1.74}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.2, "change": 0.2}, "bbbp": {"source": 0.68, "target": 0.89, "change": 0.21}, "mutagenicity": ... | drd2+plogp+qed | Cc1ccc(C(C)C)c(OCC(O)CN2CCN(CCO)CC2)c1 | Cc1ccc(C(C)C)c(OCC(O)CN2CCc3ccccc3C2)c1 | {
"plogp": {
"source": 0.02,
"target": 1.76,
"change": 1.74
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.2,
"change": 0.2
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenicity": {... | 2 | val | seen | Cc1ccc(C(C)C)c(OCC(O)CN2CCc3ccccc3C2)c1 | drd2+plogp+qed |
mumoinstruct:train:c2e9c161c99c0bc6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C1CC2C3Cc4ccc(OC)cc4C2(CCN3CC2CCC2)CC1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> C=C1CCC2C3Cc4ccc(OC)cc4C2(CCN3CC2CCC2)C1 </SMILES> | {"source_smiles": "CCOC(=O)C1CC2C3Cc4ccc(OC)cc4C2(CCN3CC2CCC2)CC1=O", "properties": {"plogp": {"source": -7.93, "target": -6.84, "change": 1.09}, "qed": {"source": 0.55, "target": 0.74, "change": 0.19}, "drd2": {"source": 0.02, "target": 0.53, "change": 0.51}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "m... | drd2+plogp+qed | CCOC(=O)C1CC2C3Cc4ccc(OC)cc4C2(CCN3CC2CCC2)CC1=O | C=C1CCC2C3Cc4ccc(OC)cc4C2(CCN3CC2CCC2)C1 | {
"plogp": {
"source": -7.93,
"target": -6.84,
"change": 1.09
},
"qed": {
"source": 0.55,
"target": 0.74,
"change": 0.19
},
"drd2": {
"source": 0.02,
"target": 0.53,
"change": 0.51
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity... | 2 | val | seen | C=C1CCC2C3Cc4ccc(OC)cc4C2(CCN3CC2CCC2)C1 | drd2+plogp+qed |
mumoinstruct:train:4c1f05a0f9fb79a2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient ... | <SMILES> Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.61, "target": -19.67, "change": 8.94}, "qed": {"source": 0.29, "target": 0.73, "change": 0.44}, "drd2": {"source": 0.03, "target": 0.87, "change": 0.84}, "bbbp": {"sourc... | drd2+plogp+qed | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -28.61,
"target": -19.67,
"change": 8.94
},
"qed": {
"source": 0.29,
"target": 0.73,
"change": 0.44
},
"drd2": {
"source": 0.03,
"target": 0.87,
"change": 0.84
},
"bbbp": {
"source": 0.53,
"target": 0.97,
"change": 0.44
},
"mutagen... | 1 | val | seen | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:f31ead9854e47580 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)CCNCC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> O=C(C=CCN1CCC(F)(F)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 </SMILES> | {"source_smiles": "CS(=O)(=O)CCNCC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1", "properties": {"plogp": {"source": 0.87, "target": 2.26, "change": 1.39}, "qed": {"source": 0.32, "target": 0.46, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.25, "change": 0.23}, "bbbp": {"source": 0.87, "target": 0.96, "change": 0.09... | drd2+plogp+qed | CS(=O)(=O)CCNCC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 | O=C(C=CCN1CCC(F)(F)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 | {
"plogp": {
"source": 0.87,
"target": 2.26,
"change": 1.39
},
"qed": {
"source": 0.32,
"target": 0.46,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.25,
"change": 0.23
},
"bbbp": {
"source": 0.87,
"target": 0.96,
"change": 0.09
},
"mutagenicit... | 4 | val | seen | O=C(C=CCN1CCC(F)(F)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 | drd2+plogp+qed |
mumoinstruct:train:6c613737d082c3ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCCN1CCN(c2ccccc2OC)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> COc1ccccc1N1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "COCCCN1CCN(c2ccccc2OC)CC1", "properties": {"plogp": {"source": 1.36, "target": 2.4, "change": 1.04}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.86, "change": 0.85}, "bbbp": {"source": 1.0, "target": 1.0, "change": 0.0}, "mutagenicity": {"source": 0.5... | drd2+plogp+qed | COCCCN1CCN(c2ccccc2OC)CC1 | COc1ccccc1N1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 1.36,
"target": 2.4,
"change": 1.04
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.86,
"change": 0.85
},
"bbbp": {
"source": 1,
"target": 1,
"change": 0
},
"mutagenicity": {
... | 4 | val | seen | COc1ccccc1N1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:4bf19ed914e48df2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> O=C(Cc1cccnc1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 0.46, "target": 1.62, "change": 1.16}, "qed": {"source": 0.78, "target": 0.92, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.74, "change": 0.73}, "bbbp": {"source": 0.83, "target": 0.96, "change": 0.13}, "mutagenicity": {... | drd2+plogp+qed | O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1 | O=C(Cc1cccnc1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.46,
"target": 1.62,
"change": 1.16
},
"qed": {
"source": 0.78,
"target": 0.92,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.74,
"change": 0.73
},
"bbbp": {
"source": 0.83,
"target": 0.96,
"change": 0.13
},
"mutagenicit... | 1 | val | seen | O=C(Cc1cccnc1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:0dad3fa2f5f6cd78 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(CCCc2cn(-c3ccn4nccc4c3)nn2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> COc1ccccc1N1CCN(CCCc2cn(-c3ccc(F)cc3)nn2)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(CCCc2cn(-c3ccn4nccc4c3)nn2)CC1", "properties": {"plogp": {"source": 0.71, "target": 1.71, "change": 1.0}, "qed": {"source": 0.46, "target": 0.61, "change": 0.15}, "drd2": {"source": 0.33, "target": 0.91, "change": 0.58}, "bbbp": {"source": 0.88, "target": 0.95, "change": 0.07}, "mutag... | drd2+plogp+qed | COc1ccccc1N1CCN(CCCc2cn(-c3ccn4nccc4c3)nn2)CC1 | COc1ccccc1N1CCN(CCCc2cn(-c3ccc(F)cc3)nn2)CC1 | {
"plogp": {
"source": 0.71,
"target": 1.71,
"change": 1
},
"qed": {
"source": 0.46,
"target": 0.61,
"change": 0.15
},
"drd2": {
"source": 0.33,
"target": 0.91,
"change": 0.58
},
"bbbp": {
"source": 0.88,
"target": 0.95,
"change": 0.07
},
"mutagenicity":... | 5 | val | seen | COc1ccccc1N1CCN(CCCc2cn(-c3ccc(F)cc3)nn2)CC1 | drd2+plogp+qed |
mumoinstruct:train:516c0f909dd98b0c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCC(O)CN1CCC(NC(=O)c2ccccc2Cl)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1Cl </SMILES> | {"source_smiles": "COCC(O)CN1CCC(NC(=O)c2ccccc2Cl)CC1", "properties": {"plogp": {"source": 0.31, "target": 2.76, "change": 2.45}, "qed": {"source": 0.83, "target": 0.93, "change": 0.1}, "drd2": {"source": 0.04, "target": 0.29, "change": 0.25}, "bbbp": {"source": 0.87, "target": 0.98, "change": 0.11}, "mutagenicity": {"... | drd2+plogp+qed | COCC(O)CN1CCC(NC(=O)c2ccccc2Cl)CC1 | O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1Cl | {
"plogp": {
"source": 0.31,
"target": 2.76,
"change": 2.45
},
"qed": {
"source": 0.83,
"target": 0.93,
"change": 0.1
},
"drd2": {
"source": 0.04,
"target": 0.29,
"change": 0.25
},
"bbbp": {
"source": 0.87,
"target": 0.98,
"change": 0.11
},
"mutagenicity... | 5 | val | seen | O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1Cl | drd2+plogp+qed |
mumoinstruct:train:0b316afe1719e103 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=C1C(=O)OC2=C1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "C=C1C(=O)OC2=C1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5", "properties": {"plogp": {"source": -20.83, "target": -19.67, "change": 1.16}, "qed": {"source": 0.59, "target": 0.73, "change": 0.14}, "drd2": {"source": 0.19, "target": 0.87, "change": 0.68}, "bbbp": {"source": 0.96, "target": 0.97, "change": ... | drd2+plogp+qed | C=C1C(=O)OC2=C1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -20.83,
"target": -19.67,
"change": 1.16
},
"qed": {
"source": 0.59,
"target": 0.73,
"change": 0.14
},
"drd2": {
"source": 0.19,
"target": 0.87,
"change": 0.68
},
"bbbp": {
"source": 0.96,
"target": 0.97,
"change": 0.01
},
"mutagen... | 2 | val | seen | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:88a6cd87151429f2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NCC(O)CO)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NCC(O)CO)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1", "properties": {"plogp": {"source": -0.08, "target": 1.72, "change": 1.8}, "qed": {"source": 0.29, "target": 0.51, "change": 0.22}, "drd2": {"source": 0.02, "target": 0.38, "change": 0.36}, "bbbp": {"source": 0.36, "target": 0.69... | drd2+plogp+qed | COc1cc(C(=O)NCC(O)CO)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | {
"plogp": {
"source": -0.08,
"target": 1.72,
"change": 1.8
},
"qed": {
"source": 0.29,
"target": 0.51,
"change": 0.22
},
"drd2": {
"source": 0.02,
"target": 0.38,
"change": 0.36
},
"bbbp": {
"source": 0.36,
"target": 0.69,
"change": 0.33
},
"mutagenicit... | 2 | val | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | drd2+plogp+qed |
mumoinstruct:train:80a0eb66c949e9e5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Oc1ccccc1N1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1", "properties": {"plogp": {"source": -7.32, "target": 2.09, "change": 9.41}, "qed": {"source": 0.6, "target": 0.93, "change": 0.33}, "drd2": {"source": 0.06, "target": 0.9, "change": 0.84}, "bbbp": {"source": 0.98, "target": 0.98, "change": 0.0}, "mutageni... | drd2+plogp+qed | c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1 | Oc1ccccc1N1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": -7.32,
"target": 2.09,
"change": 9.41
},
"qed": {
"source": 0.6,
"target": 0.93,
"change": 0.33
},
"drd2": {
"source": 0.06,
"target": 0.9,
"change": 0.84
},
"bbbp": {
"source": 0.98,
"target": 0.98,
"change": 0
},
"mutagenicity": ... | 1 | val | seen | Oc1ccccc1N1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:fac7fc4c5d2b0f30 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC(C(=O)N2CCN(c3ccc4nsnc4n3)CC2)CC2c3cccc4[nH]c(Br)c(c34)CC21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CN1CC(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)CC2c3cccc4[nH]c(Br)c(c34)CC21 </SMILES> | {"source_smiles": "CN1CC(C(=O)N2CCN(c3ccc4nsnc4n3)CC2)CC2c3cccc4[nH]c(Br)c(c34)CC21", "properties": {"plogp": {"source": -0.25, "target": 0.82, "change": 1.07}, "qed": {"source": 0.41, "target": 0.53, "change": 0.12}, "drd2": {"source": 0.22, "target": 0.79, "change": 0.57}, "bbbp": {"source": 0.9, "target": 0.98, "cha... | drd2+plogp+qed | CN1CC(C(=O)N2CCN(c3ccc4nsnc4n3)CC2)CC2c3cccc4[nH]c(Br)c(c34)CC21 | CN1CC(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)CC2c3cccc4[nH]c(Br)c(c34)CC21 | {
"plogp": {
"source": -0.25,
"target": 0.82,
"change": 1.07
},
"qed": {
"source": 0.41,
"target": 0.53,
"change": 0.12
},
"drd2": {
"source": 0.22,
"target": 0.79,
"change": 0.57
},
"bbbp": {
"source": 0.9,
"target": 0.98,
"change": 0.08
},
"mutagenicit... | 1 | val | seen | CN1CC(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)CC2c3cccc4[nH]c(Br)c(c34)CC21 | drd2+plogp+qed |
mumoinstruct:train:9421d18cde9301d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C(C)n1nnn(CCN2CCC(COC)(N(C(=O)CC)c3ccccc3)CC2)c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cccc2)CC1 </SMILES> | {"source_smiles": "CCOC(=O)C(C)n1nnn(CCN2CCC(COC)(N(C(=O)CC)c3ccccc3)CC2)c1=O", "properties": {"plogp": {"source": -1.13, "target": 1.15, "change": 2.28}, "qed": {"source": 0.44, "target": 0.72, "change": 0.28}, "drd2": {"source": 0.01, "target": 0.3, "change": 0.29}, "bbbp": {"source": 0.96, "target": 0.99, "change": ... | drd2+plogp+qed | CCOC(=O)C(C)n1nnn(CCN2CCC(COC)(N(C(=O)CC)c3ccccc3)CC2)c1=O | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cccc2)CC1 | {
"plogp": {
"source": -1.13,
"target": 1.15,
"change": 2.28
},
"qed": {
"source": 0.44,
"target": 0.72,
"change": 0.28
},
"drd2": {
"source": 0.01,
"target": 0.3,
"change": 0.29
},
"bbbp": {
"source": 0.96,
"target": 0.99,
"change": 0.03
},
"mutagenicit... | 2 | val | seen | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:688b782a3d34c800 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC5CN(S(C)(=O)=O)CC5C4)n3)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(F)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC5CN(S(C)(=O)=O)CC5C4)n3)cc2)CC1", "properties": {"plogp": {"source": -1.46, "target": -0.0, "change": 1.46}, "qed": {"source": 0.5, "target": 0.65, "change": 0.15}, "drd2": {"source": 0.09, "target": 0.34, "change": 0.25}, "bbbp": {"source": 0.61, "target": 0.81,... | drd2+plogp+qed | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC5CN(S(C)(=O)=O)CC5C4)n3)cc2)CC1 | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(F)C4)n3)cc2)CC1 | {
"plogp": {
"source": -1.46,
"target": 0,
"change": 1.46
},
"qed": {
"source": 0.5,
"target": 0.65,
"change": 0.15
},
"drd2": {
"source": 0.09,
"target": 0.34,
"change": 0.25
},
"bbbp": {
"source": 0.61,
"target": 0.81,
"change": 0.2
},
"mutagenicity": ... | 5 | val | seen | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(F)C4)n3)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:01f91cabb86bd25b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2s1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -18.92, "change": 2.68}, "qed": {"source": 0.34, "target": 0.5, "change": 0.16}, "drd2": {"source": 0.06, "target": 0.65, "change": 0.59}, "bbbp": {"source": 0.52, "target": 0.83, "chan... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2s1 | {
"plogp": {
"source": -21.6,
"target": -18.92,
"change": 2.68
},
"qed": {
"source": 0.34,
"target": 0.5,
"change": 0.16
},
"drd2": {
"source": 0.06,
"target": 0.65,
"change": 0.59
},
"bbbp": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"mutagenic... | 5 | val | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2s1 | drd2+plogp+qed |
mumoinstruct:train:70121b645ddc1409 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CSc1ccccc1N1CCNCC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a va... | <SMILES> c1ccc(Sc2ccccc2N2CCNCC2)cc1 </SMILES> | {"source_smiles": "CSc1ccccc1N1CCNCC1", "properties": {"plogp": {"source": 0.84, "target": 1.97, "change": 1.13}, "qed": {"source": 0.75, "target": 0.92, "change": 0.17}, "drd2": {"source": 0.03, "target": 0.47, "change": 0.44}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"source": 0.16, "... | drd2+plogp+qed | CSc1ccccc1N1CCNCC1 | c1ccc(Sc2ccccc2N2CCNCC2)cc1 | {
"plogp": {
"source": 0.84,
"target": 1.97,
"change": 1.13
},
"qed": {
"source": 0.75,
"target": 0.92,
"change": 0.17
},
"drd2": {
"source": 0.03,
"target": 0.47,
"change": 0.44
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity":... | 5 | val | seen | c1ccc(Sc2ccccc2N2CCNCC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:a6bc9c9cb1a419e4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (pena... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(ccc6ccccc65)c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.47, "target": -25.29, "change": 3.18}, "qed": {"source": 0.3, "target": 0.4, "change": 0.1}, "drd2": {"source": 0.04, "target": 0.78, "change": 0.74}, "bbbp": {"source": 0.64... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(ccc6ccccc65)c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.47,
"target": -25.29,
"change": 3.18
},
"qed": {
"source": 0.3,
"target": 0.4,
"change": 0.1
},
"drd2": {
"source": 0.04,
"target": 0.78,
"change": 0.74
},
"bbbp": {
"source": 0.64,
"target": 0.93,
"change": 0.29
},
"mutagenici... | 2 | val | seen | Oc1ccc2c3c1OC1c4[nH]c5c(ccc6ccccc65)c4CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:c72229c01a21a164 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCc1c[nH]c2ccc(OCCNC(=O)NCCOc3ccc4[nH]cc(CCN)c4c3)cc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> NCCc1c[nH]c2ccc(OCCc3ccc(O)cc3)cc12 </SMILES> | {"source_smiles": "NCCc1c[nH]c2ccc(OCCNC(=O)NCCOc3ccc4[nH]cc(CCN)c4c3)cc12", "properties": {"plogp": {"source": 0.68, "target": 1.73, "change": 1.05}, "qed": {"source": 0.18, "target": 0.65, "change": 0.47}, "drd2": {"source": 0.08, "target": 0.68, "change": 0.6}, "bbbp": {"source": 0.42, "target": 0.59, "change": 0.17... | drd2+plogp+qed | NCCc1c[nH]c2ccc(OCCNC(=O)NCCOc3ccc4[nH]cc(CCN)c4c3)cc12 | NCCc1c[nH]c2ccc(OCCc3ccc(O)cc3)cc12 | {
"plogp": {
"source": 0.68,
"target": 1.73,
"change": 1.05
},
"qed": {
"source": 0.18,
"target": 0.65,
"change": 0.47
},
"drd2": {
"source": 0.08,
"target": 0.68,
"change": 0.6
},
"bbbp": {
"source": 0.42,
"target": 0.59,
"change": 0.17
},
"mutagenicity... | 2 | val | seen | NCCc1c[nH]c2ccc(OCCc3ccc(O)cc3)cc12 | drd2+plogp+qed |
mumoinstruct:train:84264b1cac249dd6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (pe... | <SMILES> Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -25.88, "change": 3.15}, "qed": {"source": 0.25, "target": 0.67, "change": 0.42}, "drd2": {"source": 0.03, "target": 0.95, "change": 0.92}, "bbbp": {"source":... | drd2+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -25.88,
"change": 3.15
},
"qed": {
"source": 0.25,
"target": 0.67,
"change": 0.42
},
"drd2": {
"source": 0.03,
"target": 0.95,
"change": 0.92
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutagen... | 2 | val | seen | Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:bc187fe84f70ddc9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C2CC=CCC2C(=O)N1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CC1(C)CC(=O)N(C2CCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)C(=O)C1 </SMILES> | {"source_smiles": "O=C1C2CC=CCC2C(=O)N1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1", "properties": {"plogp": {"source": 0.97, "target": 1.98, "change": 1.01}, "qed": {"source": 0.5, "target": 0.64, "change": 0.14}, "drd2": {"source": 0.07, "target": 0.34, "change": 0.27}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.... | drd2+plogp+qed | O=C1C2CC=CCC2C(=O)N1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 | CC1(C)CC(=O)N(C2CCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)C(=O)C1 | {
"plogp": {
"source": 0.97,
"target": 1.98,
"change": 1.01
},
"qed": {
"source": 0.5,
"target": 0.64,
"change": 0.14
},
"drd2": {
"source": 0.07,
"target": 0.34,
"change": 0.27
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicity": ... | 4 | val | seen | CC1(C)CC(=O)N(C2CCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)C(=O)C1 | drd2+plogp+qed |
mumoinstruct:train:fd1cc367f95ad2e5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cn(C2CC(N(O)C(N)=O)C(CO)O2)c(=O)[nH]c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCCN(CCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO </SMILES> | {"source_smiles": "Cc1cn(C2CC(N(O)C(N)=O)C(CO)O2)c(=O)[nH]c1=O", "properties": {"plogp": {"source": -3.82, "target": -1.88, "change": 1.94}, "qed": {"source": 0.38, "target": 0.77, "change": 0.39}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.74, "target": 0.51, "change": -0.23}, "mutag... | drd2+plogp+qed | Cc1cn(C2CC(N(O)C(N)=O)C(CO)O2)c(=O)[nH]c1=O | CCCN(CCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | {
"plogp": {
"source": -3.82,
"target": -1.88,
"change": 1.94
},
"qed": {
"source": 0.38,
"target": 0.77,
"change": 0.39
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.74,
"target": 0.51,
"change": -0.23
},
"mutagenicit... | 4 | val | seen | CCCN(CCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | drd2+plogp+qed |
mumoinstruct:train:e8223410a38878e2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCNC1CCc2cccc(OC)c2C1C(=O)OC </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> C=CCNC1CCc2cccc(OC)c2C1CC1CC1 </SMILES> | {"source_smiles": "C=CCNC1CCc2cccc(OC)c2C1C(=O)OC", "properties": {"plogp": {"source": -0.53, "target": 0.57, "change": 1.1}, "qed": {"source": 0.66, "target": 0.8, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.38, "change": 0.35}, "bbbp": {"source": 0.95, "target": 0.98, "change": 0.03}, "mutagenicity": {"sour... | drd2+plogp+qed | C=CCNC1CCc2cccc(OC)c2C1C(=O)OC | C=CCNC1CCc2cccc(OC)c2C1CC1CC1 | {
"plogp": {
"source": -0.53,
"target": 0.57,
"change": 1.1
},
"qed": {
"source": 0.66,
"target": 0.8,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.38,
"change": 0.35
},
"bbbp": {
"source": 0.95,
"target": 0.98,
"change": 0.03
},
"mutagenicity... | 4 | val | seen | C=CCNC1CCc2cccc(OC)c2C1CC1CC1 | drd2+plogp+qed |
mumoinstruct:train:40dfe1ad568c35ea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> Cc1cc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)ccn1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.98, "change": 1.62}, "qed": {"source": 0.34, "target": 0.65, "change": 0.31}, "drd2": {"source": 0.06, "target": 0.61, "change": 0.55}, "bbbp": {"source": 0.52, "target": 0.79, "cha... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | Cc1cc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)ccn1 | {
"plogp": {
"source": -21.6,
"target": -19.98,
"change": 1.62
},
"qed": {
"source": 0.34,
"target": 0.65,
"change": 0.31
},
"drd2": {
"source": 0.06,
"target": 0.61,
"change": 0.55
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutageni... | 2 | val | seen | Cc1cc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)ccn1 | drd2+plogp+qed |
mumoinstruct:train:33c81b7bafeb2e94 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.33, "target": 0.84, "change": 1.17}, "qed": {"source": 0.18, "target": 0.55, "change": 0.37}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.15, "target": 0.76, "c... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 0.84,
"change": 1.17
},
"qed": {
"source": 0.18,
"target": 0.55,
"change": 0.37
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.15,
"target": 0.76,
"change": 0.61
},
"mutagenici... | 2 | val | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:1936a26e5f577b50 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Oc1ccc2c(c1)CN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> O=C(C=Cc1ccc(F)cc1)NC1CCC(CCN2Cc3ccc(Br)cc3C2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)Oc1ccc2c(c1)CN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)C2", "properties": {"plogp": {"source": 1.94, "target": 3.15, "change": 1.21}, "qed": {"source": 0.45, "target": 0.55, "change": 0.1}, "drd2": {"source": 0.11, "target": 0.82, "change": 0.71}, "bbbp": {"source": 0.92, "target": 0.98, "change":... | drd2+plogp+qed | CS(=O)(=O)Oc1ccc2c(c1)CN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)C2 | O=C(C=Cc1ccc(F)cc1)NC1CCC(CCN2Cc3ccc(Br)cc3C2)CC1 | {
"plogp": {
"source": 1.94,
"target": 3.15,
"change": 1.21
},
"qed": {
"source": 0.45,
"target": 0.55,
"change": 0.1
},
"drd2": {
"source": 0.11,
"target": 0.82,
"change": 0.71
},
"bbbp": {
"source": 0.92,
"target": 0.98,
"change": 0.06
},
"mutagenicity... | 5 | val | seen | O=C(C=Cc1ccc(F)cc1)NC1CCC(CCN2Cc3ccc(Br)cc3C2)CC1 | drd2+plogp+qed |
mumoinstruct:train:061feddb478109fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cn(C2CC(CN)C(CO)O2)c(=O)[nH]c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCCN(CCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO </SMILES> | {"source_smiles": "Cc1cn(C2CC(CN)C(CO)O2)c(=O)[nH]c1=O", "properties": {"plogp": {"source": -3.17, "target": -1.88, "change": 1.29}, "qed": {"source": 0.62, "target": 0.77, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.48, "target": 0.51, "change": 0.03}, "mutagenicity":... | drd2+plogp+qed | Cc1cn(C2CC(CN)C(CO)O2)c(=O)[nH]c1=O | CCCN(CCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | {
"plogp": {
"source": -3.17,
"target": -1.88,
"change": 1.29
},
"qed": {
"source": 0.62,
"target": 0.77,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.48,
"target": 0.51,
"change": 0.03
},
"mutagenicity... | 2 | val | seen | CCCN(CCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | drd2+plogp+qed |
mumoinstruct:train:7319d62d736fc3e8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)C=CC(=O)OC)CCC3(O)C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)c2cccc(Cl)c2)CCC3(O)C1C5 </SMILES> | {"source_smiles": "C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)C=CC(=O)OC)CCC3(O)C1C5", "properties": {"plogp": {"source": -28.26, "target": -26.36, "change": 1.9}, "qed": {"source": 0.36, "target": 0.6, "change": 0.24}, "drd2": {"source": 0.04, "target": 0.96, "change": 0.92}, "bbbp": {"source": 0.82, "target": 0.84, "change": ... | drd2+plogp+qed | C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)C=CC(=O)OC)CCC3(O)C1C5 | C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)c2cccc(Cl)c2)CCC3(O)C1C5 | {
"plogp": {
"source": -28.26,
"target": -26.36,
"change": 1.9
},
"qed": {
"source": 0.36,
"target": 0.6,
"change": 0.24
},
"drd2": {
"source": 0.04,
"target": 0.96,
"change": 0.92
},
"bbbp": {
"source": 0.82,
"target": 0.84,
"change": 0.02
},
"mutagenic... | 4 | val | seen | C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)c2cccc(Cl)c2)CCC3(O)C1C5 | drd2+plogp+qed |
mumoinstruct:train:80acd81e04151993 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCO)C(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES> | {"source_smiles": "CN(CCO)C(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.37, "target": 0.95, "change": 1.32}, "qed": {"source": 0.39, "target": 0.66, "change": 0.27}, "drd2": {"source": 0.09, "target": 0.71, "change": 0.62}, "bbbp": {"source": 0.25, "target": 0.41, "change": 0.16}, "mutage... | drd2+plogp+qed | CN(CCO)C(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | {
"plogp": {
"source": -0.37,
"target": 0.95,
"change": 1.32
},
"qed": {
"source": 0.39,
"target": 0.66,
"change": 0.27
},
"drd2": {
"source": 0.09,
"target": 0.71,
"change": 0.62
},
"bbbp": {
"source": 0.25,
"target": 0.41,
"change": 0.16
},
"mutagenici... | 4 | val | seen | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:8e705bc4cbbec3f4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nnnc2N)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> COc1ccc(N(C)C)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nnnc2N)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": -0.57, "target": 0.9, "change": 1.47}, "qed": {"source": 0.6, "target": 0.85, "change": 0.25}, "drd2": {"source": 0.04, "target": 0.57, "change": 0.53}, "bbbp": {"source": 0.94, "target": 0.98, "change": 0.04}, "mutagenicity... | drd2+plogp+qed | COc1ccc(-n2nnnc2N)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(N(C)C)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": -0.57,
"target": 0.9,
"change": 1.47
},
"qed": {
"source": 0.6,
"target": 0.85,
"change": 0.25
},
"drd2": {
"source": 0.04,
"target": 0.57,
"change": 0.53
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenicity... | 1 | val | seen | COc1ccc(N(C)C)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:89fa4dab8acd808f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> O=C(Cc1ccc(Cl)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 2.94, "change": 2.74}, "qed": {"source": 0.42, "target": 0.84, "change": 0.42}, "drd2": {"source": 0.01, "target": 0.91, "change": 0.9}, "bbbp": {"source": 0.92, "target": 0.96, "change": 0.04}, "mutagenicity": {"so... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | O=C(Cc1ccc(Cl)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 2.94,
"change": 2.74
},
"qed": {
"source": 0.42,
"target": 0.84,
"change": 0.42
},
"drd2": {
"source": 0.01,
"target": 0.91,
"change": 0.9
},
"bbbp": {
"source": 0.92,
"target": 0.96,
"change": 0.04
},
"mutagenicity"... | 0 | val | seen | O=C(Cc1ccc(Cl)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:022bad1214cc893b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CC3CC(C1)CC(CS(=O)(=O)NC(=O)c1ccc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc1)(C3)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "CC12CC3CC(C1)CC(CS(=O)(=O)NC(=O)c1ccc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc1)(C3)C2", "properties": {"plogp": {"source": -5.54, "target": 2.39, "change": 7.93}, "qed": {"source": 0.29, "target": 0.57, "change": 0.28}, "drd2": {"source": 0.08, "target": 0.42, "change": 0.34}, "bbbp": {"source": 0.89, "t... | drd2+plogp+qed | CC12CC3CC(C1)CC(CS(=O)(=O)NC(=O)c1ccc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc1)(C3)C2 | CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | {
"plogp": {
"source": -5.54,
"target": 2.39,
"change": 7.93
},
"qed": {
"source": 0.29,
"target": 0.57,
"change": 0.28
},
"drd2": {
"source": 0.08,
"target": 0.42,
"change": 0.34
},
"bbbp": {
"source": 0.89,
"target": 0.86,
"change": -0.03
},
"mutagenic... | 1 | val | seen | CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:37e6de0348b3a35f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N", "properties": {"plogp": {"source": -1.56, "target": 1.08, "change": 2.64}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.32, "change": 0.29}, "bbbp": {"source": 0.3, "target": 0.63, "change": 0.33}, "mutag... | drd2+plogp+qed | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.56,
"target": 1.08,
"change": 2.64
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.32,
"change": 0.29
},
"bbbp": {
"source": 0.3,
"target": 0.63,
"change": 0.33
},
"mutagenicit... | 1 | val | seen | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:07c7906916acdd81 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(=O)NC1CC2CC(c3cccc(O)c3)(C1)C(C)CN2CCCc1ccccc1)c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> CC1CN(CCCc2ccccc2)C2CC(NCC3CC3)CC1(c1cccc(O)c1)C2 </SMILES> | {"source_smiles": "CC(C(=O)NC1CC2CC(c3cccc(O)c3)(C1)C(C)CN2CCCc1ccccc1)c1ccccc1", "properties": {"plogp": {"source": -6.09, "target": 0.39, "change": 6.48}, "qed": {"source": 0.4, "target": 0.62, "change": 0.22}, "drd2": {"source": 0.16, "target": 0.75, "change": 0.59}, "bbbp": {"source": 0.86, "target": 0.97, "change"... | drd2+plogp+qed | CC(C(=O)NC1CC2CC(c3cccc(O)c3)(C1)C(C)CN2CCCc1ccccc1)c1ccccc1 | CC1CN(CCCc2ccccc2)C2CC(NCC3CC3)CC1(c1cccc(O)c1)C2 | {
"plogp": {
"source": -6.09,
"target": 0.39,
"change": 6.48
},
"qed": {
"source": 0.4,
"target": 0.62,
"change": 0.22
},
"drd2": {
"source": 0.16,
"target": 0.75,
"change": 0.59
},
"bbbp": {
"source": 0.86,
"target": 0.97,
"change": 0.11
},
"mutagenicit... | 2 | val | seen | CC1CN(CCCc2ccccc2)C2CC(NCC3CC3)CC1(c1cccc(O)c1)C2 | drd2+plogp+qed |
mumoinstruct:train:977f276ade19943f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -27.84, "target": -25.66, "change": 2.18}, "qed": {"source": 0.35, "target": 0.5, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.99, "change": 0.95}, "bbbp": {"source": 0.73,... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -27.84,
"target": -25.66,
"change": 2.18
},
"qed": {
"source": 0.35,
"target": 0.5,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.99,
"change": 0.95
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutageni... | 4 | val | seen | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:5b8cac50073d6016 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2ccccc2c1 </SMILES> | {"source_smiles": "O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O", "properties": {"plogp": {"source": -0.84, "target": 0.81, "change": 1.65}, "qed": {"source": 0.51, "target": 0.63, "change": 0.12}, "drd2": {"source": 0.18, "target": 0.66, "change": 0.48}, "bbbp": {"source": 0.67, "target": 0.94, "change... | drd2+plogp+qed | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2ccccc2c1 | {
"plogp": {
"source": -0.84,
"target": 0.81,
"change": 1.65
},
"qed": {
"source": 0.51,
"target": 0.63,
"change": 0.12
},
"drd2": {
"source": 0.18,
"target": 0.66,
"change": 0.48
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenici... | 0 | val | seen | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2ccccc2c1 | drd2+plogp+qed |
mumoinstruct:train:39198cc63be7abf0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)COc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> c1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1 </SMILES> | {"source_smiles": "NC(=O)COc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1", "properties": {"plogp": {"source": 0.87, "target": 1.99, "change": 1.12}, "qed": {"source": 0.66, "target": 0.79, "change": 0.13}, "drd2": {"source": 0.38, "target": 0.64, "change": 0.26}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}, "mutagen... | drd2+plogp+qed | NC(=O)COc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1 | c1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1 | {
"plogp": {
"source": 0.87,
"target": 1.99,
"change": 1.12
},
"qed": {
"source": 0.66,
"target": 0.79,
"change": 0.13
},
"drd2": {
"source": 0.38,
"target": 0.64,
"change": 0.26
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicit... | 0 | val | seen | c1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1 | drd2+plogp+qed |
mumoinstruct:train:88cf7eeeff2dcac6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NS(=O)(=O)CC12CC3CC(CC(Br)(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(NS(=O)(=O)CC12CC3CC(CC(Br)(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": -5.48, "target": 2.56, "change": 8.04}, "qed": {"source": 0.25, "target": 0.52, "change": 0.27}, "drd2": {"source": 0.12, "target": 0.51, "change": 0.39}, "bbbp": {"source": 0.9, "t... | drd2+plogp+qed | O=C(NS(=O)(=O)CC12CC3CC(CC(Br)(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | {
"plogp": {
"source": -5.48,
"target": 2.56,
"change": 8.04
},
"qed": {
"source": 0.25,
"target": 0.52,
"change": 0.27
},
"drd2": {
"source": 0.12,
"target": 0.51,
"change": 0.39
},
"bbbp": {
"source": 0.9,
"target": 0.83,
"change": -0.07
},
"mutagenici... | 4 | val | seen | CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:f9600fd0e952560d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccnc(Cl)c1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.75, "change": 1.85}, "qed": {"source": 0.34, "target": 0.58, "change": 0.24}, "drd2": {"source": 0.06, "target": 0.89, "change": 0.83}, "bbbp": {"source": 0.52, "target": 0.78, "cha... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccnc(Cl)c1 | {
"plogp": {
"source": -21.6,
"target": -19.75,
"change": 1.85
},
"qed": {
"source": 0.34,
"target": 0.58,
"change": 0.24
},
"drd2": {
"source": 0.06,
"target": 0.89,
"change": 0.83
},
"bbbp": {
"source": 0.52,
"target": 0.78,
"change": 0.26
},
"mutageni... | 4 | val | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccnc(Cl)c1 | drd2+plogp+qed |
mumoinstruct:train:d2bae3aa2e13e048 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C(F)(F)F </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.7, "target": 2.67, "change": 7.37}, "qed": {"source": 0.48, "target": 0.72, "change": 0.24}, "drd2": {"source": 0.04, "target": 0.96, "change": 0.92}, "bbbp": {"source": 0.94, "target": 0.99, "change... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C(F)(F)F | {
"plogp": {
"source": -4.7,
"target": 2.67,
"change": 7.37
},
"qed": {
"source": 0.48,
"target": 0.72,
"change": 0.24
},
"drd2": {
"source": 0.04,
"target": 0.96,
"change": 0.92
},
"bbbp": {
"source": 0.94,
"target": 0.99,
"change": 0.05
},
"mutagenicit... | 2 | val | seen | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C(F)(F)F | drd2+plogp+qed |
mumoinstruct:train:bd204e6139f6795c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CCOc1cc(CN2CCC(Nc3nc4cc(OC(F)(F)F)ccc4o3)CC2)ccc1OC </SMILES> | {"source_smiles": "CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC", "properties": {"plogp": {"source": 1.47, "target": 2.76, "change": 1.29}, "qed": {"source": 0.31, "target": 0.49, "change": 0.18}, "drd2": {"source": 0.03, "target": 0.5, "change": 0.47}, "bbbp": {"source": 0.74, "target": 0.96, "change... | drd2+plogp+qed | CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC | CCOc1cc(CN2CCC(Nc3nc4cc(OC(F)(F)F)ccc4o3)CC2)ccc1OC | {
"plogp": {
"source": 1.47,
"target": 2.76,
"change": 1.29
},
"qed": {
"source": 0.31,
"target": 0.49,
"change": 0.18
},
"drd2": {
"source": 0.03,
"target": 0.5,
"change": 0.47
},
"bbbp": {
"source": 0.74,
"target": 0.96,
"change": 0.22
},
"mutagenicity... | 4 | val | seen | CCOc1cc(CN2CCC(Nc3nc4cc(OC(F)(F)F)ccc4o3)CC2)ccc1OC | drd2+plogp+qed |
mumoinstruct:train:d1e98617f2684f43 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1n(-c2ccccc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> OC(CN1CCN(CCCOc2ccc(F)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "O=c1n(-c2ccccc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1", "properties": {"plogp": {"source": -0.86, "target": 0.35, "change": 1.21}, "qed": {"source": 0.34, "target": 0.46, "change": 0.12}, "drd2": {"source": 0.08, "target": 0.74, "change": 0.66}, "bbbp": {"source": 0.67, "target": 0.75, "change... | drd2+plogp+qed | O=c1n(-c2ccccc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 | OC(CN1CCN(CCCOc2ccc(F)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": -0.86,
"target": 0.35,
"change": 1.21
},
"qed": {
"source": 0.34,
"target": 0.46,
"change": 0.12
},
"drd2": {
"source": 0.08,
"target": 0.74,
"change": 0.66
},
"bbbp": {
"source": 0.67,
"target": 0.75,
"change": 0.08
},
"mutagenici... | 5 | val | seen | OC(CN1CCN(CCCOc2ccc(F)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F | drd2+plogp+qed |
mumoinstruct:train:17d28d3fa9ba7a94 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(c4nc(N)nc(N)n4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(c4nc(N)nc(N)n4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.64, "target": 0.47, "change": 2.11}, "qed": {"source": 0.57, "target": 0.73, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.51, "change": 0.5}, "bbbp": {"source": 0.5, "target": 0.66, "change": 0... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(c4nc(N)nc(N)n4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.64,
"target": 0.47,
"change": 2.11
},
"qed": {
"source": 0.57,
"target": 0.73,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.51,
"change": 0.5
},
"bbbp": {
"source": 0.5,
"target": 0.66,
"change": 0.16
},
"mutagenicity... | 4 | val | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:98c5c4774dec8764 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> CC(C)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 </SMILES> | {"source_smiles": "CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 2.47, "target": 3.83, "change": 1.36}, "qed": {"source": 0.21, "target": 0.36, "change": 0.15}, "drd2": {"source": 0.2, "target": 0.62, "change": 0.42}, "bbbp": {"source": 0.51, "target": 0.74, "ch... | drd2+plogp+qed | CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | CC(C)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | {
"plogp": {
"source": 2.47,
"target": 3.83,
"change": 1.36
},
"qed": {
"source": 0.21,
"target": 0.36,
"change": 0.15
},
"drd2": {
"source": 0.2,
"target": 0.62,
"change": 0.42
},
"bbbp": {
"source": 0.51,
"target": 0.74,
"change": 0.23
},
"mutagenicity... | 1 | val | seen | CC(C)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:dd8cd2fb1015ba3a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> O=C(Cc1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.4, "target": -20.2, "change": 1.2}, "qed": {"source": 0.29, "target": 0.63, "change": 0.34}, "drd2": {"source": 0.02, "target": 0.63, "change": 0.61}, "bbbp": {"source": 0.62, "target": 0.79, "... | drd2+plogp+qed | CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(Cc1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.4,
"target": -20.2,
"change": 1.2
},
"qed": {
"source": 0.29,
"target": 0.63,
"change": 0.34
},
"drd2": {
"source": 0.02,
"target": 0.63,
"change": 0.61
},
"bbbp": {
"source": 0.62,
"target": 0.79,
"change": 0.17
},
"mutagenici... | 4 | val | seen | O=C(Cc1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:0b63e26c5c0b22c2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penali... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1", "properties": {"plogp": {"source": -0.44, "target": 1.62, "change": 2.06}, "qed": {"source": 0.28, "target": 0.49, "change": 0.21}, "drd2": {"source": 0.19, "target": 0.92, "change": 0.73}, "bbbp": {"source": 0.17, ... | drd2+plogp+qed | CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | {
"plogp": {
"source": -0.44,
"target": 1.62,
"change": 2.06
},
"qed": {
"source": 0.28,
"target": 0.49,
"change": 0.21
},
"drd2": {
"source": 0.19,
"target": 0.92,
"change": 0.73
},
"bbbp": {
"source": 0.17,
"target": 0.74,
"change": 0.57
},
"mutagenici... | 2 | val | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | drd2+plogp+qed |
mumoinstruct:train:2f35cb9e383b868b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(C2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)c1O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1cccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O </SMILES> | {"source_smiles": "Cc1cccc(C2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)c1O", "properties": {"plogp": {"source": -2.44, "target": 0.05, "change": 2.49}, "qed": {"source": 0.63, "target": 0.75, "change": 0.12}, "drd2": {"source": 0.07, "target": 0.28, "change": 0.21}, "bbbp": {"source": 0.55, "target": 0.9, "change": 0.35}, "mutage... | drd2+plogp+qed | Cc1cccc(C2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)c1O | Cc1cccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O | {
"plogp": {
"source": -2.44,
"target": 0.05,
"change": 2.49
},
"qed": {
"source": 0.63,
"target": 0.75,
"change": 0.12
},
"drd2": {
"source": 0.07,
"target": 0.28,
"change": 0.21
},
"bbbp": {
"source": 0.55,
"target": 0.9,
"change": 0.35
},
"mutagenicit... | 5 | val | seen | Cc1cccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O | drd2+plogp+qed |
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