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:3cf9c32f697b60c9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(COc2ccc(CN3CCCN(Cc4ccc(OCc5ccccc5)cc4)CC3)cc2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> c1ccc(COc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1 </SMILES> | {"source_smiles": "c1ccc(COc2ccc(CN3CCCN(Cc4ccc(OCc5ccccc5)cc4)CC3)cc2)cc1", "properties": {"plogp": {"source": 0.99, "target": 2.78, "change": 1.79}, "qed": {"source": 0.25, "target": 0.67, "change": 0.42}, "drd2": {"source": 0.05, "target": 0.5, "change": 0.45}, "bbbp": {"source": 0.63, "target": 0.94, "change": 0.31... | drd2+plogp+qed | c1ccc(COc2ccc(CN3CCCN(Cc4ccc(OCc5ccccc5)cc4)CC3)cc2)cc1 | c1ccc(COc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1 | {
"plogp": {
"source": 0.99,
"target": 2.78,
"change": 1.79
},
"qed": {
"source": 0.25,
"target": 0.67,
"change": 0.42
},
"drd2": {
"source": 0.05,
"target": 0.5,
"change": 0.45
},
"bbbp": {
"source": 0.63,
"target": 0.94,
"change": 0.31
},
"mutagenicity... | 0 | train | seen | c1ccc(COc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:ab8a8db99fd193cb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ncsc1C(=O)NC1CCN(CCC(N)=O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> Cc1ccc(CN2CCC(NC(=O)c3scnc3C)CC2)cc1 </SMILES> | {"source_smiles": "Cc1ncsc1C(=O)NC1CCN(CCC(N)=O)CC1", "properties": {"plogp": {"source": -0.32, "target": 1.81, "change": 2.13}, "qed": {"source": 0.83, "target": 0.94, "change": 0.11}, "drd2": {"source": 0.07, "target": 0.52, "change": 0.45}, "bbbp": {"source": 0.86, "target": 0.95, "change": 0.09}, "mutagenicity": {"... | drd2+plogp+qed | Cc1ncsc1C(=O)NC1CCN(CCC(N)=O)CC1 | Cc1ccc(CN2CCC(NC(=O)c3scnc3C)CC2)cc1 | {
"plogp": {
"source": -0.32,
"target": 1.81,
"change": 2.13
},
"qed": {
"source": 0.83,
"target": 0.94,
"change": 0.11
},
"drd2": {
"source": 0.07,
"target": 0.52,
"change": 0.45
},
"bbbp": {
"source": 0.86,
"target": 0.95,
"change": 0.09
},
"mutagenici... | 4 | train | seen | Cc1ccc(CN2CCC(NC(=O)c3scnc3C)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:b7cba8f42295f070 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccc(O)c4O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccc(O)c4O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": 0.81, "target": 1.82, "change": 1.01}, "qed": {"source": 0.5, "target": 0.68, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.96, "change": 0.94}, "bbbp": {"source": 0.28, "target": 0.64, "change"... | drd2+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccc(O)c4O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": 0.81,
"target": 1.82,
"change": 1.01
},
"qed": {
"source": 0.5,
"target": 0.68,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0.96,
"change": 0.94
},
"bbbp": {
"source": 0.28,
"target": 0.64,
"change": 0.36
},
"mutagenicity... | 2 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | drd2+plogp+qed |
mumoinstruct:train:522434e46b825705 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC#CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 0.18, "change": 1.2}, "qed": {"source": 0.64, "target": 0.77, "change": 0.13}, "drd2": {"source": 0.28, "target": 0.89, "change": 0.61}, "bbbp": {"source": 0.76, "target": 0.96, "change": 0.2}, ... | drd2+plogp+qed | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | CC#CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": -1.02,
"target": 0.18,
"change": 1.2
},
"qed": {
"source": 0.64,
"target": 0.77,
"change": 0.13
},
"drd2": {
"source": 0.28,
"target": 0.89,
"change": 0.61
},
"bbbp": {
"source": 0.76,
"target": 0.96,
"change": 0.2
},
"mutagenicity... | 0 | train | seen | CC#CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:d3383a695499110e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCN(S(=O)(=O)c2ccccc2O)CC1)NC1CCN(Cc2ccc3cc(F)ccc3c2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(Cc1ccccc1)NC1CCN(Cc2ccc3cc(F)ccc3c2)C1 </SMILES> | {"source_smiles": "O=C(NC1CCN(S(=O)(=O)c2ccccc2O)CC1)NC1CCN(Cc2ccc3cc(F)ccc3c2)C1", "properties": {"plogp": {"source": 0.94, "target": 2.0, "change": 1.06}, "qed": {"source": 0.46, "target": 0.75, "change": 0.29}, "drd2": {"source": 0.32, "target": 0.67, "change": 0.35}, "bbbp": {"source": 0.72, "target": 0.98, "change... | drd2+plogp+qed | O=C(NC1CCN(S(=O)(=O)c2ccccc2O)CC1)NC1CCN(Cc2ccc3cc(F)ccc3c2)C1 | O=C(Cc1ccccc1)NC1CCN(Cc2ccc3cc(F)ccc3c2)C1 | {
"plogp": {
"source": 0.94,
"target": 2,
"change": 1.06
},
"qed": {
"source": 0.46,
"target": 0.75,
"change": 0.29
},
"drd2": {
"source": 0.32,
"target": 0.67,
"change": 0.35
},
"bbbp": {
"source": 0.72,
"target": 0.98,
"change": 0.26
},
"mutagenicity":... | 5 | train | seen | O=C(Cc1ccccc1)NC1CCN(Cc2ccc3cc(F)ccc3c2)C1 | drd2+plogp+qed |
mumoinstruct:train:c11471dc77de4b68 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.05, "target": 1.27, "change": 1.22}, "qed": {"source": 0.46, "target": 0.57, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.44, "target": 0.8, "chang... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.05,
"target": 1.27,
"change": 1.22
},
"qed": {
"source": 0.46,
"target": 0.57,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.44,
"target": 0.8,
"change": 0.36
},
"mutagenicity... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:7ac9af2bf95682f7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.52, "target": 0.58, "change": 2.1}, "qed": {"source": 0.3, "target": 0.66, "change": 0.36}, "drd2": {"source": 0.07, "target": 0.51, "change": 0.44}, "bbbp": {"source": 0.5, "target": 0.71, "change": 0.21}, "... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.52,
"target": 0.58,
"change": 2.1
},
"qed": {
"source": 0.3,
"target": 0.66,
"change": 0.36
},
"drd2": {
"source": 0.07,
"target": 0.51,
"change": 0.44
},
"bbbp": {
"source": 0.5,
"target": 0.71,
"change": 0.21
},
"mutagenicity"... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:7500cbf4d4e8c7d9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=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": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -19.51, "change": 2.44}, "qed": {"source": 0.35, "target": 0.67, "change": 0.32}, "drd2": {"source": 0.02, "target": 0.67, "change": 0.65}, "bbbp": {"source": 0.56, "target": 0.82, "... | drd2+plogp+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | {
"plogp": {
"source": -21.95,
"target": -19.51,
"change": 2.44
},
"qed": {
"source": 0.35,
"target": 0.67,
"change": 0.32
},
"drd2": {
"source": 0.02,
"target": 0.67,
"change": 0.65
},
"bbbp": {
"source": 0.56,
"target": 0.82,
"change": 0.26
},
"mutagen... | 2 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:b720c0ef3f87e3f3 | 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-c2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1", "properties": {"plogp": {"source": -0.31, "target": 3.66, "change": 3.97}, "qed": {"source": 0.3, "target": 0.58, "change": 0.28}, "drd2": {"source": 0.2, "target": 0.98, "change": 0.78}, "bbbp": {"source": 0.98, "target": 0.98, "change": ... | drd2+plogp+qed | COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1 | COc1ccccc1N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": -0.31,
"target": 3.66,
"change": 3.97
},
"qed": {
"source": 0.3,
"target": 0.58,
"change": 0.28
},
"drd2": {
"source": 0.2,
"target": 0.98,
"change": 0.78
},
"bbbp": {
"source": 0.98,
"target": 0.98,
"change": 0
},
"mutagenicity": ... | 5 | train | seen | COc1ccccc1N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:f295210ff01482bd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4nc5c(cc4Cl)OCC(=O)N5)C3)c2n1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> COc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4ccc(F)cc4)C3)c2n1 </SMILES> | {"source_smiles": "COc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4nc5c(cc4Cl)OCC(=O)N5)C3)c2n1", "properties": {"plogp": {"source": -1.38, "target": -0.16, "change": 1.22}, "qed": {"source": 0.41, "target": 0.57, "change": 0.16}, "drd2": {"source": 0.14, "target": 0.66, "change": 0.52}, "bbbp": {"source": 0.5, "target": 0.75, "change... | drd2+plogp+qed | COc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4nc5c(cc4Cl)OCC(=O)N5)C3)c2n1 | COc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4ccc(F)cc4)C3)c2n1 | {
"plogp": {
"source": -1.38,
"target": -0.16,
"change": 1.22
},
"qed": {
"source": 0.41,
"target": 0.57,
"change": 0.16
},
"drd2": {
"source": 0.14,
"target": 0.66,
"change": 0.52
},
"bbbp": {
"source": 0.5,
"target": 0.75,
"change": 0.25
},
"mutagenici... | 2 | train | seen | COc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4ccc(F)cc4)C3)c2n1 | drd2+plogp+qed |
mumoinstruct:train:29712f04ad8840ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -0.93, "target": 0.28, "change": 1.21}, "qed": {"source": 0.5, "target": 0.71, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.48, "change": 0.48}, "bbbp": {"source": 0.45, "target": 0.68, "change": 0.23}, ... | drd2+plogp+qed | CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 | CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.93,
"target": 0.28,
"change": 1.21
},
"qed": {
"source": 0.5,
"target": 0.71,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0.48,
"change": 0.48
},
"bbbp": {
"source": 0.45,
"target": 0.68,
"change": 0.23
},
"mutagenicity":... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:228fc66caffde4dd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(CC2c3cc(O)c(O)cc3CCN2Cc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> COc1cc(CC2c3cc(O)c(O)cc3CCN2Cc2ccc(Cl)c(Cl)c2)cc(OC)c1OC </SMILES> | {"source_smiles": "COc1cc(CC2c3cc(O)c(O)cc3CCN2Cc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC", "properties": {"plogp": {"source": 1.58, "target": 2.58, "change": 1.0}, "qed": {"source": 0.28, "target": 0.4, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.26, "change": 0.23}, "bbbp": {"source": 0.48, "target": 0.41, "change"... | drd2+plogp+qed | COc1cc(CC2c3cc(O)c(O)cc3CCN2Cc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC | COc1cc(CC2c3cc(O)c(O)cc3CCN2Cc2ccc(Cl)c(Cl)c2)cc(OC)c1OC | {
"plogp": {
"source": 1.58,
"target": 2.58,
"change": 1
},
"qed": {
"source": 0.28,
"target": 0.4,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.26,
"change": 0.23
},
"bbbp": {
"source": 0.48,
"target": 0.41,
"change": -0.07
},
"mutagenicity":... | 2 | train | seen | COc1cc(CC2c3cc(O)c(O)cc3CCN2Cc2ccc(Cl)c(Cl)c2)cc(OC)c1OC | drd2+plogp+qed |
mumoinstruct:train:13fafa2fb72d0825 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(N)=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(N)=O", "properties": {"plogp": {"source": -1.49, "target": 0.32, "change": 1.81}, "qed": {"source": 0.53, "target": 0.9, "change": 0.37}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.29, "target": 0.82, "change": 0.5... | drd2+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.49,
"target": 0.32,
"change": 1.81
},
"qed": {
"source": 0.53,
"target": 0.9,
"change": 0.37
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.29,
"target": 0.82,
"change": 0.53
},
"mutagenicit... | 2 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | drd2+plogp+qed |
mumoinstruct:train:63414250f1071988 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(S)C(=O)NCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CN1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "CC(S)C(=O)NCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1", "properties": {"plogp": {"source": -3.71, "target": -2.5, "change": 1.21}, "qed": {"source": 0.69, "target": 0.8, "change": 0.11}, "drd2": {"source": 0.1, "target": 0.93, "change": 0.83}, "bbbp": {"source": 0.85, "target": 0.99, "change": 0.14}, ... | drd2+plogp+qed | CC(S)C(=O)NCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | CN1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -3.71,
"target": -2.5,
"change": 1.21
},
"qed": {
"source": 0.69,
"target": 0.8,
"change": 0.11
},
"drd2": {
"source": 0.1,
"target": 0.93,
"change": 0.83
},
"bbbp": {
"source": 0.85,
"target": 0.99,
"change": 0.14
},
"mutagenicity... | 4 | train | seen | CN1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | drd2+plogp+qed |
mumoinstruct:train:3b5f19a2da29aa8e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C3CCOC(=O)N3)CC2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> C=CC1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 </SMILES> | {"source_smiles": "O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C3CCOC(=O)N3)CC2)C1", "properties": {"plogp": {"source": 0.0, "target": 1.26, "change": 1.26}, "qed": {"source": 0.55, "target": 0.68, "change": 0.13}, "drd2": {"source": 0.14, "target": 0.35, "change": 0.21}, "bbbp": {"source": 0.86, "target": 0.96, "change... | drd2+plogp+qed | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C3CCOC(=O)N3)CC2)C1 | C=CC1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 | {
"plogp": {
"source": 0,
"target": 1.26,
"change": 1.26
},
"qed": {
"source": 0.55,
"target": 0.68,
"change": 0.13
},
"drd2": {
"source": 0.14,
"target": 0.35,
"change": 0.21
},
"bbbp": {
"source": 0.86,
"target": 0.96,
"change": 0.1
},
"mutagenicity": ... | 2 | train | seen | C=CC1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 | drd2+plogp+qed |
mumoinstruct:train:5e98415a6896f4ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3C=Cc3ccccc31)CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C1NCN(c2ccccc2)C12CCN(C1Cc3ccccc3C1)CC2 </SMILES> | {"source_smiles": "O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3C=Cc3ccccc31)CC2", "properties": {"plogp": {"source": -1.89, "target": 0.4, "change": 2.29}, "qed": {"source": 0.65, "target": 0.91, "change": 0.26}, "drd2": {"source": 0.07, "target": 0.94, "change": 0.87}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.01}, "m... | drd2+plogp+qed | O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3C=Cc3ccccc31)CC2 | O=C1NCN(c2ccccc2)C12CCN(C1Cc3ccccc3C1)CC2 | {
"plogp": {
"source": -1.89,
"target": 0.4,
"change": 2.29
},
"qed": {
"source": 0.65,
"target": 0.91,
"change": 0.26
},
"drd2": {
"source": 0.07,
"target": 0.94,
"change": 0.87
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicity":... | 0 | train | seen | O=C1NCN(c2ccccc2)C12CCN(C1Cc3ccccc3C1)CC2 | drd2+plogp+qed |
mumoinstruct:train:ee71dd1fe869c27c | 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(Cc1ccsc1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 0.46, "target": 1.96, "change": 1.5}, "qed": {"source": 0.78, "target": 0.92, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.68, "change": 0.67}, "bbbp": {"source": 0.83, "target": 0.99, "change": 0.16}, "mutagenicity": {"... | drd2+plogp+qed | O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1 | O=C(Cc1ccsc1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.46,
"target": 1.96,
"change": 1.5
},
"qed": {
"source": 0.78,
"target": 0.92,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.68,
"change": 0.67
},
"bbbp": {
"source": 0.83,
"target": 0.99,
"change": 0.16
},
"mutagenicity... | 5 | train | seen | O=C(Cc1ccsc1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:9a9e2391dbef9efd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(NC(N)=O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3cccnc3)CC2)C1 </SMILES> | {"source_smiles": "CCC(NC(N)=O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1", "properties": {"plogp": {"source": 0.09, "target": 1.62, "change": 1.53}, "qed": {"source": 0.44, "target": 0.55, "change": 0.11}, "drd2": {"source": 0.17, "target": 0.39, "change": 0.22}, "bbbp": {"source": 0.94, "target": 0.93, "chang... | drd2+plogp+qed | CCC(NC(N)=O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3cccnc3)CC2)C1 | {
"plogp": {
"source": 0.09,
"target": 1.62,
"change": 1.53
},
"qed": {
"source": 0.44,
"target": 0.55,
"change": 0.11
},
"drd2": {
"source": 0.17,
"target": 0.39,
"change": 0.22
},
"bbbp": {
"source": 0.94,
"target": 0.93,
"change": -0.01
},
"mutagenici... | 4 | train | seen | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3cccnc3)CC2)C1 | drd2+plogp+qed |
mumoinstruct:train:fe1a9939471b6b65 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nnc2n1-c1sccc1CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCCc5ccccc5C4)CC3)CC2)ccn1 </SMILES> | {"source_smiles": "Cc1nnc2n1-c1sccc1CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2", "properties": {"plogp": {"source": -3.35, "target": -2.35, "change": 1.0}, "qed": {"source": 0.56, "target": 0.75, "change": 0.19}, "drd2": {"source": 0.09, "target": 0.54, "change": 0.45}, "bbbp": {"source": 0.97, "target": 0.99, "cha... | drd2+plogp+qed | Cc1nnc2n1-c1sccc1CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2 | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCCc5ccccc5C4)CC3)CC2)ccn1 | {
"plogp": {
"source": -3.35,
"target": -2.35,
"change": 1
},
"qed": {
"source": 0.56,
"target": 0.75,
"change": 0.19
},
"drd2": {
"source": 0.09,
"target": 0.54,
"change": 0.45
},
"bbbp": {
"source": 0.97,
"target": 0.99,
"change": 0.02
},
"mutagenicity... | 2 | train | seen | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCCc5ccccc5C4)CC3)CC2)ccn1 | drd2+plogp+qed |
mumoinstruct:train:0eee09aca36b0512 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nnnc2C2CC2)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nnnc2C2CC2)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": 0.36, "target": 1.53, "change": 1.17}, "qed": {"source": 0.63, "target": 0.83, "change": 0.2}, "drd2": {"source": 0.05, "target": 0.7, "change": 0.65}, "bbbp": {"source": 0.92, "target": 0.97, "change": 0.05}, "mutagenic... | drd2+plogp+qed | COc1ccc(-n2nnnc2C2CC2)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.36,
"target": 1.53,
"change": 1.17
},
"qed": {
"source": 0.63,
"target": 0.83,
"change": 0.2
},
"drd2": {
"source": 0.05,
"target": 0.7,
"change": 0.65
},
"bbbp": {
"source": 0.92,
"target": 0.97,
"change": 0.05
},
"mutagenicity"... | 2 | train | seen | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:9aaecc10de1a210a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(CN1C2CCC1C(c1cccs1)C(C(=O)OC)C2)OCC </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> COC(=O)C1CC2CCC(C1c1cccs1)N2CCc1ccccc1 </SMILES> | {"source_smiles": "CCOC(CN1C2CCC1C(c1cccs1)C(C(=O)OC)C2)OCC", "properties": {"plogp": {"source": -1.28, "target": -0.07, "change": 1.21}, "qed": {"source": 0.52, "target": 0.76, "change": 0.24}, "drd2": {"source": 0.01, "target": 0.4, "change": 0.39}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenici... | drd2+plogp+qed | CCOC(CN1C2CCC1C(c1cccs1)C(C(=O)OC)C2)OCC | COC(=O)C1CC2CCC(C1c1cccs1)N2CCc1ccccc1 | {
"plogp": {
"source": -1.28,
"target": -0.07,
"change": 1.21
},
"qed": {
"source": 0.52,
"target": 0.76,
"change": 0.24
},
"drd2": {
"source": 0.01,
"target": 0.4,
"change": 0.39
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity"... | 2 | train | seen | COC(=O)C1CC2CCC(C1c1cccs1)N2CCc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:8907fb4e290bb183 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) ... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.06, "target": 0.95, "change": 1.01}, "qed": {"source": 0.3, "target": 0.45, "change": 0.15}, "drd2": {"source": 0.37, "target": 0.88, "change": 0.51}, "bbbp": {"source": 0.21, "target": 0... | drd2+plogp+qed | CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 | {
"plogp": {
"source": -0.06,
"target": 0.95,
"change": 1.01
},
"qed": {
"source": 0.3,
"target": 0.45,
"change": 0.15
},
"drd2": {
"source": 0.37,
"target": 0.88,
"change": 0.51
},
"bbbp": {
"source": 0.21,
"target": 0.64,
"change": 0.43
},
"mutagenicit... | 1 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 | drd2+plogp+qed |
mumoinstruct:train:b05af7d7bb4223c7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCOCC#Cc1cncc(OCC2CCCN2C)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> Cc1ccc(C#Cc2cncc(OCC3CCCN3C)c2)cc1 </SMILES> | {"source_smiles": "COCCOCC#Cc1cncc(OCC2CCCN2C)c1", "properties": {"plogp": {"source": -0.59, "target": 0.97, "change": 1.56}, "qed": {"source": 0.56, "target": 0.81, "change": 0.25}, "drd2": {"source": 0.04, "target": 0.26, "change": 0.22}, "bbbp": {"source": 0.92, "target": 0.9, "change": -0.02}, "mutagenicity": {"sou... | drd2+plogp+qed | COCCOCC#Cc1cncc(OCC2CCCN2C)c1 | Cc1ccc(C#Cc2cncc(OCC3CCCN3C)c2)cc1 | {
"plogp": {
"source": -0.59,
"target": 0.97,
"change": 1.56
},
"qed": {
"source": 0.56,
"target": 0.81,
"change": 0.25
},
"drd2": {
"source": 0.04,
"target": 0.26,
"change": 0.22
},
"bbbp": {
"source": 0.92,
"target": 0.9,
"change": -0.02
},
"mutagenici... | 4 | train | seen | Cc1ccc(C#Cc2cncc(OCC3CCCN3C)c2)cc1 | drd2+plogp+qed |
mumoinstruct:train:0493b3fcf5eec301 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5", "properties": {"plogp": {"source": -30.29, "target": -27.85, "change": 2.44}, "qed": {"source": 0.35, "target": 0.7, "change": 0.35}, "drd2": {"source": 0.02, "target": 0.62, "change": 0.6}, "bbbp": {"source": 0.51, "target": 0.96, "change... | drd2+plogp+qed | CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -30.29,
"target": -27.85,
"change": 2.44
},
"qed": {
"source": 0.35,
"target": 0.7,
"change": 0.35
},
"drd2": {
"source": 0.02,
"target": 0.62,
"change": 0.6
},
"bbbp": {
"source": 0.51,
"target": 0.96,
"change": 0.45
},
"mutagenic... | 5 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | drd2+plogp+qed |
mumoinstruct:train:a7fef2173f703d0a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(CN(CCCN2C=CC=CC=C2)c2cc(-c3ccccc3)no2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COc1cccc(CN(CCCN2CCC2)c2cc(-c3ccccc3)no2)c1 </SMILES> | {"source_smiles": "COc1cccc(CN(CCCN2C=CC=CC=C2)c2cc(-c3ccccc3)no2)c1", "properties": {"plogp": {"source": -0.86, "target": 2.47, "change": 3.33}, "qed": {"source": 0.45, "target": 0.55, "change": 0.1}, "drd2": {"source": 0.23, "target": 0.97, "change": 0.74}, "bbbp": {"source": 0.84, "target": 0.97, "change": 0.13}, "m... | drd2+plogp+qed | COc1cccc(CN(CCCN2C=CC=CC=C2)c2cc(-c3ccccc3)no2)c1 | COc1cccc(CN(CCCN2CCC2)c2cc(-c3ccccc3)no2)c1 | {
"plogp": {
"source": -0.86,
"target": 2.47,
"change": 3.33
},
"qed": {
"source": 0.45,
"target": 0.55,
"change": 0.1
},
"drd2": {
"source": 0.23,
"target": 0.97,
"change": 0.74
},
"bbbp": {
"source": 0.84,
"target": 0.97,
"change": 0.13
},
"mutagenicit... | 2 | train | seen | COc1cccc(CN(CCCN2CCC2)c2cc(-c3ccccc3)no2)c1 | drd2+plogp+qed |
mumoinstruct:train:d52a2aa33a910922 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=CNC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 0.09, "change": 1.11}, "qed": {"source": 0.64, "target": 0.79, "change": 0.15}, "drd2": {"source": 0.28, "target": 0.97, "change": 0.69}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}... | drd2+plogp+qed | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | O=CNC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": -1.02,
"target": 0.09,
"change": 1.11
},
"qed": {
"source": 0.64,
"target": 0.79,
"change": 0.15
},
"drd2": {
"source": 0.28,
"target": 0.97,
"change": 0.69
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenici... | 1 | train | seen | O=CNC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:0d1ea4171af10ab2 | 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> Oc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1 </SMILES> | {"source_smiles": "c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1", "properties": {"plogp": {"source": -10.07, "target": 1.52, "change": 11.59}, "qed": {"source": 0.5, "target": 0.78, "change": 0.28}, "drd2": {"source": 0.05, "target": 0.35, "change": 0.3}, "bbbp": {"source": 0.83, "target": 0.93, "change": 0.1}, "m... | drd2+plogp+qed | c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1 | Oc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1 | {
"plogp": {
"source": -10.07,
"target": 1.52,
"change": 11.59
},
"qed": {
"source": 0.5,
"target": 0.78,
"change": 0.28
},
"drd2": {
"source": 0.05,
"target": 0.35,
"change": 0.3
},
"bbbp": {
"source": 0.83,
"target": 0.93,
"change": 0.1
},
"mutagenicit... | 1 | train | seen | Oc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1 | drd2+plogp+qed |
mumoinstruct:train:085ff3448a165cc0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23CC1CCC2Oc1ccc(O)cc13 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> Oc1ccc2c(c1)C13CCN(CCc4ccccc4)C(CCC1O2)C3 </SMILES> | {"source_smiles": "CN1CCC23CC1CCC2Oc1ccc(O)cc13", "properties": {"plogp": {"source": -9.28, "target": -0.77, "change": 8.51}, "qed": {"source": 0.76, "target": 0.92, "change": 0.16}, "drd2": {"source": 0.58, "target": 0.95, "change": 0.37}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"sour... | drd2+plogp+qed | CN1CCC23CC1CCC2Oc1ccc(O)cc13 | Oc1ccc2c(c1)C13CCN(CCc4ccccc4)C(CCC1O2)C3 | {
"plogp": {
"source": -9.28,
"target": -0.77,
"change": 8.51
},
"qed": {
"source": 0.76,
"target": 0.92,
"change": 0.16
},
"drd2": {
"source": 0.58,
"target": 0.95,
"change": 0.37
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity... | 0 | train | seen | Oc1ccc2c(c1)C13CCN(CCc4ccccc4)C(CCC1O2)C3 | drd2+plogp+qed |
mumoinstruct:train:09ea491b93fbe0bb | 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> Fc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1", "properties": {"plogp": {"source": -7.32, "target": 2.53, "change": 9.85}, "qed": {"source": 0.6, "target": 0.85, "change": 0.25}, "drd2": {"source": 0.06, "target": 0.97, "change": 0.91}, "bbbp": {"source": 0.98, "target": 1.0, "change": 0.02}, "mutagen... | drd2+plogp+qed | c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1 | Fc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 | {
"plogp": {
"source": -7.32,
"target": 2.53,
"change": 9.85
},
"qed": {
"source": 0.6,
"target": 0.85,
"change": 0.25
},
"drd2": {
"source": 0.06,
"target": 0.97,
"change": 0.91
},
"bbbp": {
"source": 0.98,
"target": 1,
"change": 0.02
},
"mutagenicity":... | 5 | train | seen | Fc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:05a2e8d6fbe16e9d | 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(Br)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nnnc2N)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": -0.57, "target": 1.53, "change": 2.1}, "qed": {"source": 0.6, "target": 0.83, "change": 0.23}, "drd2": {"source": 0.04, "target": 0.7, "change": 0.66}, "bbbp": {"source": 0.94, "target": 0.97, "change": 0.03}, "mutagenicity"... | drd2+plogp+qed | COc1ccc(-n2nnnc2N)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": -0.57,
"target": 1.53,
"change": 2.1
},
"qed": {
"source": 0.6,
"target": 0.83,
"change": 0.23
},
"drd2": {
"source": 0.04,
"target": 0.7,
"change": 0.66
},
"bbbp": {
"source": 0.94,
"target": 0.97,
"change": 0.03
},
"mutagenicity"... | 4 | train | seen | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:bfb735e6b82eb4fa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCN(CCC(=O)NC2CC3CC(c4cccc(O)c4)(C2)C(C)CN3CCCc2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CC1CN(CCCc2ccccc2)C2CC(N)CC1(c1cccc(O)c1)C2 </SMILES> | {"source_smiles": "CC1CCN(CCC(=O)NC2CC3CC(c4cccc(O)c4)(C2)C(C)CN3CCCc2ccccc2)CC1", "properties": {"plogp": {"source": -6.53, "target": -0.28, "change": 6.25}, "qed": {"source": 0.47, "target": 0.84, "change": 0.37}, "drd2": {"source": 0.11, "target": 0.95, "change": 0.84}, "bbbp": {"source": 0.94, "target": 0.98, "chan... | drd2+plogp+qed | CC1CCN(CCC(=O)NC2CC3CC(c4cccc(O)c4)(C2)C(C)CN3CCCc2ccccc2)CC1 | CC1CN(CCCc2ccccc2)C2CC(N)CC1(c1cccc(O)c1)C2 | {
"plogp": {
"source": -6.53,
"target": -0.28,
"change": 6.25
},
"qed": {
"source": 0.47,
"target": 0.84,
"change": 0.37
},
"drd2": {
"source": 0.11,
"target": 0.95,
"change": 0.84
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenic... | 2 | train | seen | CC1CN(CCCc2ccccc2)C2CC(N)CC1(c1cccc(O)c1)C2 | drd2+plogp+qed |
mumoinstruct:train:b0db7724f6b503df | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(CC(=O)N2CCc3ccc(N)cc32)CCN1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CC1CN(CC(=O)N2CCc3cc(F)c(-c4ccccc4)cc32)CCN1 </SMILES> | {"source_smiles": "CC1CN(CC(=O)N2CCc3ccc(N)cc32)CCN1", "properties": {"plogp": {"source": -1.05, "target": 0.56, "change": 1.61}, "qed": {"source": 0.77, "target": 0.92, "change": 0.15}, "drd2": {"source": 0.52, "target": 0.75, "change": 0.23}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}, "mutagenicity": {... | drd2+plogp+qed | CC1CN(CC(=O)N2CCc3ccc(N)cc32)CCN1 | CC1CN(CC(=O)N2CCc3cc(F)c(-c4ccccc4)cc32)CCN1 | {
"plogp": {
"source": -1.05,
"target": 0.56,
"change": 1.61
},
"qed": {
"source": 0.77,
"target": 0.92,
"change": 0.15
},
"drd2": {
"source": 0.52,
"target": 0.75,
"change": 0.23
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenici... | 4 | train | seen | CC1CN(CC(=O)N2CCc3cc(F)c(-c4ccccc4)cc32)CCN1 | drd2+plogp+qed |
mumoinstruct:train:69c30b5419225d48 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1cccc(N2CCNCC2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> O=S(=O)(c1ccccc1)c1cccc(N2CCNCC2)c1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1cccc(N2CCNCC2)c1", "properties": {"plogp": {"source": -0.5, "target": 1.11, "change": 1.61}, "qed": {"source": 0.75, "target": 0.94, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.51, "change": 0.5}, "bbbp": {"source": 0.73, "target": 0.83, "change": 0.1}, "mutagenicity": {"source"... | drd2+plogp+qed | NS(=O)(=O)c1cccc(N2CCNCC2)c1 | O=S(=O)(c1ccccc1)c1cccc(N2CCNCC2)c1 | {
"plogp": {
"source": -0.5,
"target": 1.11,
"change": 1.61
},
"qed": {
"source": 0.75,
"target": 0.94,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0.51,
"change": 0.5
},
"bbbp": {
"source": 0.73,
"target": 0.83,
"change": 0.1
},
"mutagenicity"... | 5 | train | seen | O=S(=O)(c1ccccc1)c1cccc(N2CCNCC2)c1 | drd2+plogp+qed |
mumoinstruct:train:7c079c07922c5138 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC#CC[NH2+]CC1CN2CCCC2CO1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> Clc1ccc(CC#CC[NH2+]CC2CN3CCCC3CO2)cc1 </SMILES> | {"source_smiles": "CC#CC[NH2+]CC1CN2CCCC2CO1", "properties": {"plogp": {"source": -4.03, "target": -1.96, "change": 2.07}, "qed": {"source": 0.5, "target": 0.67, "change": 0.17}, "drd2": {"source": 0.03, "target": 0.65, "change": 0.62}, "bbbp": {"source": 0.64, "target": 0.77, "change": 0.13}, "mutagenicity": {"source"... | drd2+plogp+qed | CC#CC[NH2+]CC1CN2CCCC2CO1 | Clc1ccc(CC#CC[NH2+]CC2CN3CCCC3CO2)cc1 | {
"plogp": {
"source": -4.03,
"target": -1.96,
"change": 2.07
},
"qed": {
"source": 0.5,
"target": 0.67,
"change": 0.17
},
"drd2": {
"source": 0.03,
"target": 0.65,
"change": 0.62
},
"bbbp": {
"source": 0.64,
"target": 0.77,
"change": 0.13
},
"mutagenici... | 0 | train | seen | Clc1ccc(CC#CC[NH2+]CC2CN3CCCC3CO2)cc1 | drd2+plogp+qed |
mumoinstruct:train:faaa27c808cef0bc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CCCS(=O)(=O)CC(O)C(=O)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "N#CCCS(=O)(=O)CC(O)C(=O)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.81, "target": 0.04, "change": 1.85}, "qed": {"source": 0.45, "target": 0.78, "change": 0.33}, "drd2": {"source": 0.02, "target": 0.55, "change": 0.53}, "bbbp": {"source": 0.55, "target": 0.97... | drd2+plogp+qed | N#CCCS(=O)(=O)CC(O)C(=O)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -1.81,
"target": 0.04,
"change": 1.85
},
"qed": {
"source": 0.45,
"target": 0.78,
"change": 0.33
},
"drd2": {
"source": 0.02,
"target": 0.55,
"change": 0.53
},
"bbbp": {
"source": 0.55,
"target": 0.97,
"change": 0.42
},
"mutagenici... | 1 | train | seen | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | drd2+plogp+qed |
mumoinstruct:train:654d46c80924141b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4ccc(N=C=S)cc4)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> Nc1ccccc1Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4ccc(N=C=S)cc4)CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.79, "target": -18.36, "change": 6.43}, "qed": {"source": 0.24, "target": 0.34, "change": 0.1}, "drd2": {"source": 0.29, "target": 0.61, "change": 0.32}, "bbbp": {"source": 0.91, "target": ... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4ccc(N=C=S)cc4)CC4(O)C(C2)N(CC2CC2)CCC314 | Nc1ccccc1Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -24.79,
"target": -18.36,
"change": 6.43
},
"qed": {
"source": 0.24,
"target": 0.34,
"change": 0.1
},
"drd2": {
"source": 0.29,
"target": 0.61,
"change": 0.32
},
"bbbp": {
"source": 0.91,
"target": 0.96,
"change": 0.05
},
"mutageni... | 4 | train | seen | Nc1ccccc1Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:bc286c8b2844e850 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCc1ncnc(N2CCN(CC(C)(C)O)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -1.59, "target": -0.42, "change": 1.17}, "qed": {"source": 0.65, "target": 0.77, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.25, "change": 0.23}, "bbbp": {"source": 0.62, "target": 0.58, "change": -0.04}, "muta... | drd2+plogp+qed | CCc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(N2CCN(CC(C)(C)O)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -1.59,
"target": -0.42,
"change": 1.17
},
"qed": {
"source": 0.65,
"target": 0.77,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.25,
"change": 0.23
},
"bbbp": {
"source": 0.62,
"target": 0.58,
"change": -0.04
},
"mutageni... | 5 | train | seen | CCc1ncnc(N2CCN(CC(C)(C)O)CC2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:bbbb62cfae8786b6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)cc2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)cc2)CC1", "properties": {"plogp": {"source": -3.0, "target": -1.8, "change": 1.2}, "qed": {"source": 0.68, "target": 0.84, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.27, "change": 0.27}, "bbbp": {"source": 0.87, "target": 0.94, "change": 0.07},... | drd2+plogp+qed | CS(=O)(=O)N1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)cc2)CC1 | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)cc2)CC1 | {
"plogp": {
"source": -3,
"target": -1.8,
"change": 1.2
},
"qed": {
"source": 0.68,
"target": 0.84,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.27,
"change": 0.27
},
"bbbp": {
"source": 0.87,
"target": 0.94,
"change": 0.07
},
"mutagenicity": {
... | 1 | train | seen | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:6e10d35fbffe0403 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=CNCCNCC(O)COc1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES> | {"source_smiles": "O=CNCCNCC(O)COc1ccccc1", "properties": {"plogp": {"source": -1.17, "target": 0.95, "change": 2.12}, "qed": {"source": 0.41, "target": 0.66, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.71, "change": 0.71}, "bbbp": {"source": 0.74, "target": 0.41, "change": -0.33}, "mutagenicity": {"source": 0... | drd2+plogp+qed | O=CNCCNCC(O)COc1ccccc1 | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | {
"plogp": {
"source": -1.17,
"target": 0.95,
"change": 2.12
},
"qed": {
"source": 0.41,
"target": 0.66,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0.71,
"change": 0.71
},
"bbbp": {
"source": 0.74,
"target": 0.41,
"change": -0.33
},
"mutagenicity... | 0 | train | seen | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | 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> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2cc(F)ccc2c1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -18.78, "change": 2.82}, "qed": {"source": 0.34, "target": 0.49, "change": 0.15}, "drd2": {"source": 0.06, "target": 0.79, "change": 0.73}, "bbbp": {"source": 0.52, "target": 0.89, "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)c1ccc2cc(F)ccc2c1 | {
"plogp": {
"source": -21.6,
"target": -18.78,
"change": 2.82
},
"qed": {
"source": 0.34,
"target": 0.49,
"change": 0.15
},
"drd2": {
"source": 0.06,
"target": 0.79,
"change": 0.73
},
"bbbp": {
"source": 0.52,
"target": 0.89,
"change": 0.37
},
"mutageni... | 2 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2cc(F)ccc2c1 | drd2+plogp+qed |
mumoinstruct:train:56ee8c63a6242663 | 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> Fc1ccc(Cn2c(NC3CCN(CCCl)CC3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1", "properties": {"plogp": {"source": 0.79, "target": 2.48, "change": 1.69}, "qed": {"source": 0.22, "target": 0.64, "change": 0.42}, "drd2": {"source": 0.07, "target": 0.75, "change": 0.68}, "bbbp": {"source": 0.95, "target": 0.99, "chan... | drd2+plogp+qed | Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 | Fc1ccc(Cn2c(NC3CCN(CCCl)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 0.79,
"target": 2.48,
"change": 1.69
},
"qed": {
"source": 0.22,
"target": 0.64,
"change": 0.42
},
"drd2": {
"source": 0.07,
"target": 0.75,
"change": 0.68
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenicit... | 4 | train | seen | Fc1ccc(Cn2c(NC3CCN(CCCl)CC3)nc3ccccc32)cc1 | drd2+plogp+qed |
mumoinstruct:train:5e98415a6896f4ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3C=Cc3ccccc31)CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC1(C)CCC(N2CCC3(CC2)C(=O)NCN3c2ccccc2)c2ccccc21 </SMILES> | {"source_smiles": "O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3C=Cc3ccccc31)CC2", "properties": {"plogp": {"source": -1.89, "target": 0.79, "change": 2.68}, "qed": {"source": 0.65, "target": 0.83, "change": 0.18}, "drd2": {"source": 0.07, "target": 0.79, "change": 0.72}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.01}, "... | drd2+plogp+qed | O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3C=Cc3ccccc31)CC2 | CC1(C)CCC(N2CCC3(CC2)C(=O)NCN3c2ccccc2)c2ccccc21 | {
"plogp": {
"source": -1.89,
"target": 0.79,
"change": 2.68
},
"qed": {
"source": 0.65,
"target": 0.83,
"change": 0.18
},
"drd2": {
"source": 0.07,
"target": 0.79,
"change": 0.72
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicity"... | 0 | train | seen | CC1(C)CCC(N2CCC3(CC2)C(=O)NCN3c2ccccc2)c2ccccc21 | drd2+plogp+qed |
mumoinstruct:train:ac78241fc0e643ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)CC(NC(=O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2)C(N)=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) ... | <SMILES> O=C(O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2 </SMILES> | {"source_smiles": "NC(=O)CC(NC(=O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2)C(N)=O", "properties": {"plogp": {"source": -3.6, "target": -1.67, "change": 1.93}, "qed": {"source": 0.35, "target": 0.73, "change": 0.38}, "drd2": {"source": 0.1, "target": 0.94, "change": 0.84}, "bbbp": {"source": 0.57, "target": 0... | drd2+plogp+qed | NC(=O)CC(NC(=O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2)C(N)=O | O=C(O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2 | {
"plogp": {
"source": -3.6,
"target": -1.67,
"change": 1.93
},
"qed": {
"source": 0.35,
"target": 0.73,
"change": 0.38
},
"drd2": {
"source": 0.1,
"target": 0.94,
"change": 0.84
},
"bbbp": {
"source": 0.57,
"target": 0.67,
"change": 0.1
},
"mutagenicity... | 5 | train | seen | O=C(O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2 | drd2+plogp+qed |
mumoinstruct:train:994a90d75a82bd7b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)N1CC2(CCNCC2)c2cc(Cl)ccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> O=C(c1ccncc1)N1CC2(CCNCC2)c2cc(Cl)ccc21 </SMILES> | {"source_smiles": "NC(=O)N1CC2(CCNCC2)c2cc(Cl)ccc21", "properties": {"plogp": {"source": -0.36, "target": 0.67, "change": 1.03}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.07, "target": 0.29, "change": 0.22}, "bbbp": {"source": 0.99, "target": 0.98, "change": -0.01}, "mutagenicity": {... | drd2+plogp+qed | NC(=O)N1CC2(CCNCC2)c2cc(Cl)ccc21 | O=C(c1ccncc1)N1CC2(CCNCC2)c2cc(Cl)ccc21 | {
"plogp": {
"source": -0.36,
"target": 0.67,
"change": 1.03
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0.07,
"target": 0.29,
"change": 0.22
},
"bbbp": {
"source": 0.99,
"target": 0.98,
"change": -0.01
},
"mutagenic... | 0 | train | seen | O=C(c1ccncc1)N1CC2(CCNCC2)c2cc(Cl)ccc21 | drd2+plogp+qed |
mumoinstruct:train:be5efaee93899e5b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(C(C)C)c2=O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cccc2)CC1 </SMILES> | {"source_smiles": "CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(C(C)C)c2=O)CC1", "properties": {"plogp": {"source": -0.22, "target": 1.15, "change": 1.37}, "qed": {"source": 0.6, "target": 0.72, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.3, "change": 0.29}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}, "... | drd2+plogp+qed | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(C(C)C)c2=O)CC1 | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cccc2)CC1 | {
"plogp": {
"source": -0.22,
"target": 1.15,
"change": 1.37
},
"qed": {
"source": 0.6,
"target": 0.72,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.3,
"change": 0.29
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicity... | 2 | train | seen | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:e620e1975dab3c01 | 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> CN(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": -19.11, "change": 9.7}, "qed": {"source": 0.26, "target": 0.54, "change": 0.28}, "drd2": {"source": 0.04, "target": 0.83, "change": 0.79}, "bbbp": {"source": 0.5... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.11,
"change": 9.7
},
"qed": {
"source": 0.26,
"target": 0.54,
"change": 0.28
},
"drd2": {
"source": 0.04,
"target": 0.83,
"change": 0.79
},
"bbbp": {
"source": 0.57,
"target": 0.95,
"change": 0.38
},
"mutageni... | 2 | train | seen | CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:4f199e6d164ad54c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(=O)NCCNCC(O)COc1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "CCC(=O)NCCNCC(O)COc1ccccc1", "properties": {"plogp": {"source": -0.32, "target": 1.01, "change": 1.33}, "qed": {"source": 0.57, "target": 0.69, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.3, "change": 0.3}, "bbbp": {"source": 0.67, "target": 0.52, "change": -0.15}, "mutagenicity": {"source":... | drd2+plogp+qed | CCC(=O)NCCNCC(O)COc1ccccc1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.32,
"target": 1.01,
"change": 1.33
},
"qed": {
"source": 0.57,
"target": 0.69,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.3,
"change": 0.3
},
"bbbp": {
"source": 0.67,
"target": 0.52,
"change": -0.15
},
"mutagenicity":... | 5 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:d08a46ab3ef3de42 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OC2CCCN(C)C2)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1", "properties": {"plogp": {"source": -1.84, "target": 0.73, "change": 2.57}, "qed": {"source": 0.35, "target": 0.57, "change": 0.22}, "drd2": {"source": 0.11, "target": 0.7, "change": 0.59}, "bbbp": {"source": 0.64, "target"... | drd2+plogp+qed | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1 | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OC2CCCN(C)C2)n1 | {
"plogp": {
"source": -1.84,
"target": 0.73,
"change": 2.57
},
"qed": {
"source": 0.35,
"target": 0.57,
"change": 0.22
},
"drd2": {
"source": 0.11,
"target": 0.7,
"change": 0.59
},
"bbbp": {
"source": 0.64,
"target": 0.77,
"change": 0.13
},
"mutagenicit... | 4 | train | seen | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OC2CCCN(C)C2)n1 | drd2+plogp+qed |
mumoinstruct:train:1062f3d5a8d0c582 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[S+]([O-])c1cc(=O)n(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)cc1F </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CC(C)(C)N1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "C[S+]([O-])c1cc(=O)n(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)cc1F", "properties": {"plogp": {"source": -3.46, "target": -1.89, "change": 1.57}, "qed": {"source": 0.64, "target": 0.76, "change": 0.12}, "drd2": {"source": 0.04, "target": 0.31, "change": 0.27}, "bbbp": {"source": 0.82, "target": 0.95, "c... | drd2+plogp+qed | C[S+]([O-])c1cc(=O)n(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)cc1F | CC(C)(C)N1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -3.46,
"target": -1.89,
"change": 1.57
},
"qed": {
"source": 0.64,
"target": 0.76,
"change": 0.12
},
"drd2": {
"source": 0.04,
"target": 0.31,
"change": 0.27
},
"bbbp": {
"source": 0.82,
"target": 0.95,
"change": 0.13
},
"mutagenic... | 4 | train | seen | CC(C)(C)N1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:d42b0d9558717c2d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C=CC(=O)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> O=C(Cc1ccc(Cl)cc1)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5 </SMILES> | {"source_smiles": "COC(=O)C=CC(=O)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5", "properties": {"plogp": {"source": -20.88, "target": -19.08, "change": 1.8}, "qed": {"source": 0.51, "target": 0.67, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.64, "change": 0.62}, "bbbp": {"source": 0.93, "target": 0.91, "chang... | drd2+plogp+qed | COC(=O)C=CC(=O)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5 | O=C(Cc1ccc(Cl)cc1)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5 | {
"plogp": {
"source": -20.88,
"target": -19.08,
"change": 1.8
},
"qed": {
"source": 0.51,
"target": 0.67,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.64,
"change": 0.62
},
"bbbp": {
"source": 0.93,
"target": 0.91,
"change": -0.02
},
"mutagen... | 0 | train | seen | O=C(Cc1ccc(Cl)cc1)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5 | drd2+plogp+qed |
mumoinstruct:train:7a564b5ee6c64c37 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(C=C2CN3C4CCC3C(C(=O)OC)C2C4)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(F)cc1 </SMILES> | {"source_smiles": "COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(C=C2CN3C4CCC3C(C(=O)OC)C2C4)cc1", "properties": {"plogp": {"source": -6.23, "target": -1.66, "change": 4.57}, "qed": {"source": 0.6, "target": 0.79, "change": 0.19}, "drd2": {"source": 0.03, "target": 0.25, "change": 0.22}, "bbbp": {"source": 0.87, "target": 1.0, "chang... | drd2+plogp+qed | COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(C=C2CN3C4CCC3C(C(=O)OC)C2C4)cc1 | COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(F)cc1 | {
"plogp": {
"source": -6.23,
"target": -1.66,
"change": 4.57
},
"qed": {
"source": 0.6,
"target": 0.79,
"change": 0.19
},
"drd2": {
"source": 0.03,
"target": 0.25,
"change": 0.22
},
"bbbp": {
"source": 0.87,
"target": 1,
"change": 0.13
},
"mutagenicity"... | 0 | train | seen | COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(F)cc1 | drd2+plogp+qed |
mumoinstruct:train:26045f7c6e455a39 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C#N)C1CCN2CCc3c([nH]c4ccccc34)C2C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CN(Cc1ccccc1)C1CCN2CCc3c([nH]c4ccccc34)C2C1 </SMILES> | {"source_smiles": "CN(C#N)C1CCN2CCc3c([nH]c4ccccc34)C2C1", "properties": {"plogp": {"source": -0.34, "target": 1.55, "change": 1.89}, "qed": {"source": 0.65, "target": 0.76, "change": 0.11}, "drd2": {"source": 0.44, "target": 0.87, "change": 0.43}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.01}, "mutagenicity"... | drd2+plogp+qed | CN(C#N)C1CCN2CCc3c([nH]c4ccccc34)C2C1 | CN(Cc1ccccc1)C1CCN2CCc3c([nH]c4ccccc34)C2C1 | {
"plogp": {
"source": -0.34,
"target": 1.55,
"change": 1.89
},
"qed": {
"source": 0.65,
"target": 0.76,
"change": 0.11
},
"drd2": {
"source": 0.44,
"target": 0.87,
"change": 0.43
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicity"... | 5 | train | seen | CN(Cc1ccccc1)C1CCN2CCc3c([nH]c4ccccc34)C2C1 | drd2+plogp+qed |
mumoinstruct:train:0e7f4ba9ab37aaf5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c(c1)C1(C)CCN(C)C(C2)C1O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> COc1ccc2c(c1)C1(C)CCN(CCc3ccccc3)C(C2)C1O </SMILES> | {"source_smiles": "COc1ccc2c(c1)C1(C)CCN(C)C(C2)C1O", "properties": {"plogp": {"source": -1.8, "target": -0.42, "change": 1.38}, "qed": {"source": 0.82, "target": 0.93, "change": 0.11}, "drd2": {"source": 0.35, "target": 0.9, "change": 0.55}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"so... | drd2+plogp+qed | COc1ccc2c(c1)C1(C)CCN(C)C(C2)C1O | COc1ccc2c(c1)C1(C)CCN(CCc3ccccc3)C(C2)C1O | {
"plogp": {
"source": -1.8,
"target": -0.42,
"change": 1.38
},
"qed": {
"source": 0.82,
"target": 0.93,
"change": 0.11
},
"drd2": {
"source": 0.35,
"target": 0.9,
"change": 0.55
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity":... | 4 | train | seen | COc1ccc2c(c1)C1(C)CCN(CCc3ccccc3)C(C2)C1O | drd2+plogp+qed |
mumoinstruct:train:f48a72359c59330d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc(OCC2CCCN2)cn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a... | <SMILES> Clc1ccc(Oc2ccc(OCC3CCCN3)cc2)cc1 </SMILES> | {"source_smiles": "Clc1ccc(OCC2CCCN2)cn1", "properties": {"plogp": {"source": 0.05, "target": 2.29, "change": 2.24}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.53, "change": 0.5}, "bbbp": {"source": 0.85, "target": 0.73, "change": -0.12}, "mutagenicity": {"source": 0.3... | drd2+plogp+qed | Clc1ccc(OCC2CCCN2)cn1 | Clc1ccc(Oc2ccc(OCC3CCCN3)cc2)cc1 | {
"plogp": {
"source": 0.05,
"target": 2.29,
"change": 2.24
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.53,
"change": 0.5
},
"bbbp": {
"source": 0.85,
"target": 0.73,
"change": -0.12
},
"mutagenicit... | 4 | train | seen | Clc1ccc(Oc2ccc(OCC3CCCN3)cc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:f026410803b634b3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 </SMILES> | {"source_smiles": "COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -22.01, "target": -19.93, "change": 2.08}, "qed": {"source": 0.25, "target": 0.52, "change": 0.27}, "drd2": {"source": 0.02, "target": 0.77, "change": 0.75}, "bbbp": {"source": 0.5, "target": ... | drd2+plogp+qed | COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | {
"plogp": {
"source": -22.01,
"target": -19.93,
"change": 2.08
},
"qed": {
"source": 0.25,
"target": 0.52,
"change": 0.27
},
"drd2": {
"source": 0.02,
"target": 0.77,
"change": 0.75
},
"bbbp": {
"source": 0.5,
"target": 0.85,
"change": 0.35
},
"mutageni... | 2 | train | seen | Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | drd2+plogp+qed |
mumoinstruct:train:c39d66547b24a342 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(=O)NC12CC3CC(CC(CS(=O)(=O)NC(=O)c4ccc(N5CCN(Cc6ccccc6-c6ccc(Cl)cc6)CC5)cc4)(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient... | <SMILES> CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "CC(C)C(=O)NC12CC3CC(CC(CS(=O)(=O)NC(=O)c4ccc(N5CCN(Cc6ccccc6-c6ccc(Cl)cc6)CC5)cc4)(C3)C1)C2", "properties": {"plogp": {"source": -6.1, "target": 2.56, "change": 8.66}, "qed": {"source": 0.25, "target": 0.52, "change": 0.27}, "drd2": {"source": 0.04, "target": 0.51, "change": 0.47}, "bbbp": {"source":... | drd2+plogp+qed | CC(C)C(=O)NC12CC3CC(CC(CS(=O)(=O)NC(=O)c4ccc(N5CCN(Cc6ccccc6-c6ccc(Cl)cc6)CC5)cc4)(C3)C1)C2 | CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | {
"plogp": {
"source": -6.1,
"target": 2.56,
"change": 8.66
},
"qed": {
"source": 0.25,
"target": 0.52,
"change": 0.27
},
"drd2": {
"source": 0.04,
"target": 0.51,
"change": 0.47
},
"bbbp": {
"source": 0.77,
"target": 0.83,
"change": 0.06
},
"mutagenicit... | 0 | train | seen | CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:7726636f6f147842 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C(=O)Nc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC(C)Sc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 </SMILES> | {"source_smiles": "CCOC(=O)C(=O)Nc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1", "properties": {"plogp": {"source": 0.77, "target": 2.2, "change": 1.43}, "qed": {"source": 0.51, "target": 0.74, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.32, "change": 0.31}, "bbbp": {"source": 0.66, "target": 0.88, "change": 0.22}, "m... | drd2+plogp+qed | CCOC(=O)C(=O)Nc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 | CC(C)Sc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 | {
"plogp": {
"source": 0.77,
"target": 2.2,
"change": 1.43
},
"qed": {
"source": 0.51,
"target": 0.74,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0.32,
"change": 0.31
},
"bbbp": {
"source": 0.66,
"target": 0.88,
"change": 0.22
},
"mutagenicity... | 0 | train | seen | CC(C)Sc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:d6d26396dffdabe8 | 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)c1cc2ccccc2cn1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.38, "change": 2.22}, "qed": {"source": 0.34, "target": 0.51, "change": 0.17}, "drd2": {"source": 0.06, "target": 0.72, "change": 0.66}, "bbbp": {"source": 0.52, "target": 0.82, "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)c1cc2ccccc2cn1 | {
"plogp": {
"source": -21.6,
"target": -19.38,
"change": 2.22
},
"qed": {
"source": 0.34,
"target": 0.51,
"change": 0.17
},
"drd2": {
"source": 0.06,
"target": 0.72,
"change": 0.66
},
"bbbp": {
"source": 0.52,
"target": 0.82,
"change": 0.3
},
"mutagenic... | 1 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2cn1 | drd2+plogp+qed |
mumoinstruct:train:0698e44eb6fa6b6f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficien... | <SMILES> OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccccc5)ccc5c4C31CCN(CC1CC1)C2C5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -27.99, "target": -17.52, "change": 10.47}, "qed": {"source": 0.29, "target": 0.41, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.91, "change": 0.88}, "bbbp": {"so... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccccc5)ccc5c4C31CCN(CC1CC1)C2C5 | {
"plogp": {
"source": -27.99,
"target": -17.52,
"change": 10.47
},
"qed": {
"source": 0.29,
"target": 0.41,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.91,
"change": 0.88
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutage... | 2 | train | seen | OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccccc5)ccc5c4C31CCN(CC1CC1)C2C5 | drd2+plogp+qed |
mumoinstruct:train:b7c60da4c6cdae61 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NS(=O)(=O)CC12CC3CCC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(NS(=O)(=O)CC12CC3CCC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": -5.43, "target": 2.39, "change": 7.82}, "qed": {"source": 0.29, "target": 0.57, "change": 0.28}, "drd2": {"source": 0.06, "target": 0.42, "change": 0.36}, "bbbp": {"source": 0.89, "tar... | drd2+plogp+qed | O=C(NS(=O)(=O)CC12CC3CCC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | {
"plogp": {
"source": -5.43,
"target": 2.39,
"change": 7.82
},
"qed": {
"source": 0.29,
"target": 0.57,
"change": 0.28
},
"drd2": {
"source": 0.06,
"target": 0.42,
"change": 0.36
},
"bbbp": {
"source": 0.89,
"target": 0.86,
"change": -0.03
},
"mutagenic... | 2 | train | seen | CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:138ac20d0caa628f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCN(c2ccc(Nc3ccnc4ccc5nn(C)nc5c34)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCN1CCN(c2ccc(Nc3ccnc4ccccc34)cc2)CC1 </SMILES> | {"source_smiles": "CCN1CCN(c2ccc(Nc3ccnc4ccc5nn(C)nc5c34)cc2)CC1", "properties": {"plogp": {"source": 1.4, "target": 2.69, "change": 1.29}, "qed": {"source": 0.58, "target": 0.78, "change": 0.2}, "drd2": {"source": 0.1, "target": 0.46, "change": 0.36}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0.24}, "mutageni... | drd2+plogp+qed | CCN1CCN(c2ccc(Nc3ccnc4ccc5nn(C)nc5c34)cc2)CC1 | CCN1CCN(c2ccc(Nc3ccnc4ccccc34)cc2)CC1 | {
"plogp": {
"source": 1.4,
"target": 2.69,
"change": 1.29
},
"qed": {
"source": 0.58,
"target": 0.78,
"change": 0.2
},
"drd2": {
"source": 0.1,
"target": 0.46,
"change": 0.36
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenicity":... | 2 | train | seen | CCN1CCN(c2ccc(Nc3ccnc4ccccc34)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:1752dc28f6413f36 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc2c(NCCNC(c3ccccc3)c3nnn[nH]3)ccnc2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CN(C)CCC(NCCNc1ccnc2cc(Cl)ccc12)c1ccccc1 </SMILES> | {"source_smiles": "Clc1ccc2c(NCCNC(c3ccccc3)c3nnn[nH]3)ccnc2c1", "properties": {"plogp": {"source": 0.68, "target": 2.09, "change": 1.41}, "qed": {"source": 0.43, "target": 0.53, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.75, "change": 0.74}, "bbbp": {"source": 0.82, "target": 0.98, "change": 0.16}, "mutageni... | drd2+plogp+qed | Clc1ccc2c(NCCNC(c3ccccc3)c3nnn[nH]3)ccnc2c1 | CN(C)CCC(NCCNc1ccnc2cc(Cl)ccc12)c1ccccc1 | {
"plogp": {
"source": 0.68,
"target": 2.09,
"change": 1.41
},
"qed": {
"source": 0.43,
"target": 0.53,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.75,
"change": 0.74
},
"bbbp": {
"source": 0.82,
"target": 0.98,
"change": 0.16
},
"mutagenicity... | 5 | train | seen | CN(C)CCC(NCCNc1ccnc2cc(Cl)ccc12)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:30c6cf8a08c55978 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1C(c2ccc([S+](C)[O-])cc2)CC2CCC1N2C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COC(=O)C1C(c2ccc(-c3ccoc3)cc2)CC2CCC1N2C </SMILES> | {"source_smiles": "COC(=O)C1C(c2ccc([S+](C)[O-])cc2)CC2CCC1N2C", "properties": {"plogp": {"source": -2.34, "target": -0.4, "change": 1.94}, "qed": {"source": 0.63, "target": 0.81, "change": 0.18}, "drd2": {"source": 0.08, "target": 0.38, "change": 0.3}, "bbbp": {"source": 0.95, "target": 0.98, "change": 0.03}, "mutagen... | drd2+plogp+qed | COC(=O)C1C(c2ccc([S+](C)[O-])cc2)CC2CCC1N2C | COC(=O)C1C(c2ccc(-c3ccoc3)cc2)CC2CCC1N2C | {
"plogp": {
"source": -2.34,
"target": -0.4,
"change": 1.94
},
"qed": {
"source": 0.63,
"target": 0.81,
"change": 0.18
},
"drd2": {
"source": 0.08,
"target": 0.38,
"change": 0.3
},
"bbbp": {
"source": 0.95,
"target": 0.98,
"change": 0.03
},
"mutagenicit... | 0 | train | seen | COC(=O)C1C(c2ccc(-c3ccoc3)cc2)CC2CCC1N2C | drd2+plogp+qed |
mumoinstruct:train:d59f2cc6ae8fc223 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1oc2ccccc2n1CCN1CCN(CCn2c(=O)oc3ccccc32)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=c1oc2ccccc2n1CCN1CCN(Cc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "O=c1oc2ccccc2n1CCN1CCN(CCn2c(=O)oc3ccccc32)CC1", "properties": {"plogp": {"source": 0.53, "target": 1.83, "change": 1.3}, "qed": {"source": 0.48, "target": 0.69, "change": 0.21}, "drd2": {"source": 0.03, "target": 0.3, "change": 0.27}, "bbbp": {"source": 0.93, "target": 0.98, "change": 0.05}, "mutage... | drd2+plogp+qed | O=c1oc2ccccc2n1CCN1CCN(CCn2c(=O)oc3ccccc32)CC1 | O=c1oc2ccccc2n1CCN1CCN(Cc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": 0.53,
"target": 1.83,
"change": 1.3
},
"qed": {
"source": 0.48,
"target": 0.69,
"change": 0.21
},
"drd2": {
"source": 0.03,
"target": 0.3,
"change": 0.27
},
"bbbp": {
"source": 0.93,
"target": 0.98,
"change": 0.05
},
"mutagenicity"... | 0 | train | seen | O=c1oc2ccccc2n1CCN1CCN(Cc2ccc(Cl)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:af80d481c2da9f63 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)CC(O)C2O)C=CC3C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)CC(O)C2O)C=CC3C1C5", "properties": {"plogp": {"source": -29.46, "target": -27.85, "change": 1.61}, "qed": {"source": 0.48, "target": 0.7, "change": 0.22}, "drd2": {"source": 0.03, "target": 0.62, "change": 0.59}, "bbbp": {"source": 0.59, "target": 0.96, "change":... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)CC(O)C2O)C=CC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -29.46,
"target": -27.85,
"change": 1.61
},
"qed": {
"source": 0.48,
"target": 0.7,
"change": 0.22
},
"drd2": {
"source": 0.03,
"target": 0.62,
"change": 0.59
},
"bbbp": {
"source": 0.59,
"target": 0.96,
"change": 0.37
},
"mutageni... | 1 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | drd2+plogp+qed |
mumoinstruct:train:931191aae2384470 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OCC2CCCO2)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1", "properties": {"plogp": {"source": -1.84, "target": 0.87, "change": 2.71}, "qed": {"source": 0.35, "target": 0.56, "change": 0.21}, "drd2": {"source": 0.11, "target": 0.51, "change": 0.4}, "bbbp": {"source": 0.64, "target"... | drd2+plogp+qed | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1 | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OCC2CCCO2)n1 | {
"plogp": {
"source": -1.84,
"target": 0.87,
"change": 2.71
},
"qed": {
"source": 0.35,
"target": 0.56,
"change": 0.21
},
"drd2": {
"source": 0.11,
"target": 0.51,
"change": 0.4
},
"bbbp": {
"source": 0.64,
"target": 0.79,
"change": 0.15
},
"mutagenicit... | 1 | train | seen | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OCC2CCCO2)n1 | drd2+plogp+qed |
mumoinstruct:train:941150ff3bdd5109 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.22, "target": 1.82, "change": 2.04}, "qed": {"source": 0.48, "target": 0.68, "change": 0.2}, "drd2": {"source": 0.14, "target": 0.96, "change": 0.82}, "bbbp": {"source": 0.19, "target": 0.64, "chang... | drd2+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.22,
"target": 1.82,
"change": 2.04
},
"qed": {
"source": 0.48,
"target": 0.68,
"change": 0.2
},
"drd2": {
"source": 0.14,
"target": 0.96,
"change": 0.82
},
"bbbp": {
"source": 0.19,
"target": 0.64,
"change": 0.45
},
"mutagenicit... | 4 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | drd2+plogp+qed |
mumoinstruct:train:94e965a0e0080cf6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nnc2n1-c1sccc1CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5cccnc5C4)CC3)CC2)ccn1 </SMILES> | {"source_smiles": "Cc1nnc2n1-c1sccc1CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2", "properties": {"plogp": {"source": -3.35, "target": 0.2, "change": 3.55}, "qed": {"source": 0.56, "target": 0.79, "change": 0.23}, "drd2": {"source": 0.09, "target": 0.4, "change": 0.31}, "bbbp": {"source": 0.97, "target": 0.98, "chang... | drd2+plogp+qed | Cc1nnc2n1-c1sccc1CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2 | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5cccnc5C4)CC3)CC2)ccn1 | {
"plogp": {
"source": -3.35,
"target": 0.2,
"change": 3.55
},
"qed": {
"source": 0.56,
"target": 0.79,
"change": 0.23
},
"drd2": {
"source": 0.09,
"target": 0.4,
"change": 0.31
},
"bbbp": {
"source": 0.97,
"target": 0.98,
"change": 0.01
},
"mutagenicity... | 0 | train | seen | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5cccnc5C4)CC3)CC2)ccn1 | 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> Oc1ccc2c3c1OC1C(c4ccc[nH]4)=CCC4(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": -26.84, "change": 1.63}, "qed": {"source": 0.3, "target": 0.75, "change": 0.45}, "drd2": {"source": 0.04, "target": 0.96, "change": 0.92}, "bbbp": {"source": 0.... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1C(c4ccc[nH]4)=CCC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.47,
"target": -26.84,
"change": 1.63
},
"qed": {
"source": 0.3,
"target": 0.75,
"change": 0.45
},
"drd2": {
"source": 0.04,
"target": 0.96,
"change": 0.92
},
"bbbp": {
"source": 0.64,
"target": 0.94,
"change": 0.3
},
"mutagenic... | 2 | train | seen | Oc1ccc2c3c1OC1C(c4ccc[nH]4)=CCC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:7988406f783524a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc2c(nn1CN1CCOCC1)CCC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> O=c1cc2c(nn1CN1CCN(c3ccc(F)cc3)CC1)CCC2 </SMILES> | {"source_smiles": "O=c1cc2c(nn1CN1CCOCC1)CCC2", "properties": {"plogp": {"source": -0.87, "target": 0.48, "change": 1.35}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.25, "change": 0.23}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"source"... | drd2+plogp+qed | O=c1cc2c(nn1CN1CCOCC1)CCC2 | O=c1cc2c(nn1CN1CCN(c3ccc(F)cc3)CC1)CCC2 | {
"plogp": {
"source": -0.87,
"target": 0.48,
"change": 1.35
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.25,
"change": 0.23
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity"... | 5 | train | seen | O=c1cc2c(nn1CN1CCN(c3ccc(F)cc3)CC1)CCC2 | drd2+plogp+qed |
mumoinstruct:train:941150ff3bdd5109 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.22, "target": 0.9, "change": 1.12}, "qed": {"source": 0.48, "target": 0.89, "change": 0.41}, "drd2": {"source": 0.14, "target": 0.47, "change": 0.33}, "bbbp": {"source": 0.19, "target": 0.55, "chang... | drd2+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.22,
"target": 0.9,
"change": 1.12
},
"qed": {
"source": 0.48,
"target": 0.89,
"change": 0.41
},
"drd2": {
"source": 0.14,
"target": 0.47,
"change": 0.33
},
"bbbp": {
"source": 0.19,
"target": 0.55,
"change": 0.36
},
"mutagenicit... | 4 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | drd2+plogp+qed |
mumoinstruct:train:ac10238deec688d4 | 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)c1cnc2ccccc2n1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.81, "change": 1.79}, "qed": {"source": 0.34, "target": 0.51, "change": 0.17}, "drd2": {"source": 0.06, "target": 0.39, "change": 0.33}, "bbbp": {"source": 0.52, "target": 0.83, "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)c1cnc2ccccc2n1 | {
"plogp": {
"source": -21.6,
"target": -19.81,
"change": 1.79
},
"qed": {
"source": 0.34,
"target": 0.51,
"change": 0.17
},
"drd2": {
"source": 0.06,
"target": 0.39,
"change": 0.33
},
"bbbp": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"mutageni... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cnc2ccccc2n1 | drd2+plogp+qed |
mumoinstruct:train:0b90c37c1a016bd0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=[N+]([O-])c1ccccc1OCCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CC(C)(C)c1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 </SMILES> | {"source_smiles": "O=[N+]([O-])c1ccccc1OCCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1", "properties": {"plogp": {"source": 0.02, "target": 1.02, "change": 1.0}, "qed": {"source": 0.24, "target": 0.42, "change": 0.18}, "drd2": {"source": 0.26, "target": 0.5, "change": 0.24}, "bbbp": {"source": 0.76, "target": 0.69, "change":... | drd2+plogp+qed | O=[N+]([O-])c1ccccc1OCCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 | CC(C)(C)c1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | {
"plogp": {
"source": 0.02,
"target": 1.02,
"change": 1
},
"qed": {
"source": 0.24,
"target": 0.42,
"change": 0.18
},
"drd2": {
"source": 0.26,
"target": 0.5,
"change": 0.24
},
"bbbp": {
"source": 0.76,
"target": 0.69,
"change": -0.07
},
"mutagenicity":... | 0 | train | seen | CC(C)(C)c1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:95da06b27ff99320 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(C(C(=O)Nc2ccc(NS(C)(=O)=O)cc2C(=O)c2ccccc2)c2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CN1CCN(C(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(C(C(=O)Nc2ccc(NS(C)(=O)=O)cc2C(=O)c2ccccc2)c2ccccc2)CC1", "properties": {"plogp": {"source": 1.09, "target": 2.22, "change": 1.13}, "qed": {"source": 0.46, "target": 0.57, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.26, "change": 0.23}, "bbbp": {"source": 0.74, "target": 0.92, "chang... | drd2+plogp+qed | CN1CCN(C(C(=O)Nc2ccc(NS(C)(=O)=O)cc2C(=O)c2ccccc2)c2ccccc2)CC1 | CN1CCN(C(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2)CC1 | {
"plogp": {
"source": 1.09,
"target": 2.22,
"change": 1.13
},
"qed": {
"source": 0.46,
"target": 0.57,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.26,
"change": 0.23
},
"bbbp": {
"source": 0.74,
"target": 0.92,
"change": 0.18
},
"mutagenicit... | 1 | train | seen | CN1CCN(C(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:a878ad1e39e2a71b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1C(c2ccc([S+](C)[O-])cc2)CC2CCC1N2C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COC(=O)C1C(c2ccc(-c3ccsc3)cc2)CC2CCC1N2C </SMILES> | {"source_smiles": "COC(=O)C1C(c2ccc([S+](C)[O-])cc2)CC2CCC1N2C", "properties": {"plogp": {"source": -2.34, "target": 0.02, "change": 2.36}, "qed": {"source": 0.63, "target": 0.79, "change": 0.16}, "drd2": {"source": 0.08, "target": 0.38, "change": 0.3}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.04}, "mutagen... | drd2+plogp+qed | COC(=O)C1C(c2ccc([S+](C)[O-])cc2)CC2CCC1N2C | COC(=O)C1C(c2ccc(-c3ccsc3)cc2)CC2CCC1N2C | {
"plogp": {
"source": -2.34,
"target": 0.02,
"change": 2.36
},
"qed": {
"source": 0.63,
"target": 0.79,
"change": 0.16
},
"drd2": {
"source": 0.08,
"target": 0.38,
"change": 0.3
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenicit... | 5 | train | seen | COC(=O)C1C(c2ccc(-c3ccsc3)cc2)CC2CCC1N2C | drd2+plogp+qed |
mumoinstruct:train:ffd580e87f41e7b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(C(=O)COc2ccc(OCCNCC(O)COc3ccccc3)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "CN1CCN(C(=O)COc2ccc(OCCNCC(O)COc3ccccc3)cc2)CC1", "properties": {"plogp": {"source": -0.11, "target": 1.01, "change": 1.12}, "qed": {"source": 0.48, "target": 0.69, "change": 0.21}, "drd2": {"source": 0.08, "target": 0.3, "change": 0.22}, "bbbp": {"source": 0.3, "target": 0.52, "change": 0.22}, "muta... | drd2+plogp+qed | CN1CCN(C(=O)COc2ccc(OCCNCC(O)COc3ccccc3)cc2)CC1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.11,
"target": 1.01,
"change": 1.12
},
"qed": {
"source": 0.48,
"target": 0.69,
"change": 0.21
},
"drd2": {
"source": 0.08,
"target": 0.3,
"change": 0.22
},
"bbbp": {
"source": 0.3,
"target": 0.52,
"change": 0.22
},
"mutagenicity... | 1 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:09a3a3cc9c69573c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCN(C)CC5)nc(N5CCN(C)CC5)n4)CC3)cc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCN(C)CC5)nc(N5CCN(C)CC5)n4)CC3)cc21", "properties": {"plogp": {"source": -0.78, "target": 0.56, "change": 1.34}, "qed": {"source": 0.44, "target": 0.76, "change": 0.32}, "drd2": {"source": 0.05, "target": 0.5, "change": 0.45}, "bbbp": {"source": 0.15, "target... | drd2+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCN(C)CC5)nc(N5CCN(C)CC5)n4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 | {
"plogp": {
"source": -0.78,
"target": 0.56,
"change": 1.34
},
"qed": {
"source": 0.44,
"target": 0.76,
"change": 0.32
},
"drd2": {
"source": 0.05,
"target": 0.5,
"change": 0.45
},
"bbbp": {
"source": 0.15,
"target": 0.6,
"change": 0.45
},
"mutagenicity... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 | drd2+plogp+qed |
mumoinstruct:train:709a757b2dbc994d | 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> COc1ccc2c(c1)C13CCN(CC4CCC4)C(C2)C1CCC(=O)C3 </SMILES> | {"source_smiles": "CCOC(=O)C1CC2C3Cc4ccc(OC)cc4C2(CCN3CC2CCC2)CC1=O", "properties": {"plogp": {"source": -7.93, "target": -0.36, "change": 7.57}, "qed": {"source": 0.55, "target": 0.84, "change": 0.29}, "drd2": {"source": 0.02, "target": 0.28, "change": 0.26}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "m... | drd2+plogp+qed | CCOC(=O)C1CC2C3Cc4ccc(OC)cc4C2(CCN3CC2CCC2)CC1=O | COc1ccc2c(c1)C13CCN(CC4CCC4)C(C2)C1CCC(=O)C3 | {
"plogp": {
"source": -7.93,
"target": -0.36,
"change": 7.57
},
"qed": {
"source": 0.55,
"target": 0.84,
"change": 0.29
},
"drd2": {
"source": 0.02,
"target": 0.28,
"change": 0.26
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity... | 4 | train | seen | COc1ccc2c(c1)C13CCN(CC4CCC4)C(C2)C1CCC(=O)C3 | drd2+plogp+qed |
mumoinstruct:train:0d846e7fc1b008c7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4c(F)c(F)c(F)c(F)c4F)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> Nc1cccc(Cn2c3c(c4ccccc42)CC2(O)C4Cc5ccc(O)c6c5C2(CCN4CC2CC2)C3O6)c1 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4c(F)c(F)c(F)c(F)c4F)CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.9, "target": -18.34, "change": 6.56}, "qed": {"source": 0.18, "target": 0.34, "change": 0.16}, "drd2": {"source": 0.15, "target": 0.6, "change": 0.45}, "bbbp": {"source": 0.96, "targ... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4c(F)c(F)c(F)c(F)c4F)CC4(O)C(C2)N(CC2CC2)CCC314 | Nc1cccc(Cn2c3c(c4ccccc42)CC2(O)C4Cc5ccc(O)c6c5C2(CCN4CC2CC2)C3O6)c1 | {
"plogp": {
"source": -24.9,
"target": -18.34,
"change": 6.56
},
"qed": {
"source": 0.18,
"target": 0.34,
"change": 0.16
},
"drd2": {
"source": 0.15,
"target": 0.6,
"change": 0.45
},
"bbbp": {
"source": 0.96,
"target": 0.97,
"change": 0.01
},
"mutagenic... | 5 | train | seen | Nc1cccc(Cn2c3c(c4ccccc42)CC2(O)C4Cc5ccc(O)c6c5C2(CCN4CC2CC2)C3O6)c1 | drd2+plogp+qed |
mumoinstruct:train:20fb33c3e6c16c9f | 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(CCc1ccccc1)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": -19.34, "change": 2.06}, "qed": {"source": 0.29, "target": 0.6, "change": 0.31}, "drd2": {"source": 0.02, "target": 0.37, "change": 0.35}, "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(CCc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.4,
"target": -19.34,
"change": 2.06
},
"qed": {
"source": 0.29,
"target": 0.6,
"change": 0.31
},
"drd2": {
"source": 0.02,
"target": 0.37,
"change": 0.35
},
"bbbp": {
"source": 0.62,
"target": 0.79,
"change": 0.17
},
"mutagenic... | 5 | train | seen | O=C(CCc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:559d4d31667c460e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Fc1ccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1", "properties": {"plogp": {"source": 0.82, "target": 2.08, "change": 1.26}, "qed": {"source": 0.63, "target": 0.76, "change": 0.13}, "drd2": {"source": 0.42, "target": 0.85, "change": 0.43}, "bbbp": {"source": 0.85, "target": 0.98, "change": 0.13}, "mu... | drd2+plogp+qed | NS(=O)(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1 | Fc1ccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)cc1 | {
"plogp": {
"source": 0.82,
"target": 2.08,
"change": 1.26
},
"qed": {
"source": 0.63,
"target": 0.76,
"change": 0.13
},
"drd2": {
"source": 0.42,
"target": 0.85,
"change": 0.43
},
"bbbp": {
"source": 0.85,
"target": 0.98,
"change": 0.13
},
"mutagenicit... | 4 | train | seen | Fc1ccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:a2f9fc32f190b978 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-c2nnnn2C)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> COc1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1 </SMILES> | {"source_smiles": "COc1ccc(-c2nnnn2C)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": 0.05, "target": 1.07, "change": 1.02}, "qed": {"source": 0.69, "target": 0.85, "change": 0.16}, "drd2": {"source": 0.05, "target": 0.47, "change": 0.42}, "bbbp": {"source": 0.88, "target": 0.94, "change": 0.06}, "mutagenicit... | drd2+plogp+qed | COc1ccc(-c2nnnn2C)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1 | {
"plogp": {
"source": 0.05,
"target": 1.07,
"change": 1.02
},
"qed": {
"source": 0.69,
"target": 0.85,
"change": 0.16
},
"drd2": {
"source": 0.05,
"target": 0.47,
"change": 0.42
},
"bbbp": {
"source": 0.88,
"target": 0.94,
"change": 0.06
},
"mutagenicit... | 0 | train | seen | COc1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1 | drd2+plogp+qed |
mumoinstruct:train:4a7ad45c8427959e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCC1(C)N </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 </SMILES> | {"source_smiles": "CCON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCC1(C)N", "properties": {"plogp": {"source": -0.58, "target": 0.75, "change": 1.33}, "qed": {"source": 0.65, "target": 0.85, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.31, "change": 0.29}, "bbbp": {"source": 0.78, "target": 0.67, "change": -... | drd2+plogp+qed | CCON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCC1(C)N | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | {
"plogp": {
"source": -0.58,
"target": 0.75,
"change": 1.33
},
"qed": {
"source": 0.65,
"target": 0.85,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.31,
"change": 0.29
},
"bbbp": {
"source": 0.78,
"target": 0.67,
"change": -0.11
},
"mutagenici... | 2 | train | seen | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | drd2+plogp+qed |
mumoinstruct:train:a8673ba807d33bb9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCCNc1ccnc2cc(Cl)ccc12)C(=O)NCCCN1CCOCC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=C(NCCCNc1ccnc2cc(Cl)ccc12)C(=O)NCCCN1CCOCC1", "properties": {"plogp": {"source": 0.42, "target": 2.84, "change": 2.42}, "qed": {"source": 0.41, "target": 0.64, "change": 0.23}, "drd2": {"source": 0.02, "target": 0.99, "change": 0.97}, "bbbp": {"source": 0.88, "target": 0.99, "change": 0.11}, "mutag... | drd2+plogp+qed | O=C(NCCCNc1ccnc2cc(Cl)ccc12)C(=O)NCCCN1CCOCC1 | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": 0.42,
"target": 2.84,
"change": 2.42
},
"qed": {
"source": 0.41,
"target": 0.64,
"change": 0.23
},
"drd2": {
"source": 0.02,
"target": 0.99,
"change": 0.97
},
"bbbp": {
"source": 0.88,
"target": 0.99,
"change": 0.11
},
"mutagenicit... | 5 | train | seen | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | drd2+plogp+qed |
mumoinstruct:train:6354017c304388a5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.66, "target": 2.69, "change": 1.03}, "qed": {"source": 0.24, "target": 0.35, "change": 0.11}, "drd2": {"source": 0.38, "target": 0.95, "change": 0.57}, "bbbp": {"source": 0.36, "target": 0.66, "ch... | drd2+plogp+qed | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | {
"plogp": {
"source": 1.66,
"target": 2.69,
"change": 1.03
},
"qed": {
"source": 0.24,
"target": 0.35,
"change": 0.11
},
"drd2": {
"source": 0.38,
"target": 0.95,
"change": 0.57
},
"bbbp": {
"source": 0.36,
"target": 0.66,
"change": 0.3
},
"mutagenicity... | 0 | train | seen | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:02fcbe9d5437bb0a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCCN(C)CC5)c4)ccc3F)c2)CCN1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C#N)c4)ccc3F)c2)CCN1 </SMILES> | {"source_smiles": "CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCCN(C)CC5)c4)ccc3F)c2)CCN1", "properties": {"plogp": {"source": -1.91, "target": 1.6, "change": 3.51}, "qed": {"source": 0.44, "target": 0.6, "change": 0.16}, "drd2": {"source": 0.24, "target": 0.53, "change": 0.29}, "bbbp": {"source": 0.83, "target": 0.81, "chan... | drd2+plogp+qed | CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCCN(C)CC5)c4)ccc3F)c2)CCN1 | CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C#N)c4)ccc3F)c2)CCN1 | {
"plogp": {
"source": -1.91,
"target": 1.6,
"change": 3.51
},
"qed": {
"source": 0.44,
"target": 0.6,
"change": 0.16
},
"drd2": {
"source": 0.24,
"target": 0.53,
"change": 0.29
},
"bbbp": {
"source": 0.83,
"target": 0.81,
"change": -0.02
},
"mutagenicit... | 1 | train | seen | CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C#N)c4)ccc3F)c2)CCN1 | 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> CCC(=O)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": -20.36, "change": 1.04}, "qed": {"source": 0.29, "target": 0.72, "change": 0.43}, "drd2": {"source": 0.02, "target": 0.32, "change": 0.3}, "bbbp": {"source": 0.62, "target": 0.9, "... | drd2+plogp+qed | CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.4,
"target": -20.36,
"change": 1.04
},
"qed": {
"source": 0.29,
"target": 0.72,
"change": 0.43
},
"drd2": {
"source": 0.02,
"target": 0.32,
"change": 0.3
},
"bbbp": {
"source": 0.62,
"target": 0.9,
"change": 0.28
},
"mutagenici... | 4 | train | seen | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:3e87dd903bd44095 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(C[S+](C)[O-])c4ccccc43)CC2)C(C)C)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 </SMILES> | {"source_smiles": "COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(C[S+](C)[O-])c4ccccc43)CC2)C(C)C)c1", "properties": {"plogp": {"source": 0.72, "target": 1.9, "change": 1.18}, "qed": {"source": 0.37, "target": 0.55, "change": 0.18}, "drd2": {"source": 0.13, "target": 0.7, "change": 0.57}, "bbbp": {"source": 0.84, "target": 0.82, "ch... | drd2+plogp+qed | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(C[S+](C)[O-])c4ccccc43)CC2)C(C)C)c1 | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 | {
"plogp": {
"source": 0.72,
"target": 1.9,
"change": 1.18
},
"qed": {
"source": 0.37,
"target": 0.55,
"change": 0.18
},
"drd2": {
"source": 0.13,
"target": 0.7,
"change": 0.57
},
"bbbp": {
"source": 0.84,
"target": 0.82,
"change": -0.02
},
"mutagenicity... | 4 | train | seen | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 | drd2+plogp+qed |
mumoinstruct:train:29156a93e92cb46b | 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]c(=O)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": 1.05, "change": 1.49}, "qed": {"source": 0.28, "target": 0.47, "change": 0.19}, "drd2": {"source": 0.19, "target": 0.8, "change": 0.61}, "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]c(=O)c2ccccc12 | {
"plogp": {
"source": -0.44,
"target": 1.05,
"change": 1.49
},
"qed": {
"source": 0.28,
"target": 0.47,
"change": 0.19
},
"drd2": {
"source": 0.19,
"target": 0.8,
"change": 0.61
},
"bbbp": {
"source": 0.17,
"target": 0.52,
"change": 0.35
},
"mutagenicit... | 5 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 | drd2+plogp+qed |
mumoinstruct:train:c8a0fd39594e196d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=CN1CCN(C=C2N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(C)N1CCN(C=C2N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1 </SMILES> | {"source_smiles": "O=CN1CCN(C=C2N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1", "properties": {"plogp": {"source": -3.32, "target": -2.26, "change": 1.06}, "qed": {"source": 0.55, "target": 0.67, "change": 0.12}, "drd2": {"source": 0.04, "target": 0.26, "change": 0.22}, "bbbp": {"source": 0.89, "target": 0.96, "change": 0.0... | drd2+plogp+qed | O=CN1CCN(C=C2N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1 | CC(C)N1CCN(C=C2N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1 | {
"plogp": {
"source": -3.32,
"target": -2.26,
"change": 1.06
},
"qed": {
"source": 0.55,
"target": 0.67,
"change": 0.12
},
"drd2": {
"source": 0.04,
"target": 0.26,
"change": 0.22
},
"bbbp": {
"source": 0.89,
"target": 0.96,
"change": 0.07
},
"mutagenic... | 2 | train | seen | CC(C)N1CCN(C=C2N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1 | drd2+plogp+qed |
mumoinstruct:train:1818d0796b670e4f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(c1nnnn1-c1ccc(OC)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CCC(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 </SMILES> | {"source_smiles": "CCC(c1nnnn1-c1ccc(OC)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1", "properties": {"plogp": {"source": -0.4, "target": 0.71, "change": 1.11}, "qed": {"source": 0.62, "target": 0.92, "change": 0.3}, "drd2": {"source": 0.29, "target": 0.81, "change": 0.52}, "bbbp": {"source": 0.8, "target": 0.99, "change": 0.19}, ... | drd2+plogp+qed | CCC(c1nnnn1-c1ccc(OC)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 | CCC(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 | {
"plogp": {
"source": -0.4,
"target": 0.71,
"change": 1.11
},
"qed": {
"source": 0.62,
"target": 0.92,
"change": 0.3
},
"drd2": {
"source": 0.29,
"target": 0.81,
"change": 0.52
},
"bbbp": {
"source": 0.8,
"target": 0.99,
"change": 0.19
},
"mutagenicity"... | 1 | train | seen | CCC(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:c4f4ca5037acb8d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(C=C2CN3C4CCC3C(C(=O)OC)C2C4)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> COC(=O)C1C2CC3CCC1N3CC2=Cc1cc(Cl)cc(Cl)c1 </SMILES> | {"source_smiles": "COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(C=C2CN3C4CCC3C(C(=O)OC)C2C4)cc1", "properties": {"plogp": {"source": -6.23, "target": -1.07, "change": 5.16}, "qed": {"source": 0.6, "target": 0.75, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.23, "change": 0.2}, "bbbp": {"source": 0.87, "target": 0.99, "chang... | drd2+plogp+qed | COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(C=C2CN3C4CCC3C(C(=O)OC)C2C4)cc1 | COC(=O)C1C2CC3CCC1N3CC2=Cc1cc(Cl)cc(Cl)c1 | {
"plogp": {
"source": -6.23,
"target": -1.07,
"change": 5.16
},
"qed": {
"source": 0.6,
"target": 0.75,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.23,
"change": 0.2
},
"bbbp": {
"source": 0.87,
"target": 0.99,
"change": 0.12
},
"mutagenicit... | 5 | train | seen | COC(=O)C1C2CC3CCC1N3CC2=Cc1cc(Cl)cc(Cl)c1 | drd2+plogp+qed |
mumoinstruct:train:0579cb4d139f8541 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> Cc1ccccc1C(=O)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 1.26, "target": 2.52, "change": 1.26}, "qed": {"source": 0.72, "target": 0.94, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.27, "change": 0.27}, "bbbp": {"source": 0.83, "target": 0.98, "change": 0.15},... | drd2+plogp+qed | Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CCN(Cc2ccccc2)CC1 | Cc1ccccc1C(=O)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 1.26,
"target": 2.52,
"change": 1.26
},
"qed": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0.27,
"change": 0.27
},
"bbbp": {
"source": 0.83,
"target": 0.98,
"change": 0.15
},
"mutagenicity":... | 1 | train | seen | Cc1ccccc1C(=O)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:52ad5400f55b4abb | 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> CCS(=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": 2.56, "change": 8.1}, "qed": {"source": 0.29, "target": 0.52, "change": 0.23}, "drd2": {"source": 0.08, "target": 0.51, "change": 0.43}, "bbbp": {"source": 0.89, "ta... | drd2+plogp+qed | CC12CC3CC(C1)CC(CS(=O)(=O)NC(=O)c1ccc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc1)(C3)C2 | CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | {
"plogp": {
"source": -5.54,
"target": 2.56,
"change": 8.1
},
"qed": {
"source": 0.29,
"target": 0.52,
"change": 0.23
},
"drd2": {
"source": 0.08,
"target": 0.51,
"change": 0.43
},
"bbbp": {
"source": 0.89,
"target": 0.83,
"change": -0.06
},
"mutagenici... | 2 | train | seen | CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:71429b42d9ad5b2c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5cccnn45)c3n2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCCc4ccccc4)c3n2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5cccnn45)c3n2)CC1", "properties": {"plogp": {"source": 0.38, "target": 2.04, "change": 1.66}, "qed": {"source": 0.51, "target": 0.68, "change": 0.17}, "drd2": {"source": 0.05, "target": 0.32, "change": 0.27}, "bbbp": {"source": 0.9, "target": 0.97, "change": 0.07}, ... | drd2+plogp+qed | CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5cccnn45)c3n2)CC1 | CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCCc4ccccc4)c3n2)CC1 | {
"plogp": {
"source": 0.38,
"target": 2.04,
"change": 1.66
},
"qed": {
"source": 0.51,
"target": 0.68,
"change": 0.17
},
"drd2": {
"source": 0.05,
"target": 0.32,
"change": 0.27
},
"bbbp": {
"source": 0.9,
"target": 0.97,
"change": 0.07
},
"mutagenicity... | 2 | train | seen | CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCCc4ccccc4)c3n2)CC1 | drd2+plogp+qed |
mumoinstruct:train:c27117af139af983 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CC(=NO)C2O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2O </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1CC(=NO)C2O", "properties": {"plogp": {"source": -0.7, "target": 0.33, "change": 1.03}, "qed": {"source": 0.51, "target": 0.76, "change": 0.25}, "drd2": {"source": 0.07, "target": 0.3, "change": 0.23}, "bbbp": {"source": 0.65, "target": 0.6, "change": -0.05}, "mutagenicity": {... | drd2+plogp+qed | CC12CCC3c4ccc(O)cc4CCC3C1CC(=NO)C2O | CC12CCC3c4ccc(O)cc4CCC3C1CCC2O | {
"plogp": {
"source": -0.7,
"target": 0.33,
"change": 1.03
},
"qed": {
"source": 0.51,
"target": 0.76,
"change": 0.25
},
"drd2": {
"source": 0.07,
"target": 0.3,
"change": 0.23
},
"bbbp": {
"source": 0.65,
"target": 0.6,
"change": -0.05
},
"mutagenicity... | 4 | train | seen | CC12CCC3c4ccc(O)cc4CCC3C1CCC2O | drd2+plogp+qed |
mumoinstruct:train:f1178fa988a34020 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1nc(CN2CCN(C(=O)c3c[nH]c4ccccc34)CC2)c[nH]1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=C(c1c[nH]c2ccccc12)N1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "Nc1nc(CN2CCN(C(=O)c3c[nH]c4ccccc34)CC2)c[nH]1", "properties": {"plogp": {"source": 0.03, "target": 2.16, "change": 2.13}, "qed": {"source": 0.68, "target": 0.81, "change": 0.13}, "drd2": {"source": 0.04, "target": 0.4, "change": 0.36}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.04}, "mutage... | drd2+plogp+qed | Nc1nc(CN2CCN(C(=O)c3c[nH]c4ccccc34)CC2)c[nH]1 | O=C(c1c[nH]c2ccccc12)N1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.03,
"target": 2.16,
"change": 2.13
},
"qed": {
"source": 0.68,
"target": 0.81,
"change": 0.13
},
"drd2": {
"source": 0.04,
"target": 0.4,
"change": 0.36
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenicity... | 2 | train | seen | O=C(c1c[nH]c2ccccc12)N1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:3f880afb880ad243 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc2c(NCCCNc3nc(NCCCN4CCOCC4)nc(N4CCOCC4)n3)ccnc2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "Clc1ccc2c(NCCCNc3nc(NCCCN4CCOCC4)nc(N4CCOCC4)n3)ccnc2c1", "properties": {"plogp": {"source": 0.86, "target": 2.84, "change": 1.98}, "qed": {"source": 0.29, "target": 0.64, "change": 0.35}, "drd2": {"source": 0.07, "target": 0.99, "change": 0.92}, "bbbp": {"source": 0.72, "target": 0.99, "change": 0.2... | drd2+plogp+qed | Clc1ccc2c(NCCCNc3nc(NCCCN4CCOCC4)nc(N4CCOCC4)n3)ccnc2c1 | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": 0.86,
"target": 2.84,
"change": 1.98
},
"qed": {
"source": 0.29,
"target": 0.64,
"change": 0.35
},
"drd2": {
"source": 0.07,
"target": 0.99,
"change": 0.92
},
"bbbp": {
"source": 0.72,
"target": 0.99,
"change": 0.27
},
"mutagenicit... | 5 | train | seen | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | drd2+plogp+qed |
mumoinstruct:train:3674df12463cdc29 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-c2nnn(C)n2)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1ccc(F)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-c2nnn(C)n2)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": 0.01, "target": 1.14, "change": 1.13}, "qed": {"source": 0.69, "target": 0.89, "change": 0.2}, "drd2": {"source": 0.07, "target": 0.7, "change": 0.63}, "bbbp": {"source": 0.84, "target": 0.99, "change": 0.15}, "mutagenicit... | drd2+plogp+qed | COc1ccc(-c2nnn(C)n2)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(F)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.01,
"target": 1.14,
"change": 1.13
},
"qed": {
"source": 0.69,
"target": 0.89,
"change": 0.2
},
"drd2": {
"source": 0.07,
"target": 0.7,
"change": 0.63
},
"bbbp": {
"source": 0.84,
"target": 0.99,
"change": 0.15
},
"mutagenicity"... | 0 | train | seen | COc1ccc(F)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:d52a2aa33a910922 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 0.62, "change": 1.64}, "qed": {"source": 0.64, "target": 0.86, "change": 0.22}, "drd2": {"source": 0.28, "target": 0.96, "change": 0.68}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}... | drd2+plogp+qed | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": -1.02,
"target": 0.62,
"change": 1.64
},
"qed": {
"source": 0.64,
"target": 0.86,
"change": 0.22
},
"drd2": {
"source": 0.28,
"target": 0.96,
"change": 0.68
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenici... | 1 | train | seen | CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | drd2+plogp+qed |
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