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:0caaf9dc1060eb16 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[N+](C)(N)CCCN1c2ccccc2Sc2ccc(Cl)cc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CCN(CC)CCCN1c2ccccc2Sc2ccc(Cl)cc21 </SMILES> | {"source_smiles": "C[N+](C)(N)CCCN1c2ccccc2Sc2ccc(Cl)cc21", "properties": {"plogp": {"source": 1.87, "target": 3.43, "change": 1.56}, "qed": {"source": 0.51, "target": 0.66, "change": 0.15}, "drd2": {"source": 0.37, "target": 0.93, "change": 0.56}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.01}, "mutagenicity"... | drd2+plogp+qed | C[N+](C)(N)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | CCN(CC)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | {
"plogp": {
"source": 1.87,
"target": 3.43,
"change": 1.56
},
"qed": {
"source": 0.51,
"target": 0.66,
"change": 0.15
},
"drd2": {
"source": 0.37,
"target": 0.93,
"change": 0.56
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicity":... | 4 | train | seen | CCN(CC)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | drd2+plogp+qed |
mumoinstruct:train:a91da0977175c859 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1)N1CCOCC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Clc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1 </SMILES> | {"source_smiles": "O=C(COc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1)N1CCOCC1", "properties": {"plogp": {"source": 0.96, "target": 2.3, "change": 1.34}, "qed": {"source": 0.6, "target": 0.76, "change": 0.16}, "drd2": {"source": 0.16, "target": 0.85, "change": 0.69}, "bbbp": {"source": 0.93, "target": 0.99, "change": 0.06}, "mu... | drd2+plogp+qed | O=C(COc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1)N1CCOCC1 | Clc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1 | {
"plogp": {
"source": 0.96,
"target": 2.3,
"change": 1.34
},
"qed": {
"source": 0.6,
"target": 0.76,
"change": 0.16
},
"drd2": {
"source": 0.16,
"target": 0.85,
"change": 0.69
},
"bbbp": {
"source": 0.93,
"target": 0.99,
"change": 0.06
},
"mutagenicity"... | 5 | train | seen | Clc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1 | drd2+plogp+qed |
mumoinstruct:train:8c3b9267e3815542 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> ONCCCc1c[nH]c2ccc(F)cc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> CCCNCCCc1c[nH]c2ccc(F)cc12 </SMILES> | {"source_smiles": "ONCCCc1c[nH]c2ccc(F)cc12", "properties": {"plogp": {"source": 0.89, "target": 1.94, "change": 1.05}, "qed": {"source": 0.53, "target": 0.74, "change": 0.21}, "drd2": {"source": 0.16, "target": 0.83, "change": 0.67}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}, "mutagenicity": {"source": ... | drd2+plogp+qed | ONCCCc1c[nH]c2ccc(F)cc12 | CCCNCCCc1c[nH]c2ccc(F)cc12 | {
"plogp": {
"source": 0.89,
"target": 1.94,
"change": 1.05
},
"qed": {
"source": 0.53,
"target": 0.74,
"change": 0.21
},
"drd2": {
"source": 0.16,
"target": 0.83,
"change": 0.67
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicit... | 1 | train | seen | CCCNCCCc1c[nH]c2ccc(F)cc12 | drd2+plogp+qed |
mumoinstruct:train:b658b416779ca01e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)OC </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "COC(CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)OC", "properties": {"plogp": {"source": 0.24, "target": 1.68, "change": 1.44}, "qed": {"source": 0.58, "target": 0.73, "change": 0.15}, "drd2": {"source": 0.38, "target": 1.0, "change": 0.62}, "bbbp": {"source": 0.95, "target": 0.94, "change": -0.01}, "m... | drd2+plogp+qed | COC(CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)OC | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 | {
"plogp": {
"source": 0.24,
"target": 1.68,
"change": 1.44
},
"qed": {
"source": 0.58,
"target": 0.73,
"change": 0.15
},
"drd2": {
"source": 0.38,
"target": 1,
"change": 0.62
},
"bbbp": {
"source": 0.95,
"target": 0.94,
"change": -0.01
},
"mutagenicity"... | 5 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 | drd2+plogp+qed |
mumoinstruct:train:2d6dcb1ea9eb954f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CCN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "CC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1", "properties": {"plogp": {"source": -3.25, "target": -1.59, "change": 1.66}, "qed": {"source": 0.63, "target": 0.77, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.7, "change": 0.68}, "bbbp": {"source": 0.77, "target": 0.97, "change": 0.2}... | drd2+plogp+qed | CC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1 | CCN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -3.25,
"target": -1.59,
"change": 1.66
},
"qed": {
"source": 0.63,
"target": 0.77,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.7,
"change": 0.68
},
"bbbp": {
"source": 0.77,
"target": 0.97,
"change": 0.2
},
"mutagenicit... | 4 | train | seen | CCN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | 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(N4Cc5ccccc5C4)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": 0.84, "change": 4.19}, "qed": {"source": 0.56, "target": 0.8, "change": 0.24}, "drd2": {"source": 0.09, "target": 0.54, "change": 0.45}, "bbbp": {"source": 0.97, "target": 0.99, "chan... | drd2+plogp+qed | Cc1nnc2n1-c1sccc1CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2 | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5C4)CC3)CC2)ccn1 | {
"plogp": {
"source": -3.35,
"target": 0.84,
"change": 4.19
},
"qed": {
"source": 0.56,
"target": 0.8,
"change": 0.24
},
"drd2": {
"source": 0.09,
"target": 0.54,
"change": 0.45
},
"bbbp": {
"source": 0.97,
"target": 0.99,
"change": 0.02
},
"mutagenicit... | 0 | train | seen | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5C4)CC3)CC2)ccn1 | drd2+plogp+qed |
mumoinstruct:train:0840d263bf2d8bf4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> N#CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "Cn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O", "properties": {"plogp": {"source": 0.47, "target": 1.9, "change": 1.43}, "qed": {"source": 0.46, "target": 0.7, "change": 0.24}, "drd2": {"source": 0.07, "target": 0.56, "change": 0.49}, "bbbp": {"source": 0.94, "target": 0.99, "change": 0.05}, "mu... | drd2+plogp+qed | Cn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O | N#CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 0.47,
"target": 1.9,
"change": 1.43
},
"qed": {
"source": 0.46,
"target": 0.7,
"change": 0.24
},
"drd2": {
"source": 0.07,
"target": 0.56,
"change": 0.49
},
"bbbp": {
"source": 0.94,
"target": 0.99,
"change": 0.05
},
"mutagenicity"... | 5 | train | seen | N#CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:44f21f0926d9583e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.49, "target": -19.21, "change": 1.28}, "qed": {"source": 0.21, "target": 0.41, "change": 0.2}, "drd2": {"source": 0.49, "target": 0.82, "change": 0.33}, "bbbp": {"source": 0.74, "target": ... | drd2+plogp+qed | N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.49,
"target": -19.21,
"change": 1.28
},
"qed": {
"source": 0.21,
"target": 0.41,
"change": 0.2
},
"drd2": {
"source": 0.49,
"target": 0.82,
"change": 0.33
},
"bbbp": {
"source": 0.74,
"target": 0.9,
"change": 0.16
},
"mutagenic... | 4 | train | seen | O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:fc3bc6a3e01cd716 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2nc(-c4ccccc4)ncc2CC3(O)C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1ncc2c(n1)C1Oc3c(O)ccc4c3C13CCN(C)C(C4)C3(O)C2 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2nc(-c4ccccc4)ncc2CC3(O)C1C5", "properties": {"plogp": {"source": -26.6, "target": -20.83, "change": 5.77}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.32, "target": 0.77, "change": 0.45}, "bbbp": {"source": 0.94, "target": 0.95, "change": 0.0... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2nc(-c4ccccc4)ncc2CC3(O)C1C5 | Cc1ncc2c(n1)C1Oc3c(O)ccc4c3C13CCN(C)C(C4)C3(O)C2 | {
"plogp": {
"source": -26.6,
"target": -20.83,
"change": 5.77
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.32,
"target": 0.77,
"change": 0.45
},
"bbbp": {
"source": 0.94,
"target": 0.95,
"change": 0.01
},
"mutageni... | 2 | train | seen | Cc1ncc2c(n1)C1Oc3c(O)ccc4c3C13CCN(C)C(C4)C3(O)C2 | drd2+plogp+qed |
mumoinstruct:train:d3edda34639a4b5a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C)cc(-c2[nH]c3c(c2C(C)CNCCc2ccncc2)CN(C(=O)C24CC5CC(CC(C5)C2)C4)CC3)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> Cc1cc(C)cc(-c2[nH]c3c(c2C(C)CNCCc2ccncc2)CNCC3)c1 </SMILES> | {"source_smiles": "Cc1cc(C)cc(-c2[nH]c3c(c2C(C)CNCCc2ccncc2)CN(C(=O)C24CC5CC(CC(C5)C2)C4)CC3)c1", "properties": {"plogp": {"source": -5.73, "target": 1.16, "change": 6.89}, "qed": {"source": 0.31, "target": 0.53, "change": 0.22}, "drd2": {"source": 0.03, "target": 0.35, "change": 0.32}, "bbbp": {"source": 0.8, "target"... | drd2+plogp+qed | Cc1cc(C)cc(-c2[nH]c3c(c2C(C)CNCCc2ccncc2)CN(C(=O)C24CC5CC(CC(C5)C2)C4)CC3)c1 | Cc1cc(C)cc(-c2[nH]c3c(c2C(C)CNCCc2ccncc2)CNCC3)c1 | {
"plogp": {
"source": -5.73,
"target": 1.16,
"change": 6.89
},
"qed": {
"source": 0.31,
"target": 0.53,
"change": 0.22
},
"drd2": {
"source": 0.03,
"target": 0.35,
"change": 0.32
},
"bbbp": {
"source": 0.8,
"target": 0.8,
"change": 0
},
"mutagenicity": ... | 0 | train | seen | Cc1cc(C)cc(-c2[nH]c3c(c2C(C)CNCCc2ccncc2)CNCC3)c1 | drd2+plogp+qed |
mumoinstruct:train:a1f7bc648c3a02ac | 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(CC)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": 1.25, "change": 1.2}, "qed": {"source": 0.46, "target": 0.58, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.25, "change": 0.23}, "bbbp": {"source": 0.44, "target": 0.61, "chang... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.05,
"target": 1.25,
"change": 1.2
},
"qed": {
"source": 0.46,
"target": 0.58,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.25,
"change": 0.23
},
"bbbp": {
"source": 0.44,
"target": 0.61,
"change": 0.17
},
"mutagenicity... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:fa43f516b6ef2ace | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 1.6, "change": 1.02}, "qed": {"source": 0.47, "target": 0.68, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.26, "change": 0.26}, "bbbp": {"source": 0.57, "target": 0.93, "change": 0.36... | drd2+plogp+qed | COc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 | {
"plogp": {
"source": 0.58,
"target": 1.6,
"change": 1.02
},
"qed": {
"source": 0.47,
"target": 0.68,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0.26,
"change": 0.26
},
"bbbp": {
"source": 0.57,
"target": 0.93,
"change": 0.36
},
"mutagenicity": ... | 0 | train | seen | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:0e11152071ca8fe2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2[nH]1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccc(Cl)c(Cl)c4)CC3)ccc2[nH]1 </SMILES> | {"source_smiles": "CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2[nH]1", "properties": {"plogp": {"source": 2.01, "target": 3.01, "change": 1.0}, "qed": {"source": 0.23, "target": 0.36, "change": 0.13}, "drd2": {"source": 0.27, "target": 0.99, "change": 0.72}, "bbbp": {"source": 0.65, "target": 0.81, "change... | drd2+plogp+qed | CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2[nH]1 | CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccc(Cl)c(Cl)c4)CC3)ccc2[nH]1 | {
"plogp": {
"source": 2.01,
"target": 3.01,
"change": 1
},
"qed": {
"source": 0.23,
"target": 0.36,
"change": 0.13
},
"drd2": {
"source": 0.27,
"target": 0.99,
"change": 0.72
},
"bbbp": {
"source": 0.65,
"target": 0.81,
"change": 0.16
},
"mutagenicity":... | 4 | train | seen | CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccc(Cl)c(Cl)c4)CC3)ccc2[nH]1 | drd2+plogp+qed |
mumoinstruct:train:be035fc83a775530 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)c1ccc(N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC(=O)c1ccc(N2CCN(Cc3cccc(Cl)c3Cl)CC2)cc1 </SMILES> | {"source_smiles": "CC(=O)c1ccc(N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1", "properties": {"plogp": {"source": 2.01, "target": 3.01, "change": 1.0}, "qed": {"source": 0.48, "target": 0.75, "change": 0.27}, "drd2": {"source": 0.01, "target": 0.54, "change": 0.53}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}, "muta... | drd2+plogp+qed | CC(=O)c1ccc(N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1 | CC(=O)c1ccc(N2CCN(Cc3cccc(Cl)c3Cl)CC2)cc1 | {
"plogp": {
"source": 2.01,
"target": 3.01,
"change": 1
},
"qed": {
"source": 0.48,
"target": 0.75,
"change": 0.27
},
"drd2": {
"source": 0.01,
"target": 0.54,
"change": 0.53
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicity":... | 5 | train | seen | CC(=O)c1ccc(N2CCN(Cc3cccc(Cl)c3Cl)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:cd601a95b27d0dc8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1NCCC1c1c[nH]cn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a v... | <SMILES> c1ccc(CC2NCCC2c2c[nH]cn2)cc1 </SMILES> | {"source_smiles": "CCC1NCCC1c1c[nH]cn1", "properties": {"plogp": {"source": -2.26, "target": -0.74, "change": 1.52}, "qed": {"source": 0.69, "target": 0.84, "change": 0.15}, "drd2": {"source": 0.05, "target": 0.39, "change": 0.34}, "bbbp": {"source": 0.68, "target": 0.88, "change": 0.2}, "mutagenicity": {"source": 0.08... | drd2+plogp+qed | CCC1NCCC1c1c[nH]cn1 | c1ccc(CC2NCCC2c2c[nH]cn2)cc1 | {
"plogp": {
"source": -2.26,
"target": -0.74,
"change": 1.52
},
"qed": {
"source": 0.69,
"target": 0.84,
"change": 0.15
},
"drd2": {
"source": 0.05,
"target": 0.39,
"change": 0.34
},
"bbbp": {
"source": 0.68,
"target": 0.88,
"change": 0.2
},
"mutagenici... | 4 | train | seen | c1ccc(CC2NCCC2c2c[nH]cn2)cc1 | drd2+plogp+qed |
mumoinstruct:train:97e605ba35565320 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(Nc1ccc2c(c1)CCN2CCNCCO)c1cccs1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CN(C)CCCN1CCCc2cc(NC(=N)c3cccs3)ccc21 </SMILES> | {"source_smiles": "N=C(Nc1ccc2c(c1)CCN2CCNCCO)c1cccs1", "properties": {"plogp": {"source": 0.31, "target": 1.66, "change": 1.35}, "qed": {"source": 0.36, "target": 0.62, "change": 0.26}, "drd2": {"source": 0.1, "target": 0.33, "change": 0.23}, "bbbp": {"source": 0.84, "target": 0.97, "change": 0.13}, "mutagenicity": {"... | drd2+plogp+qed | N=C(Nc1ccc2c(c1)CCN2CCNCCO)c1cccs1 | CN(C)CCCN1CCCc2cc(NC(=N)c3cccs3)ccc21 | {
"plogp": {
"source": 0.31,
"target": 1.66,
"change": 1.35
},
"qed": {
"source": 0.36,
"target": 0.62,
"change": 0.26
},
"drd2": {
"source": 0.1,
"target": 0.33,
"change": 0.23
},
"bbbp": {
"source": 0.84,
"target": 0.97,
"change": 0.13
},
"mutagenicity... | 2 | train | seen | CN(C)CCCN1CCCc2cc(NC(=N)c3cccs3)ccc21 | drd2+plogp+qed |
mumoinstruct:train:ac1e61f00c161c20 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C(=O)O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalize... | <SMILES> Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C(=O)O)N2CCN(c3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C(=O)O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1", "properties": {"plogp": {"source": 1.26, "target": 2.29, "change": 1.03}, "qed": {"source": 0.18, "target": 0.32, "change": 0.14}, "drd2": {"source": 0.04, "target": 0.4, "change": 0.36}, "bbbp": {"source": 0.38, "tar... | drd2+plogp+qed | Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C(=O)O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1 | Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C(=O)O)N2CCN(c3ccccc3)CC2)cc1 | {
"plogp": {
"source": 1.26,
"target": 2.29,
"change": 1.03
},
"qed": {
"source": 0.18,
"target": 0.32,
"change": 0.14
},
"drd2": {
"source": 0.04,
"target": 0.4,
"change": 0.36
},
"bbbp": {
"source": 0.38,
"target": 0.47,
"change": 0.09
},
"mutagenicity... | 2 | train | seen | Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C(=O)O)N2CCN(c3ccccc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:feb2bc71ffe8d2bb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOCCN1C2CCC1C(c1cccs1)C(C(=O)OC)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> COC(=O)C1CC2CCC(C1c1cccs1)N2CCc1ccccc1 </SMILES> | {"source_smiles": "CCOCCN1C2CCC1C(c1cccs1)C(C(=O)OC)C2", "properties": {"plogp": {"source": -1.25, "target": -0.07, "change": 1.18}, "qed": {"source": 0.6, "target": 0.76, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.4, "change": 0.38}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {... | drd2+plogp+qed | CCOCCN1C2CCC1C(c1cccs1)C(C(=O)OC)C2 | COC(=O)C1CC2CCC(C1c1cccs1)N2CCc1ccccc1 | {
"plogp": {
"source": -1.25,
"target": -0.07,
"change": 1.18
},
"qed": {
"source": 0.6,
"target": 0.76,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.4,
"change": 0.38
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity":... | 2 | train | seen | COC(=O)C1CC2CCC(C1c1cccs1)N2CCc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:4e4dfae6723404f6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC45CC6CC(CC(N)(C6)C4)C5)c3c2)cc(Cl)c1O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCN(C)CC4)c3c2)cc(Cl)c1O </SMILES> | {"source_smiles": "COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC45CC6CC(CC(N)(C6)C4)C5)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": -6.31, "target": 2.72, "change": 9.03}, "qed": {"source": 0.33, "target": 0.48, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.35, "change": 0.31}, "bbbp": {"source": 0.66, "target": 0.9... | drd2+plogp+qed | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC45CC6CC(CC(N)(C6)C4)C5)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCN(C)CC4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": -6.31,
"target": 2.72,
"change": 9.03
},
"qed": {
"source": 0.33,
"target": 0.48,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.35,
"change": 0.31
},
"bbbp": {
"source": 0.66,
"target": 0.9,
"change": 0.24
},
"mutagenicit... | 5 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCN(C)CC4)c3c2)cc(Cl)c1O | drd2+plogp+qed |
mumoinstruct:train:6265309c20d7db2c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(COc1cccc2ncccc12)CN1CCN(C2c3ccccc3C3C(c4ccccc42)C3(Cl)Cl)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> OC(COc1cccc2ncccc12)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 </SMILES> | {"source_smiles": "OC(COc1cccc2ncccc12)CN1CCN(C2c3ccccc3C3C(c4ccccc42)C3(Cl)Cl)CC1", "properties": {"plogp": {"source": -1.91, "target": 2.01, "change": 3.92}, "qed": {"source": 0.3, "target": 0.43, "change": 0.13}, "drd2": {"source": 0.16, "target": 0.74, "change": 0.58}, "bbbp": {"source": 0.86, "target": 0.74, "chan... | drd2+plogp+qed | OC(COc1cccc2ncccc12)CN1CCN(C2c3ccccc3C3C(c4ccccc42)C3(Cl)Cl)CC1 | OC(COc1cccc2ncccc12)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 | {
"plogp": {
"source": -1.91,
"target": 2.01,
"change": 3.92
},
"qed": {
"source": 0.3,
"target": 0.43,
"change": 0.13
},
"drd2": {
"source": 0.16,
"target": 0.74,
"change": 0.58
},
"bbbp": {
"source": 0.86,
"target": 0.74,
"change": -0.12
},
"mutagenici... | 5 | train | seen | OC(COc1cccc2ncccc12)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:13ac927e0ad50331 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CCC1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "CCC1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1", "properties": {"plogp": {"source": -1.2, "target": 0.12, "change": 1.32}, "qed": {"source": 0.36, "target": 0.47, "change": 0.11}, "drd2": {"source": 0.2, "target": 0.67, "change": 0.47}, "bbbp": {"source": 0.47, "target": 0.88, "chan... | drd2+plogp+qed | CCC1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 | CCC1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": -1.2,
"target": 0.12,
"change": 1.32
},
"qed": {
"source": 0.36,
"target": 0.47,
"change": 0.11
},
"drd2": {
"source": 0.2,
"target": 0.67,
"change": 0.47
},
"bbbp": {
"source": 0.47,
"target": 0.88,
"change": 0.41
},
"mutagenicity... | 0 | train | seen | CCC1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:b02ca008ece4528c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4nc(-c5ccccc5)nc(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> Nc1cnc2c(c1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4nc(-c5ccccc5)nc(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.89, "target": -20.32, "change": 4.57}, "qed": {"source": 0.38, "target": 0.73, "change": 0.35}, "drd2": {"source": 0.41, "target": 0.97, "change": 0.56}, "bbbp": {"source": 0.87, "target": ... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4nc(-c5ccccc5)nc(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 | Nc1cnc2c(c1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -24.89,
"target": -20.32,
"change": 4.57
},
"qed": {
"source": 0.38,
"target": 0.73,
"change": 0.35
},
"drd2": {
"source": 0.41,
"target": 0.97,
"change": 0.56
},
"bbbp": {
"source": 0.87,
"target": 0.97,
"change": 0.1
},
"mutageni... | 5 | train | seen | Nc1cnc2c(c1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:ffe7f9ab2fad3174 | 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(Cc1cccs1)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": -19.78, "change": 1.62}, "qed": {"source": 0.29, "target": 0.63, "change": 0.34}, "drd2": {"source": 0.02, "target": 0.73, "change": 0.71}, "bbbp": {"source": 0.62, "target": 0.84,... | drd2+plogp+qed | CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(Cc1cccs1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.4,
"target": -19.78,
"change": 1.62
},
"qed": {
"source": 0.29,
"target": 0.63,
"change": 0.34
},
"drd2": {
"source": 0.02,
"target": 0.73,
"change": 0.71
},
"bbbp": {
"source": 0.62,
"target": 0.84,
"change": 0.22
},
"mutageni... | 2 | train | seen | O=C(Cc1cccs1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:34aa9b91cfbb08fc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1ccsc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.88, "target": 3.12, "change": 8.0}, "qed": {"source": 0.47, "target": 0.61, "change": 0.14}, "drd2": {"source": 0.12, "target": 1.0, "change": 0.88}, "bbbp": {"source": 0.93, "target": 0.97, "change... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1ccsc1 | {
"plogp": {
"source": -4.88,
"target": 3.12,
"change": 8
},
"qed": {
"source": 0.47,
"target": 0.61,
"change": 0.14
},
"drd2": {
"source": 0.12,
"target": 1,
"change": 0.88
},
"bbbp": {
"source": 0.93,
"target": 0.97,
"change": 0.04
},
"mutagenicity": {... | 1 | train | seen | O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1ccsc1 | drd2+plogp+qed |
mumoinstruct:train:cdc7a87c5da3b301 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCNN(C(=O)CO)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(C)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -5.79, "target": 0.35, "change": 6.14}, "qed": {"source": 0.6, "target": 0.76, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.28, "change": 0.28}, "bbbp": {"source": 0.18, "target": 0.55, "change": 0.37}, ... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -5.79,
"target": 0.35,
"change": 6.14
},
"qed": {
"source": 0.6,
"target": 0.76,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.28,
"change": 0.28
},
"bbbp": {
"source": 0.18,
"target": 0.55,
"change": 0.37
},
"mutagenicity":... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:056916886f64740d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(C(=O)OC(C)OC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C(C)C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CNC(C(=O)OC(C)OC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C(C)C", "properties": {"plogp": {"source": -0.42, "target": 0.9, "change": 1.32}, "qed": {"source": 0.39, "target": 0.91, "change": 0.52}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.33, "target": 0.55... | drd2+plogp+qed | CNC(C(=O)OC(C)OC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C(C)C | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.42,
"target": 0.9,
"change": 1.32
},
"qed": {
"source": 0.39,
"target": 0.91,
"change": 0.52
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.33,
"target": 0.55,
"change": 0.22
},
"mutagenicit... | 1 | train | seen | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:6a5ec6f4aa4d8156 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)C1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccccc2C1 </SMILES> | {"source_smiles": "CNC(=O)C1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C", "properties": {"plogp": {"source": -0.63, "target": 0.57, "change": 1.2}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.08, "target": 0.29, "change": 0.21}, "bbbp": {"source": 0.4, "target": 0.82, "change": 0.42}, "mutag... | drd2+plogp+qed | CNC(=O)C1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C | Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccccc2C1 | {
"plogp": {
"source": -0.63,
"target": 0.57,
"change": 1.2
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0.08,
"target": 0.29,
"change": 0.21
},
"bbbp": {
"source": 0.4,
"target": 0.82,
"change": 0.42
},
"mutagenicity... | 5 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccccc2C1 | drd2+plogp+qed |
mumoinstruct:train:898b1a4a9178d5dd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4nnn[nH]4)c4ccccc43)CC2)C(C)C)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <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(Cc4nnn[nH]4)c4ccccc43)CC2)C(C)C)c1", "properties": {"plogp": {"source": 0.62, "target": 1.9, "change": 1.28}, "qed": {"source": 0.34, "target": 0.55, "change": 0.21}, "drd2": {"source": 0.16, "target": 0.7, "change": 0.54}, "bbbp": {"source": 0.67, "target": 0.82, "cha... | drd2+plogp+qed | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4nnn[nH]4)c4ccccc43)CC2)C(C)C)c1 | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 | {
"plogp": {
"source": 0.62,
"target": 1.9,
"change": 1.28
},
"qed": {
"source": 0.34,
"target": 0.55,
"change": 0.21
},
"drd2": {
"source": 0.16,
"target": 0.7,
"change": 0.54
},
"bbbp": {
"source": 0.67,
"target": 0.82,
"change": 0.15
},
"mutagenicity"... | 4 | train | seen | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 | drd2+plogp+qed |
mumoinstruct:train:90f024a3d363665b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cccc(C23CCC(N(CCN4C=CC=CC=C4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> N#Cc1cccc(C23CCC(N(CCN4CCOCC4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1 </SMILES> | {"source_smiles": "N#Cc1cccc(C23CCC(N(CCN4C=CC=CC=C4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1", "properties": {"plogp": {"source": -1.78, "target": 1.15, "change": 2.93}, "qed": {"source": 0.48, "target": 0.61, "change": 0.13}, "drd2": {"source": 0.08, "target": 0.44, "change": 0.36}, "bbbp": {"source": 0.91, "target": 0.94, "ch... | drd2+plogp+qed | N#Cc1cccc(C23CCC(N(CCN4C=CC=CC=C4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1 | N#Cc1cccc(C23CCC(N(CCN4CCOCC4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1 | {
"plogp": {
"source": -1.78,
"target": 1.15,
"change": 2.93
},
"qed": {
"source": 0.48,
"target": 0.61,
"change": 0.13
},
"drd2": {
"source": 0.08,
"target": 0.44,
"change": 0.36
},
"bbbp": {
"source": 0.91,
"target": 0.94,
"change": 0.03
},
"mutagenici... | 2 | train | seen | N#Cc1cccc(C23CCC(N(CCN4CCOCC4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1 | drd2+plogp+qed |
mumoinstruct:train:60a8044c76bb8941 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4c(c(-c5ccccc5)cn4Cc4ccccc4)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CCCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4c(c(-c5ccccc5)cn4Cc4ccccc4)CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.6, "target": -18.45, "change": 6.15}, "qed": {"source": 0.35, "target": 0.61, "change": 0.26}, "drd2": {"source": 0.43, "target": 0.85, "change": 0.42}, "bbbp": {"source": 0.91, "target": 0.... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4c(c(-c5ccccc5)cn4Cc4ccccc4)CC4(O)C(C2)N(CC2CC2)CCC314 | CCCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -24.6,
"target": -18.45,
"change": 6.15
},
"qed": {
"source": 0.35,
"target": 0.61,
"change": 0.26
},
"drd2": {
"source": 0.43,
"target": 0.85,
"change": 0.42
},
"bbbp": {
"source": 0.91,
"target": 0.98,
"change": 0.07
},
"mutageni... | 2 | train | seen | CCCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:e197b64a1e43de8d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(CO)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "CC(C)(CO)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.15, "target": 1.01, "change": 1.16}, "qed": {"source": 0.33, "target": 0.69, "change": 0.36}, "drd2": {"source": 0.08, "target": 0.3, "change": 0.22}, "bbbp": {"source": 0.15, "target": 0.52, "change": 0.37}, "muta... | drd2+plogp+qed | CC(C)(CO)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.15,
"target": 1.01,
"change": 1.16
},
"qed": {
"source": 0.33,
"target": 0.69,
"change": 0.36
},
"drd2": {
"source": 0.08,
"target": 0.3,
"change": 0.22
},
"bbbp": {
"source": 0.15,
"target": 0.52,
"change": 0.37
},
"mutagenicit... | 4 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:893f6b8888ff3996 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C=CCNCC1COC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(C=CCN1CCC(F)(F)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 </SMILES> | {"source_smiles": "O=C(C=CCNCC1COC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1", "properties": {"plogp": {"source": 1.21, "target": 2.26, "change": 1.05}, "qed": {"source": 0.36, "target": 0.46, "change": 0.1}, "drd2": {"source": 0.03, "target": 0.25, "change": 0.22}, "bbbp": {"source": 0.89, "target": 0.96, "change": 0.07}, "mu... | drd2+plogp+qed | O=C(C=CCNCC1COC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 | O=C(C=CCN1CCC(F)(F)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 | {
"plogp": {
"source": 1.21,
"target": 2.26,
"change": 1.05
},
"qed": {
"source": 0.36,
"target": 0.46,
"change": 0.1
},
"drd2": {
"source": 0.03,
"target": 0.25,
"change": 0.22
},
"bbbp": {
"source": 0.89,
"target": 0.96,
"change": 0.07
},
"mutagenicity... | 5 | train | seen | O=C(C=CCN1CCC(F)(F)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 | drd2+plogp+qed |
mumoinstruct:train:28583b3ba56ec6b8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOCCN1C2CCC1C(c1cccs1)C(C(=O)OC)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> COC(=O)C1CC2CCC(C1c1cccs1)N2Cc1ccccc1 </SMILES> | {"source_smiles": "CCOCCN1C2CCC1C(c1cccs1)C(C(=O)OC)C2", "properties": {"plogp": {"source": -1.25, "target": -0.06, "change": 1.19}, "qed": {"source": 0.6, "target": 0.79, "change": 0.19}, "drd2": {"source": 0.02, "target": 0.23, "change": 0.21}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": ... | drd2+plogp+qed | CCOCCN1C2CCC1C(c1cccs1)C(C(=O)OC)C2 | COC(=O)C1CC2CCC(C1c1cccs1)N2Cc1ccccc1 | {
"plogp": {
"source": -1.25,
"target": -0.06,
"change": 1.19
},
"qed": {
"source": 0.6,
"target": 0.79,
"change": 0.19
},
"drd2": {
"source": 0.02,
"target": 0.23,
"change": 0.21
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity"... | 4 | train | seen | COC(=O)C1CC2CCC(C1c1cccs1)N2Cc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:5d5a61757e15523c | 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> Oc1ccc2c3c1OC1c4c(c5cccc6c5n4CC6)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -26.23, "change": 2.58}, "qed": {"source": 0.26, "target": 0.64, "change": 0.38}, "drd2": {"source": 0.04, "target": 0.87, "change": 0.83}, "bbbp": {"source": 0.... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Oc1ccc2c3c1OC1c4c(c5cccc6c5n4CC6)CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.81,
"target": -26.23,
"change": 2.58
},
"qed": {
"source": 0.26,
"target": 0.64,
"change": 0.38
},
"drd2": {
"source": 0.04,
"target": 0.87,
"change": 0.83
},
"bbbp": {
"source": 0.57,
"target": 0.98,
"change": 0.41
},
"mutagen... | 0 | train | seen | Oc1ccc2c3c1OC1c4c(c5cccc6c5n4CC6)CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:16e7279d012a30ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -25.18, "target": -19.42, "change": 5.76}, "qed": {"source": 0.35, "target": 0.47, "change": 0.12}, "drd2": {"source": 0.49, "target": 0.98, "change": 0.49}, "bbbp": {"source": 0.84, "target": 0... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -25.18,
"target": -19.42,
"change": 5.76
},
"qed": {
"source": 0.35,
"target": 0.47,
"change": 0.12
},
"drd2": {
"source": 0.49,
"target": 0.98,
"change": 0.49
},
"bbbp": {
"source": 0.84,
"target": 0.95,
"change": 0.11
},
"mutagen... | 0 | train | seen | Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:f9600fd0e952560d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.39, "change": 2.21}, "qed": {"source": 0.34, "target": 0.46, "change": 0.12}, "drd2": {"source": 0.06, "target": 0.9, "change": 0.84}, "bbbp": {"source": 0.52, "target": 0.85, "chan... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1c[nH]c2ccccc12 | {
"plogp": {
"source": -21.6,
"target": -19.39,
"change": 2.21
},
"qed": {
"source": 0.34,
"target": 0.46,
"change": 0.12
},
"drd2": {
"source": 0.06,
"target": 0.9,
"change": 0.84
},
"bbbp": {
"source": 0.52,
"target": 0.85,
"change": 0.33
},
"mutagenic... | 4 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1c[nH]c2ccccc12 | drd2+plogp+qed |
mumoinstruct:train:11cd002cfaf56f63 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ncc(N2CCNCC2)cc1OCC1CCCN1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> c1ccc2c(c1)CN(c1cncc(OCC3CCCN3)c1)C2 </SMILES> | {"source_smiles": "c1ncc(N2CCNCC2)cc1OCC1CCCN1", "properties": {"plogp": {"source": -1.04, "target": 0.55, "change": 1.59}, "qed": {"source": 0.83, "target": 0.94, "change": 0.11}, "drd2": {"source": 0.11, "target": 0.33, "change": 0.22}, "bbbp": {"source": 0.74, "target": 0.96, "change": 0.22}, "mutagenicity": {"sourc... | drd2+plogp+qed | c1ncc(N2CCNCC2)cc1OCC1CCCN1 | c1ccc2c(c1)CN(c1cncc(OCC3CCCN3)c1)C2 | {
"plogp": {
"source": -1.04,
"target": 0.55,
"change": 1.59
},
"qed": {
"source": 0.83,
"target": 0.94,
"change": 0.11
},
"drd2": {
"source": 0.11,
"target": 0.33,
"change": 0.22
},
"bbbp": {
"source": 0.74,
"target": 0.96,
"change": 0.22
},
"mutagenici... | 5 | train | seen | c1ccc2c(c1)CN(c1cncc(OCC3CCCN3)c1)C2 | drd2+plogp+qed |
mumoinstruct:train:84264b1cac249dd6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (pe... | <SMILES> Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -19.21, "change": 9.82}, "qed": {"source": 0.25, "target": 0.68, "change": 0.43}, "drd2": {"source": 0.03, "target": 0.55, "change": 0.52}, "bbbp": {"source":... | drd2+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.03,
"target": -19.21,
"change": 9.82
},
"qed": {
"source": 0.25,
"target": 0.68,
"change": 0.43
},
"drd2": {
"source": 0.03,
"target": 0.55,
"change": 0.52
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutagen... | 2 | train | seen | Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:5661134f7014edaf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCN1CCN(c2cccc(Cl)c2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> Clc1cccc(N2CCN(Cc3ccccc3)CC2)c1 </SMILES> | {"source_smiles": "C=CCN1CCN(c2cccc(Cl)c2)CC1", "properties": {"plogp": {"source": 1.71, "target": 2.84, "change": 1.13}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.95, "change": 0.95}, "bbbp": {"source": 1.0, "target": 1.0, "change": 0.0}, "mutagenicity": {"source": 0.... | drd2+plogp+qed | C=CCN1CCN(c2cccc(Cl)c2)CC1 | Clc1cccc(N2CCN(Cc3ccccc3)CC2)c1 | {
"plogp": {
"source": 1.71,
"target": 2.84,
"change": 1.13
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.95,
"change": 0.95
},
"bbbp": {
"source": 1,
"target": 1,
"change": 0
},
"mutagenicity": {
"s... | 1 | train | seen | Clc1cccc(N2CCN(Cc3ccccc3)CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:55d196c34ba7ac08 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4n[nH]c(=O)[nH]4)c4ccccc43)CC2)C(C)C)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) ... | <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(Cc4n[nH]c(=O)[nH]4)c4ccccc43)CC2)C(C)C)c1", "properties": {"plogp": {"source": 0.5, "target": 1.9, "change": 1.4}, "qed": {"source": 0.32, "target": 0.55, "change": 0.23}, "drd2": {"source": 0.2, "target": 0.7, "change": 0.5}, "bbbp": {"source": 0.52, "target": 0.82, "... | drd2+plogp+qed | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4n[nH]c(=O)[nH]4)c4ccccc43)CC2)C(C)C)c1 | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 | {
"plogp": {
"source": 0.5,
"target": 1.9,
"change": 1.4
},
"qed": {
"source": 0.32,
"target": 0.55,
"change": 0.23
},
"drd2": {
"source": 0.2,
"target": 0.7,
"change": 0.5
},
"bbbp": {
"source": 0.52,
"target": 0.82,
"change": 0.3
},
"mutagenicity": {
... | 4 | train | seen | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 | drd2+plogp+qed |
mumoinstruct:train:7f5892a6f573b9eb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5-c5ccccc5C4)CC3)CC2)ccn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)CC2)ccn1 </SMILES> | {"source_smiles": "Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5-c5ccccc5C4)CC3)CC2)ccn1", "properties": {"plogp": {"source": -1.58, "target": 0.89, "change": 2.47}, "qed": {"source": 0.55, "target": 0.77, "change": 0.22}, "drd2": {"source": 0.25, "target": 0.65, "change": 0.4}, "bbbp": {"source": 0.98, "target": 0.99, "chang... | drd2+plogp+qed | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5-c5ccccc5C4)CC3)CC2)ccn1 | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)CC2)ccn1 | {
"plogp": {
"source": -1.58,
"target": 0.89,
"change": 2.47
},
"qed": {
"source": 0.55,
"target": 0.77,
"change": 0.22
},
"drd2": {
"source": 0.25,
"target": 0.65,
"change": 0.4
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicit... | 4 | train | seen | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)CC2)ccn1 | drd2+plogp+qed |
mumoinstruct:train:b4a43f41552b1fcc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1", "properties": {"plogp": {"source": -4.13, "target": -2.35, "change": 1.78}, "qed": {"source": 0.62, "target": 0.81, "change": 0.19}, "drd2": {"source": 0.12, "target": 0.73, "change": 0.61}, "bbbp": {"source": 0.76, "target": 0.99, "cha... | drd2+plogp+qed | NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 | CCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -4.13,
"target": -2.35,
"change": 1.78
},
"qed": {
"source": 0.62,
"target": 0.81,
"change": 0.19
},
"drd2": {
"source": 0.12,
"target": 0.73,
"change": 0.61
},
"bbbp": {
"source": 0.76,
"target": 0.99,
"change": 0.23
},
"mutagenic... | 4 | train | seen | CCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | drd2+plogp+qed |
mumoinstruct:train:3a13cac9c522107c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(CC)(C(=O)NC1CC2CC(c3cccc(O)c3)(C1)C(C)CN2CCCc1ccccc1)c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> CC1CN(CCCc2ccccc2)C2CC(NCC3CC3)CC1(c1cccc(O)c1)C2 </SMILES> | {"source_smiles": "CCC(CC)(C(=O)NC1CC2CC(c3cccc(O)c3)(C1)C(C)CN2CCCc1ccccc1)c1ccccc1", "properties": {"plogp": {"source": -5.64, "target": 0.39, "change": 6.03}, "qed": {"source": 0.29, "target": 0.62, "change": 0.33}, "drd2": {"source": 0.08, "target": 0.75, "change": 0.67}, "bbbp": {"source": 0.86, "target": 0.97, "c... | drd2+plogp+qed | CCC(CC)(C(=O)NC1CC2CC(c3cccc(O)c3)(C1)C(C)CN2CCCc1ccccc1)c1ccccc1 | CC1CN(CCCc2ccccc2)C2CC(NCC3CC3)CC1(c1cccc(O)c1)C2 | {
"plogp": {
"source": -5.64,
"target": 0.39,
"change": 6.03
},
"qed": {
"source": 0.29,
"target": 0.62,
"change": 0.33
},
"drd2": {
"source": 0.08,
"target": 0.75,
"change": 0.67
},
"bbbp": {
"source": 0.86,
"target": 0.97,
"change": 0.11
},
"mutagenici... | 2 | train | seen | CC1CN(CCCc2ccccc2)C2CC(NCC3CC3)CC1(c1cccc(O)c1)C2 | drd2+plogp+qed |
mumoinstruct:train:cc6167cec1f8ad0d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)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(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)NO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.12, "target": 0.28, "change": 1.4}, "qed": {"source": 0.51, "target": 0.71, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.48, "change": 0.48}, "bbbp": {"source": 0.5, "target": 0.68, "change": 0.18}, "mu... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)NO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.12,
"target": 0.28,
"change": 1.4
},
"qed": {
"source": 0.51,
"target": 0.71,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0.48,
"change": 0.48
},
"bbbp": {
"source": 0.5,
"target": 0.68,
"change": 0.18
},
"mutagenicity": {... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:e3605da0ad948b67 | 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(Cc4oc(CO)cc(=O)c4O)CC3)cc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)cc21", "properties": {"plogp": {"source": -0.39, "target": 1.67, "change": 2.06}, "qed": {"source": 0.48, "target": 0.7, "change": 0.22}, "drd2": {"source": 0.04, "target": 0.68, "change": 0.64}, "bbbp": {"source": 0.11, "target": 0.56, "change... | drd2+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": -0.39,
"target": 1.67,
"change": 2.06
},
"qed": {
"source": 0.48,
"target": 0.7,
"change": 0.22
},
"drd2": {
"source": 0.04,
"target": 0.68,
"change": 0.64
},
"bbbp": {
"source": 0.11,
"target": 0.56,
"change": 0.45
},
"mutagenicit... | 4 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | drd2+plogp+qed |
mumoinstruct:train:9e991b25159eb969 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient ... | <SMILES> Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -18.58, "change": 10.6}, "qed": {"source": 0.16, "target": 0.55, "change": 0.39}, "drd2": {"source": 0.03, "target": 0.93, "change": 0.9}, "bbbp": {"source... | drd2+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.18,
"target": -18.58,
"change": 10.6
},
"qed": {
"source": 0.16,
"target": 0.55,
"change": 0.39
},
"drd2": {
"source": 0.03,
"target": 0.93,
"change": 0.9
},
"bbbp": {
"source": 0.3,
"target": 0.94,
"change": 0.64
},
"mutagenic... | 4 | train | seen | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:523c653d558e93a0 | 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(CCN2C)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2CCF)CC3(O)C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5", "properties": {"plogp": {"source": -28.97, "target": -26.42, "change": 2.55}, "qed": {"source": 0.27, "target": 0.67, "change": 0.4}, "drd2": {"source": 0.04, "target": 0.89, "change": 0.85}, "bbbp": {"source": 0.55, "... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 | CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2CCF)CC3(O)C1C5 | {
"plogp": {
"source": -28.97,
"target": -26.42,
"change": 2.55
},
"qed": {
"source": 0.27,
"target": 0.67,
"change": 0.4
},
"drd2": {
"source": 0.04,
"target": 0.89,
"change": 0.85
},
"bbbp": {
"source": 0.55,
"target": 0.98,
"change": 0.43
},
"mutageni... | 4 | train | seen | CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2CCF)CC3(O)C1C5 | drd2+plogp+qed |
mumoinstruct:train:1fdece8a33c83c33 | 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(Cc1ccccc1)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": -19.6, "change": 1.8}, "qed": {"source": 0.29, "target": 0.64, "change": 0.35}, "drd2": {"source": 0.02, "target": 0.4, "change": 0.38}, "bbbp": {"source": 0.62, "target": 0.8, "ch... | drd2+plogp+qed | CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(Cc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.4,
"target": -19.6,
"change": 1.8
},
"qed": {
"source": 0.29,
"target": 0.64,
"change": 0.35
},
"drd2": {
"source": 0.02,
"target": 0.4,
"change": 0.38
},
"bbbp": {
"source": 0.62,
"target": 0.8,
"change": 0.18
},
"mutagenicity... | 1 | train | seen | O=C(Cc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:385af6486873b160 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccs5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 2.0, "target": 3.41, "change": 1.41}, "qed": {"source": 0.31, "target": 0.44, "change": 0.13}, "drd2": {"source": 0.23, "target": 0.78, "change": 0.55}, "bbbp": {"source": 0.52, "target":... | drd2+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccs5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 2,
"target": 3.41,
"change": 1.41
},
"qed": {
"source": 0.31,
"target": 0.44,
"change": 0.13
},
"drd2": {
"source": 0.23,
"target": 0.78,
"change": 0.55
},
"bbbp": {
"source": 0.52,
"target": 0.92,
"change": 0.4
},
"mutagenicity": ... | 4 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccs5)CC4)cccc3[nH]2)cc1 | drd2+plogp+qed |
mumoinstruct:train:84264b1cac249dd6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (pe... | <SMILES> Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -18.58, "change": 10.45}, "qed": {"source": 0.25, "target": 0.55, "change": 0.3}, "drd2": {"source": 0.03, "target": 0.93, "change": 0.9}, "bbbp": {"source": ... | drd2+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.03,
"target": -18.58,
"change": 10.45
},
"qed": {
"source": 0.25,
"target": 0.55,
"change": 0.3
},
"drd2": {
"source": 0.03,
"target": 0.93,
"change": 0.9
},
"bbbp": {
"source": 0.62,
"target": 0.94,
"change": 0.32
},
"mutageni... | 2 | train | seen | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:7f5892a6f573b9eb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5-c5ccccc5C4)CC3)CC2)ccn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccc(F)cc5C4)CC3)CC2)ccn1 </SMILES> | {"source_smiles": "Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5-c5ccccc5C4)CC3)CC2)ccn1", "properties": {"plogp": {"source": -1.58, "target": 0.83, "change": 2.41}, "qed": {"source": 0.55, "target": 0.77, "change": 0.22}, "drd2": {"source": 0.25, "target": 0.59, "change": 0.34}, "bbbp": {"source": 0.98, "target": 0.99, "chan... | drd2+plogp+qed | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5-c5ccccc5C4)CC3)CC2)ccn1 | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccc(F)cc5C4)CC3)CC2)ccn1 | {
"plogp": {
"source": -1.58,
"target": 0.83,
"change": 2.41
},
"qed": {
"source": 0.55,
"target": 0.77,
"change": 0.22
},
"drd2": {
"source": 0.25,
"target": 0.59,
"change": 0.34
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenici... | 4 | train | seen | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccc(F)cc5C4)CC3)CC2)ccn1 | drd2+plogp+qed |
mumoinstruct:train:f5390c5084e5df9e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1 </SMILES> | {"source_smiles": "CS(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2", "properties": {"plogp": {"source": -0.8, "target": 0.2, "change": 1.0}, "qed": {"source": 0.55, "target": 0.67, "change": 0.12}, "drd2": {"source": 0.06, "target": 0.59, "change": 0.53}, "bbbp": {"source": 0.84, "target": 0.94, "cha... | drd2+plogp+qed | CS(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 | O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1 | {
"plogp": {
"source": -0.8,
"target": 0.2,
"change": 1
},
"qed": {
"source": 0.55,
"target": 0.67,
"change": 0.12
},
"drd2": {
"source": 0.06,
"target": 0.59,
"change": 0.53
},
"bbbp": {
"source": 0.84,
"target": 0.94,
"change": 0.1
},
"mutagenicity": {... | 1 | train | seen | O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1 | drd2+plogp+qed |
mumoinstruct:train:75f1d54b5ecafe56 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC1CCc2n[nH]cc2C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a v... | <SMILES> c1ccc(CCNC2CCc3n[nH]cc3C2)cc1 </SMILES> | {"source_smiles": "CCNC1CCc2n[nH]cc2C1", "properties": {"plogp": {"source": -1.71, "target": -0.05, "change": 1.66}, "qed": {"source": 0.68, "target": 0.86, "change": 0.18}, "drd2": {"source": 0.19, "target": 0.9, "change": 0.71}, "bbbp": {"source": 0.88, "target": 0.96, "change": 0.08}, "mutagenicity": {"source": 0.14... | drd2+plogp+qed | CCNC1CCc2n[nH]cc2C1 | c1ccc(CCNC2CCc3n[nH]cc3C2)cc1 | {
"plogp": {
"source": -1.71,
"target": -0.05,
"change": 1.66
},
"qed": {
"source": 0.68,
"target": 0.86,
"change": 0.18
},
"drd2": {
"source": 0.19,
"target": 0.9,
"change": 0.71
},
"bbbp": {
"source": 0.88,
"target": 0.96,
"change": 0.08
},
"mutagenici... | 0 | train | seen | c1ccc(CCNC2CCc3n[nH]cc3C2)cc1 | drd2+plogp+qed |
mumoinstruct:train:9d14bf74939aa527 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(CC(=O)NC2CCC(CCN3CCN(c4cccc5c4OCO5)CC3)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(C)C(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 </SMILES> | {"source_smiles": "CN1CCN(CC(=O)NC2CCC(CCN3CCN(c4cccc5c4OCO5)CC3)CC2)CC1", "properties": {"plogp": {"source": 0.37, "target": 1.47, "change": 1.1}, "qed": {"source": 0.65, "target": 0.79, "change": 0.14}, "drd2": {"source": 0.29, "target": 0.87, "change": 0.58}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01},... | drd2+plogp+qed | CN1CCN(CC(=O)NC2CCC(CCN3CCN(c4cccc5c4OCO5)CC3)CC2)CC1 | CC(C)C(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | {
"plogp": {
"source": 0.37,
"target": 1.47,
"change": 1.1
},
"qed": {
"source": 0.65,
"target": 0.79,
"change": 0.14
},
"drd2": {
"source": 0.29,
"target": 0.87,
"change": 0.58
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicity... | 4 | train | seen | CC(C)C(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | 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> CCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5 </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": -25.93, "change": 2.06}, "qed": {"source": 0.29, "target": 0.61, "change": 0.32}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"sou... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | CCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5 | {
"plogp": {
"source": -27.99,
"target": -25.93,
"change": 2.06
},
"qed": {
"source": 0.29,
"target": 0.61,
"change": 0.32
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutagen... | 2 | train | seen | CCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5 | drd2+plogp+qed |
mumoinstruct:train:c94f0d7f4645647f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1OC2(CCN(C)CC2)CC1=NNC(N)=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> CC1OC2(CCN(C)CC2)CC1=NNC(=O)c1ccccc1 </SMILES> | {"source_smiles": "CC1OC2(CCN(C)CC2)CC1=NNC(N)=O", "properties": {"plogp": {"source": -2.51, "target": -0.66, "change": 1.85}, "qed": {"source": 0.65, "target": 0.85, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.25, "change": 0.23}, "bbbp": {"source": 0.98, "target": 0.98, "change": 0.0}, "mutagenicity": {"sour... | drd2+plogp+qed | CC1OC2(CCN(C)CC2)CC1=NNC(N)=O | CC1OC2(CCN(C)CC2)CC1=NNC(=O)c1ccccc1 | {
"plogp": {
"source": -2.51,
"target": -0.66,
"change": 1.85
},
"qed": {
"source": 0.65,
"target": 0.85,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.25,
"change": 0.23
},
"bbbp": {
"source": 0.98,
"target": 0.98,
"change": 0
},
"mutagenicity"... | 5 | train | seen | CC1OC2(CCN(C)CC2)CC1=NNC(=O)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:73dacf498ce942bf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> O=C(Cc1c(F)cccc1Cl)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 2.51, "change": 2.31}, "qed": {"source": 0.42, "target": 0.88, "change": 0.46}, "drd2": {"source": 0.01, "target": 0.37, "change": 0.36}, "bbbp": {"source": 0.92, "target": 0.99, "change": 0.07}, "mutagenicity": {"s... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | O=C(Cc1c(F)cccc1Cl)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 2.51,
"change": 2.31
},
"qed": {
"source": 0.42,
"target": 0.88,
"change": 0.46
},
"drd2": {
"source": 0.01,
"target": 0.37,
"change": 0.36
},
"bbbp": {
"source": 0.92,
"target": 0.99,
"change": 0.07
},
"mutagenicity... | 4 | train | seen | O=C(Cc1c(F)cccc1Cl)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:f09189c67bc808f6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C1CCCO1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.7, "target": 1.87, "change": 6.57}, "qed": {"source": 0.48, "target": 0.72, "change": 0.24}, "drd2": {"source": 0.04, "target": 0.68, "change": 0.64}, "bbbp": {"source": 0.94, "target": 0.98, "change... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C1CCCO1 | {
"plogp": {
"source": -4.7,
"target": 1.87,
"change": 6.57
},
"qed": {
"source": 0.48,
"target": 0.72,
"change": 0.24
},
"drd2": {
"source": 0.04,
"target": 0.68,
"change": 0.64
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenicit... | 0 | train | seen | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C1CCCO1 | 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(CCc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.34, "change": 2.26}, "qed": {"source": 0.34, "target": 0.6, "change": 0.26}, "drd2": {"source": 0.06, "target": 0.37, "change": 0.31}, "bbbp": {"source": 0.52, "target": 0.79, "chan... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(CCc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -19.34,
"change": 2.26
},
"qed": {
"source": 0.34,
"target": 0.6,
"change": 0.26
},
"drd2": {
"source": 0.06,
"target": 0.37,
"change": 0.31
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenic... | 1 | train | seen | O=C(CCc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:24e57c98e050ce7e | 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(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CCc1ncnc(-c2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.32, "target": 0.85, "change": 1.17}, "qed": {"source": 0.47, "target": 0.58, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.42, "change": 0.4}, "bbbp": {"source": 0.49, "target": 0.63, "chang... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.32,
"target": 0.85,
"change": 1.17
},
"qed": {
"source": 0.47,
"target": 0.58,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.42,
"change": 0.4
},
"bbbp": {
"source": 0.49,
"target": 0.63,
"change": 0.14
},
"mutagenicit... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:0840d263bf2d8bf4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CN(C)CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "Cn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O", "properties": {"plogp": {"source": 0.47, "target": 2.02, "change": 1.55}, "qed": {"source": 0.46, "target": 0.66, "change": 0.2}, "drd2": {"source": 0.07, "target": 0.74, "change": 0.67}, "bbbp": {"source": 0.94, "target": 0.99, "change": 0.05}, "m... | drd2+plogp+qed | Cn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O | CN(C)CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 0.47,
"target": 2.02,
"change": 1.55
},
"qed": {
"source": 0.46,
"target": 0.66,
"change": 0.2
},
"drd2": {
"source": 0.07,
"target": 0.74,
"change": 0.67
},
"bbbp": {
"source": 0.94,
"target": 0.99,
"change": 0.05
},
"mutagenicity... | 5 | train | seen | CN(C)CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:d53eafde02638268 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC12CCN(C)CC1Oc1c(O)cccc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CN1CCC2(CCc3ccccc3)c3cccc(O)c3OC2C1 </SMILES> | {"source_smiles": "CCC12CCN(C)CC1Oc1c(O)cccc12", "properties": {"plogp": {"source": -0.84, "target": 0.39, "change": 1.23}, "qed": {"source": 0.81, "target": 0.94, "change": 0.13}, "drd2": {"source": 0.41, "target": 0.86, "change": 0.45}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"source... | drd2+plogp+qed | CCC12CCN(C)CC1Oc1c(O)cccc12 | CN1CCC2(CCc3ccccc3)c3cccc(O)c3OC2C1 | {
"plogp": {
"source": -0.84,
"target": 0.39,
"change": 1.23
},
"qed": {
"source": 0.81,
"target": 0.94,
"change": 0.13
},
"drd2": {
"source": 0.41,
"target": 0.86,
"change": 0.45
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity"... | 4 | train | seen | CN1CCC2(CCc3ccccc3)c3cccc(O)c3OC2C1 | drd2+plogp+qed |
mumoinstruct:train:18b429a4e1748cf0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]nc2c3c(cccc13)N=C(CN1CCCN(S(=O)(=O)c3ccccc3)CC1)N2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> O=c1[nH]nc2c3c(cccc13)N=C(CN1CCC(c3ccccc3)CC1)N2 </SMILES> | {"source_smiles": "O=c1[nH]nc2c3c(cccc13)N=C(CN1CCCN(S(=O)(=O)c3ccccc3)CC1)N2", "properties": {"plogp": {"source": -21.03, "target": -19.97, "change": 1.06}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.13, "target": 0.84, "change": 0.71}, "bbbp": {"source": 0.8, "target": 0.98, "change... | drd2+plogp+qed | O=c1[nH]nc2c3c(cccc13)N=C(CN1CCCN(S(=O)(=O)c3ccccc3)CC1)N2 | O=c1[nH]nc2c3c(cccc13)N=C(CN1CCC(c3ccccc3)CC1)N2 | {
"plogp": {
"source": -21.03,
"target": -19.97,
"change": 1.06
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.13,
"target": 0.84,
"change": 0.71
},
"bbbp": {
"source": 0.8,
"target": 0.98,
"change": 0.18
},
"mutageni... | 5 | train | seen | O=c1[nH]nc2c3c(cccc13)N=C(CN1CCC(c3ccccc3)CC1)N2 | drd2+plogp+qed |
mumoinstruct:train:5983dcbce88e9033 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1=C(CC(=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])c2cc(F)ccc2C1=Cc1ccc([S+](C)[O-])cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coef... | <SMILES> CNCC(=O)CC1=C(C)C(=Cc2ccc([S+](C)[O-])cc2)c2ccc(F)cc21 </SMILES> | {"source_smiles": "CC1=C(CC(=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])c2cc(F)ccc2C1=Cc1ccc([S+](C)[O-])cc1", "properties": {"plogp": {"source": -0.74, "target": 0.48, "change": 1.22}, "qed": {"source": 0.12, "target": 0.77, "change": 0.65}, "drd2": {"source": 0.02, "target": 0.28, "change": 0.26}, "bbbp": {"... | drd2+plogp+qed | CC1=C(CC(=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])c2cc(F)ccc2C1=Cc1ccc([S+](C)[O-])cc1 | CNCC(=O)CC1=C(C)C(=Cc2ccc([S+](C)[O-])cc2)c2ccc(F)cc21 | {
"plogp": {
"source": -0.74,
"target": 0.48,
"change": 1.22
},
"qed": {
"source": 0.12,
"target": 0.77,
"change": 0.65
},
"drd2": {
"source": 0.02,
"target": 0.28,
"change": 0.26
},
"bbbp": {
"source": 0.86,
"target": 0.94,
"change": 0.08
},
"mutagenici... | 5 | train | seen | CNCC(=O)CC1=C(C)C(=Cc2ccc([S+](C)[O-])cc2)c2ccc(F)cc21 | drd2+plogp+qed |
mumoinstruct:train:81d8bf06a4014929 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 </SMILES> | {"source_smiles": "NS(=O)(=O)NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21", "properties": {"plogp": {"source": -0.09, "target": 0.97, "change": 1.06}, "qed": {"source": 0.8, "target": 0.95, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.48, "change": 0.47}, "bbbp": {"source": 0.86, "target": 0.93, "change": 0.07}, "mu... | drd2+plogp+qed | NS(=O)(=O)NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 | NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 | {
"plogp": {
"source": -0.09,
"target": 0.97,
"change": 1.06
},
"qed": {
"source": 0.8,
"target": 0.95,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.48,
"change": 0.47
},
"bbbp": {
"source": 0.86,
"target": 0.93,
"change": 0.07
},
"mutagenicit... | 2 | train | seen | NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 | drd2+plogp+qed |
mumoinstruct:train:15ca2b2f97ad5bd5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCCO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCCO", "properties": {"plogp": {"source": -0.23, "target": 1.39, "change": 1.62}, "qed": {"source": 0.32, "target": 0.7, "change": 0.38}, "drd2": {"source": 0.13, "target": 0.85, "change": 0.72}, "bbbp": {"source": 0.25, "target": 0.54, "change": 0.29}, "mutagenic... | drd2+plogp+qed | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCCO | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.23,
"target": 1.39,
"change": 1.62
},
"qed": {
"source": 0.32,
"target": 0.7,
"change": 0.38
},
"drd2": {
"source": 0.13,
"target": 0.85,
"change": 0.72
},
"bbbp": {
"source": 0.25,
"target": 0.54,
"change": 0.29
},
"mutagenicit... | 4 | train | seen | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:2a483f67faac8290 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penal... | <SMILES> Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -18.64, "change": 10.17}, "qed": {"source": 0.26, "target": 0.53, "change": 0.27}, "drd2": {"source": 0.04, "target": 0.8, "change": 0.76}, "bbbp": {"source": 0.... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -28.81,
"target": -18.64,
"change": 10.17
},
"qed": {
"source": 0.26,
"target": 0.53,
"change": 0.27
},
"drd2": {
"source": 0.04,
"target": 0.8,
"change": 0.76
},
"bbbp": {
"source": 0.57,
"target": 0.93,
"change": 0.36
},
"mutagen... | 1 | train | seen | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:10b7618495d397e7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1", "properties": {"plogp": {"source": -0.06, "target": 1.58, "change": 1.64}, "qed": {"source": 0.5, "target": 0.71, "change": 0.21}, "drd2": {"source": 0.03, "target": 0.64, "change": 0.61}, "bbbp": {"source": 0.18, "target": 0.27, "chan... | drd2+plogp+qed | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1 | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": -0.06,
"target": 1.58,
"change": 1.64
},
"qed": {
"source": 0.5,
"target": 0.71,
"change": 0.21
},
"drd2": {
"source": 0.03,
"target": 0.64,
"change": 0.61
},
"bbbp": {
"source": 0.18,
"target": 0.27,
"change": 0.09
},
"mutagenicit... | 5 | train | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(Cl)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:fbf6833fcbe9b7a2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2ncnn2)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2ncnn2)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": -0.35, "target": 1.53, "change": 1.88}, "qed": {"source": 0.7, "target": 0.83, "change": 0.13}, "drd2": {"source": 0.04, "target": 0.7, "change": 0.66}, "bbbp": {"source": 0.89, "target": 0.97, "change": 0.08}, "mutagenicity"... | drd2+plogp+qed | COc1ccc(-n2ncnn2)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": -0.35,
"target": 1.53,
"change": 1.88
},
"qed": {
"source": 0.7,
"target": 0.83,
"change": 0.13
},
"drd2": {
"source": 0.04,
"target": 0.7,
"change": 0.66
},
"bbbp": {
"source": 0.89,
"target": 0.97,
"change": 0.08
},
"mutagenicity... | 4 | train | seen | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:610d9e7eaef45787 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCc1ccc(O)c2c1CC(=O)N2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> CCCN(CCC)CCc1ccc(O)c2c1CC(=O)N2 </SMILES> | {"source_smiles": "NCCc1ccc(O)c2c1CC(=O)N2", "properties": {"plogp": {"source": -0.81, "target": 0.73, "change": 1.54}, "qed": {"source": 0.59, "target": 0.75, "change": 0.16}, "drd2": {"source": 0.21, "target": 0.97, "change": 0.76}, "bbbp": {"source": 0.71, "target": 0.96, "change": 0.25}, "mutagenicity": {"source": ... | drd2+plogp+qed | NCCc1ccc(O)c2c1CC(=O)N2 | CCCN(CCC)CCc1ccc(O)c2c1CC(=O)N2 | {
"plogp": {
"source": -0.81,
"target": 0.73,
"change": 1.54
},
"qed": {
"source": 0.59,
"target": 0.75,
"change": 0.16
},
"drd2": {
"source": 0.21,
"target": 0.97,
"change": 0.76
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenici... | 0 | train | seen | CCCN(CCC)CCc1ccc(O)c2c1CC(=O)N2 | drd2+plogp+qed |
mumoinstruct:train:99c386738e5f3105 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)OC </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "COC(CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)OC", "properties": {"plogp": {"source": 0.52, "target": 2.04, "change": 1.52}, "qed": {"source": 0.54, "target": 0.69, "change": 0.15}, "drd2": {"source": 0.27, "target": 1.0, "change": 0.73}, "bbbp": {"source": 0.95, "target": 0.93, "change": -0.02}, "... | drd2+plogp+qed | COC(CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)OC | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.52,
"target": 2.04,
"change": 1.52
},
"qed": {
"source": 0.54,
"target": 0.69,
"change": 0.15
},
"drd2": {
"source": 0.27,
"target": 1,
"change": 0.73
},
"bbbp": {
"source": 0.95,
"target": 0.93,
"change": -0.02
},
"mutagenicity"... | 0 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1 | drd2+plogp+qed |
mumoinstruct:train:73dacf498ce942bf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> O=C(Cc1ccc(F)cc1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 2.27, "change": 2.07}, "qed": {"source": 0.42, "target": 0.92, "change": 0.5}, "drd2": {"source": 0.01, "target": 0.62, "change": 0.61}, "bbbp": {"source": 0.92, "target": 0.99, "change": 0.07}, "mutagenicity": {"so... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | O=C(Cc1ccc(F)cc1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 2.27,
"change": 2.07
},
"qed": {
"source": 0.42,
"target": 0.92,
"change": 0.5
},
"drd2": {
"source": 0.01,
"target": 0.62,
"change": 0.61
},
"bbbp": {
"source": 0.92,
"target": 0.99,
"change": 0.07
},
"mutagenicity"... | 4 | train | seen | O=C(Cc1ccc(F)cc1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:34d68c0f5660a8d0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cc[n+]([O-])cc1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> O=C(Cc1ccccc1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "O=C(Nc1cc[n+]([O-])cc1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1", "properties": {"plogp": {"source": -2.85, "target": -1.68, "change": 1.17}, "qed": {"source": 0.48, "target": 0.62, "change": 0.14}, "drd2": {"source": 0.13, "target": 0.4, "change": 0.27}, "bbbp": {"source": 0.87, "target": 0.97, "change":... | drd2+plogp+qed | O=C(Nc1cc[n+]([O-])cc1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | O=C(Cc1ccccc1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -2.85,
"target": -1.68,
"change": 1.17
},
"qed": {
"source": 0.48,
"target": 0.62,
"change": 0.14
},
"drd2": {
"source": 0.13,
"target": 0.4,
"change": 0.27
},
"bbbp": {
"source": 0.87,
"target": 0.97,
"change": 0.1
},
"mutagenicit... | 5 | train | seen | O=C(Cc1ccccc1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | drd2+plogp+qed |
mumoinstruct:train:a55c0a5a1881bd6a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nnnc2C)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> COc1ccc(C(C)(C)C)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nnnc2C)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": 0.11, "target": 1.79, "change": 1.68}, "qed": {"source": 0.69, "target": 0.83, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.38, "change": 0.36}, "bbbp": {"source": 0.86, "target": 0.94, "change": 0.08}, "mutagenicit... | drd2+plogp+qed | COc1ccc(-n2nnnc2C)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(C(C)(C)C)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.11,
"target": 1.79,
"change": 1.68
},
"qed": {
"source": 0.69,
"target": 0.83,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.38,
"change": 0.36
},
"bbbp": {
"source": 0.86,
"target": 0.94,
"change": 0.08
},
"mutagenicit... | 5 | train | seen | COc1ccc(C(C)(C)C)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:7408b94e6ee0c2a9 | 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(CO)C(=O)O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(=O)O", "properties": {"plogp": {"source": -1.79, "target": 0.32, "change": 2.11}, "qed": {"source": 0.4, "target": 0.9, "change": 0.5}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.11, "target": 0.82, "change": 0.71... | drd2+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(=O)O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.79,
"target": 0.32,
"change": 2.11
},
"qed": {
"source": 0.4,
"target": 0.9,
"change": 0.5
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.11,
"target": 0.82,
"change": 0.71
},
"mutagenicity"... | 4 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | drd2+plogp+qed |
mumoinstruct:train:7c15bd9625f89223 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C=CCN4CCNCC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -1.49, "target": -0.28, "change": 1.21}, "qed": {"source": 0.48, "target": 0.69, "change": 0.21}, "drd2": {"source": 0.05, "target": 0.47, "change": 0.42}, "bbbp": {"source": 0.24, "target": 0.39, "change": 0... | drd2+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C=CCN4CCNCC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -1.49,
"target": -0.28,
"change": 1.21
},
"qed": {
"source": 0.48,
"target": 0.69,
"change": 0.21
},
"drd2": {
"source": 0.05,
"target": 0.47,
"change": 0.42
},
"bbbp": {
"source": 0.24,
"target": 0.39,
"change": 0.15
},
"mutagenic... | 4 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C=CCN4CCNCC4)CC3)c(F)cc2c1=O | drd2+plogp+qed |
mumoinstruct:train:76cc096498f542e3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)CCl)CC2)=C(O)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)c3ccc(F)cc3)CC2)=C(O)C1 </SMILES> | {"source_smiles": "CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)CCl)CC2)=C(O)C1", "properties": {"plogp": {"source": -0.32, "target": 0.88, "change": 1.2}, "qed": {"source": 0.6, "target": 0.77, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.75, "target": 0.91, "change": 0.16}, "mutage... | drd2+plogp+qed | CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)CCl)CC2)=C(O)C1 | CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)c3ccc(F)cc3)CC2)=C(O)C1 | {
"plogp": {
"source": -0.32,
"target": 0.88,
"change": 1.2
},
"qed": {
"source": 0.6,
"target": 0.77,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"mutagenicity... | 4 | train | seen | CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)c3ccc(F)cc3)CC2)=C(O)C1 | drd2+plogp+qed |
mumoinstruct:train:9ef7507129f30049 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc2c(c1)C(NC1CC[NH+](C3CCCCC3O)CC1)CCCO2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1ccc2c(c1)C(NC1CCN(C)CC1)CCCO2 </SMILES> | {"source_smiles": "Cc1ccc2c(c1)C(NC1CC[NH+](C3CCCCC3O)CC1)CCCO2", "properties": {"plogp": {"source": -5.24, "target": -2.61, "change": 2.63}, "qed": {"source": 0.77, "target": 0.9, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.47, "change": 0.44}, "bbbp": {"source": 0.49, "target": 0.99, "change": 0.5}, "mutage... | drd2+plogp+qed | Cc1ccc2c(c1)C(NC1CC[NH+](C3CCCCC3O)CC1)CCCO2 | Cc1ccc2c(c1)C(NC1CCN(C)CC1)CCCO2 | {
"plogp": {
"source": -5.24,
"target": -2.61,
"change": 2.63
},
"qed": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.47,
"change": 0.44
},
"bbbp": {
"source": 0.49,
"target": 0.99,
"change": 0.5
},
"mutagenicit... | 1 | train | seen | Cc1ccc2c(c1)C(NC1CCN(C)CC1)CCCO2 | drd2+plogp+qed |
mumoinstruct:train:f93aae55e700beba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CCC(C)C(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.7, "target": 2.59, "change": 7.29}, "qed": {"source": 0.48, "target": 0.63, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.82, "change": 0.78}, "bbbp": {"source": 0.94, "target": 0.98, "change... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | CCC(C)C(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | {
"plogp": {
"source": -4.7,
"target": 2.59,
"change": 7.29
},
"qed": {
"source": 0.48,
"target": 0.63,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.82,
"change": 0.78
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenicit... | 5 | train | seen | CCC(C)C(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:f1877d2ff3d979ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)CC(=O)NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCC(=O)NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)CC(=O)NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": 0.94, "target": 2.12, "change": 1.18}, "qed": {"source": 0.69, "target": 0.8, "change": 0.11}, "drd2": {"source": 0.23, "target": 0.75, "change": 0.52}, "bbbp": {"source": 0.96, "target": 0.98, "change": 0.02}, ... | drd2+plogp+qed | CS(=O)(=O)CC(=O)NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1 | CCC(=O)NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.94,
"target": 2.12,
"change": 1.18
},
"qed": {
"source": 0.69,
"target": 0.8,
"change": 0.11
},
"drd2": {
"source": 0.23,
"target": 0.75,
"change": 0.52
},
"bbbp": {
"source": 0.96,
"target": 0.98,
"change": 0.02
},
"mutagenicity... | 5 | train | seen | CCC(=O)NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:192b41d571cb6e4f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C1CC2C3Cc4ccc(OC)cc4C2(CCN3CC2CC2)CC1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C1CNC(=O)C3 </SMILES> | {"source_smiles": "CCOC(=O)C1CC2C3Cc4ccc(OC)cc4C2(CCN3CC2CC2)CC1=O", "properties": {"plogp": {"source": -8.19, "target": -1.68, "change": 6.51}, "qed": {"source": 0.56, "target": 0.92, "change": 0.36}, "drd2": {"source": 0.02, "target": 0.23, "change": 0.21}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mu... | drd2+plogp+qed | CCOC(=O)C1CC2C3Cc4ccc(OC)cc4C2(CCN3CC2CC2)CC1=O | COc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C1CNC(=O)C3 | {
"plogp": {
"source": -8.19,
"target": -1.68,
"change": 6.51
},
"qed": {
"source": 0.56,
"target": 0.92,
"change": 0.36
},
"drd2": {
"source": 0.02,
"target": 0.23,
"change": 0.21
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity... | 1 | train | seen | COc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C1CNC(=O)C3 | drd2+plogp+qed |
mumoinstruct:train:4f1959a626876217 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CC(c2ccccc2)CN1c1cnc2c(N3CCCNCC3)cccc2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=C1CC(c2ccccc2)CN1c1cncc(N2CCNCC2)c1 </SMILES> | {"source_smiles": "O=C1CC(c2ccccc2)CN1c1cnc2c(N3CCCNCC3)cccc2c1", "properties": {"plogp": {"source": -2.37, "target": 0.14, "change": 2.51}, "qed": {"source": 0.75, "target": 0.94, "change": 0.19}, "drd2": {"source": 0.09, "target": 0.38, "change": 0.29}, "bbbp": {"source": 0.96, "target": 0.94, "change": -0.02}, "muta... | drd2+plogp+qed | O=C1CC(c2ccccc2)CN1c1cnc2c(N3CCCNCC3)cccc2c1 | O=C1CC(c2ccccc2)CN1c1cncc(N2CCNCC2)c1 | {
"plogp": {
"source": -2.37,
"target": 0.14,
"change": 2.51
},
"qed": {
"source": 0.75,
"target": 0.94,
"change": 0.19
},
"drd2": {
"source": 0.09,
"target": 0.38,
"change": 0.29
},
"bbbp": {
"source": 0.96,
"target": 0.94,
"change": -0.02
},
"mutagenic... | 2 | train | seen | O=C1CC(c2ccccc2)CN1c1cncc(N2CCNCC2)c1 | drd2+plogp+qed |
mumoinstruct:train:799dde897e78cd65 | 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(CC(C)=NO)CC3)cc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(C)=NO)CC3)cc21", "properties": {"plogp": {"source": 0.21, "target": 1.67, "change": 1.46}, "qed": {"source": 0.46, "target": 0.7, "change": 0.24}, "drd2": {"source": 0.03, "target": 0.68, "change": 0.65}, "bbbp": {"source": 0.34, "target": 0.56, "change": 0.22}, "... | drd2+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(C)=NO)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.21,
"target": 1.67,
"change": 1.46
},
"qed": {
"source": 0.46,
"target": 0.7,
"change": 0.24
},
"drd2": {
"source": 0.03,
"target": 0.68,
"change": 0.65
},
"bbbp": {
"source": 0.34,
"target": 0.56,
"change": 0.22
},
"mutagenicity... | 0 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | drd2+plogp+qed |
mumoinstruct:train:4e4f8971941ede1c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)n1nnc2ncccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(C)(C)CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "O=C(N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)n1nnc2ncccc21", "properties": {"plogp": {"source": -1.79, "target": -0.59, "change": 1.2}, "qed": {"source": 0.39, "target": 0.61, "change": 0.22}, "drd2": {"source": 0.03, "target": 0.29, "change": 0.26}, "bbbp": {"source": 0.94, "target": 0.99, "change": 0.0... | drd2+plogp+qed | O=C(N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)n1nnc2ncccc21 | CC(C)(C)CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -1.79,
"target": -0.59,
"change": 1.2
},
"qed": {
"source": 0.39,
"target": 0.61,
"change": 0.22
},
"drd2": {
"source": 0.03,
"target": 0.29,
"change": 0.26
},
"bbbp": {
"source": 0.94,
"target": 0.99,
"change": 0.05
},
"mutagenici... | 5 | train | seen | CC(C)(C)CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | drd2+plogp+qed |
mumoinstruct:train:e423bddf061dc084 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4ncon4)CC3)c(F)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(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4ncon4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.18, "target": 1.48, "change": 1.3}, "qed": {"source": 0.4, "target": 0.51, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.4, "change": 0.37}, "bbbp": {"source": 0.65, "target": 0.72, "change"... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4ncon4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.18,
"target": 1.48,
"change": 1.3
},
"qed": {
"source": 0.4,
"target": 0.51,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.4,
"change": 0.37
},
"bbbp": {
"source": 0.65,
"target": 0.72,
"change": 0.07
},
"mutagenicity":... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:ffe7f9ab2fad3174 | 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(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.4, "target": -19.1, "change": 2.3}, "qed": {"source": 0.29, "target": 0.62, "change": 0.33}, "drd2": {"source": 0.02, "target": 0.95, "change": 0.93}, "bbbp": {"source": 0.62, "target": 0.81, "... | drd2+plogp+qed | CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)cc1 | {
"plogp": {
"source": -21.4,
"target": -19.1,
"change": 2.3
},
"qed": {
"source": 0.29,
"target": 0.62,
"change": 0.33
},
"drd2": {
"source": 0.02,
"target": 0.95,
"change": 0.93
},
"bbbp": {
"source": 0.62,
"target": 0.81,
"change": 0.19
},
"mutagenici... | 2 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)cc1 | drd2+plogp+qed |
mumoinstruct:train:b04d26bd9385a2a7 | 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)c2c(F)cccc12 </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": 0.95, "change": 1.39}, "qed": {"source": 0.28, "target": 0.45, "change": 0.17}, "drd2": {"source": 0.19, "target": 0.88, "change": 0.69}, "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)c2c(F)cccc12 | {
"plogp": {
"source": -0.44,
"target": 0.95,
"change": 1.39
},
"qed": {
"source": 0.28,
"target": 0.45,
"change": 0.17
},
"drd2": {
"source": 0.19,
"target": 0.88,
"change": 0.69
},
"bbbp": {
"source": 0.17,
"target": 0.64,
"change": 0.47
},
"mutagenici... | 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:47fd8ded3f7ee929 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccs5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.39, "target": 3.41, "change": 2.02}, "qed": {"source": 0.32, "target": 0.44, "change": 0.12}, "drd2": {"source": 0.17, "target": 0.78, "change": 0.61}, "bbbp": {"source": 0.51, "target"... | drd2+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccs5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.39,
"target": 3.41,
"change": 2.02
},
"qed": {
"source": 0.32,
"target": 0.44,
"change": 0.12
},
"drd2": {
"source": 0.17,
"target": 0.78,
"change": 0.61
},
"bbbp": {
"source": 0.51,
"target": 0.92,
"change": 0.41
},
"mutagenicit... | 4 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccs5)CC4)cccc3[nH]2)cc1 | drd2+plogp+qed |
mumoinstruct:train:468e66258e179c06 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CN1CCOC(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1", "properties": {"plogp": {"source": 0.06, "target": 1.38, "change": 1.32}, "qed": {"source": 0.46, "target": 0.65, "change": 0.19}, "drd2": {"source": 0.42, "target": 0.98, "change": 0.56}, "bbbp": {"source": 0.7, "target... | drd2+plogp+qed | CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 | CN1CCOC(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 | {
"plogp": {
"source": 0.06,
"target": 1.38,
"change": 1.32
},
"qed": {
"source": 0.46,
"target": 0.65,
"change": 0.19
},
"drd2": {
"source": 0.42,
"target": 0.98,
"change": 0.56
},
"bbbp": {
"source": 0.7,
"target": 0.88,
"change": 0.18
},
"mutagenicity... | 5 | train | seen | CN1CCOC(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 | drd2+plogp+qed |
mumoinstruct:train:83c183256bae13ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5Cc5ccccc54)CC3)CC2)ccn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5C4)CC3)CC2)ccn1 </SMILES> | {"source_smiles": "Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5Cc5ccccc54)CC3)CC2)ccn1", "properties": {"plogp": {"source": -1.67, "target": 0.84, "change": 2.51}, "qed": {"source": 0.55, "target": 0.8, "change": 0.25}, "drd2": {"source": 0.3, "target": 0.54, "change": 0.24}, "bbbp": {"source": 0.99, "target": 0.99, "change"... | drd2+plogp+qed | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5Cc5ccccc54)CC3)CC2)ccn1 | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5C4)CC3)CC2)ccn1 | {
"plogp": {
"source": -1.67,
"target": 0.84,
"change": 2.51
},
"qed": {
"source": 0.55,
"target": 0.8,
"change": 0.25
},
"drd2": {
"source": 0.3,
"target": 0.54,
"change": 0.24
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity": ... | 0 | train | seen | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5C4)CC3)CC2)ccn1 | drd2+plogp+qed |
mumoinstruct:train:2839819b45a9c74a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nnc(C2OC(OC3C=CC4C5Cc6ccc(O)c7c6C4(CCN5C)C3O7)C(O)C(O)C2O)o1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> COC1C=CC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 </SMILES> | {"source_smiles": "Cc1nnc(C2OC(OC3C=CC4C5Cc6ccc(O)c7c6C4(CCN5C)C3O7)C(O)C(O)C2O)o1", "properties": {"plogp": {"source": -22.68, "target": -20.45, "change": 2.23}, "qed": {"source": 0.43, "target": 0.8, "change": 0.37}, "drd2": {"source": 0.04, "target": 0.44, "change": 0.4}, "bbbp": {"source": 0.52, "target": 0.99, "ch... | drd2+plogp+qed | Cc1nnc(C2OC(OC3C=CC4C5Cc6ccc(O)c7c6C4(CCN5C)C3O7)C(O)C(O)C2O)o1 | COC1C=CC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | {
"plogp": {
"source": -22.68,
"target": -20.45,
"change": 2.23
},
"qed": {
"source": 0.43,
"target": 0.8,
"change": 0.37
},
"drd2": {
"source": 0.04,
"target": 0.44,
"change": 0.4
},
"bbbp": {
"source": 0.52,
"target": 0.99,
"change": 0.47
},
"mutagenic... | 2 | train | seen | COC1C=CC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | drd2+plogp+qed |
mumoinstruct:train:381c992f96ec41ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C(=O)O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalize... | <SMILES> Cc1cccc(N2CCN(C(Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)C(=O)O)CC2)c1 </SMILES> | {"source_smiles": "Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C(=O)O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1", "properties": {"plogp": {"source": 1.26, "target": 2.41, "change": 1.15}, "qed": {"source": 0.18, "target": 0.3, "change": 0.12}, "drd2": {"source": 0.04, "target": 0.34, "change": 0.3}, "bbbp": {"source": 0.38, "targ... | drd2+plogp+qed | Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C(=O)O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1 | Cc1cccc(N2CCN(C(Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)C(=O)O)CC2)c1 | {
"plogp": {
"source": 1.26,
"target": 2.41,
"change": 1.15
},
"qed": {
"source": 0.18,
"target": 0.3,
"change": 0.12
},
"drd2": {
"source": 0.04,
"target": 0.34,
"change": 0.3
},
"bbbp": {
"source": 0.38,
"target": 0.43,
"change": 0.05
},
"mutagenicity"... | 4 | train | seen | Cc1cccc(N2CCN(C(Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)C(=O)O)CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:0e1733b7839121ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC12CCN(C)CC1Oc1ccc(O)cc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CN1CCC2(CCCc3ccccc3)c3cc(O)ccc3OC2C1 </SMILES> | {"source_smiles": "CCC12CCN(C)CC1Oc1ccc(O)cc12", "properties": {"plogp": {"source": -0.83, "target": 0.66, "change": 1.49}, "qed": {"source": 0.81, "target": 0.93, "change": 0.12}, "drd2": {"source": 0.33, "target": 0.83, "change": 0.5}, "bbbp": {"source": 0.99, "target": 0.98, "change": -0.01}, "mutagenicity": {"sourc... | drd2+plogp+qed | CCC12CCN(C)CC1Oc1ccc(O)cc12 | CN1CCC2(CCCc3ccccc3)c3cc(O)ccc3OC2C1 | {
"plogp": {
"source": -0.83,
"target": 0.66,
"change": 1.49
},
"qed": {
"source": 0.81,
"target": 0.93,
"change": 0.12
},
"drd2": {
"source": 0.33,
"target": 0.83,
"change": 0.5
},
"bbbp": {
"source": 0.99,
"target": 0.98,
"change": -0.01
},
"mutagenici... | 0 | train | seen | CN1CCC2(CCCc3ccccc3)c3cc(O)ccc3OC2C1 | drd2+plogp+qed |
mumoinstruct:train:21249faa880172d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1", "properties": {"plogp": {"source": -0.37, "target": 1.02, "change": 1.39}, "qed": {"source": 0.65, "target": 0.79, "change": 0.14}, "drd2": {"source": 0.09, "target": 0.67, "change": 0.58}, "bbbp": {"source": 0.71, "target": 0.93, "change": 0.22}, "m... | drd2+plogp+qed | CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 | N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1 | {
"plogp": {
"source": -0.37,
"target": 1.02,
"change": 1.39
},
"qed": {
"source": 0.65,
"target": 0.79,
"change": 0.14
},
"drd2": {
"source": 0.09,
"target": 0.67,
"change": 0.58
},
"bbbp": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"mutagenici... | 2 | train | seen | N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1 | drd2+plogp+qed |
mumoinstruct:train:d662ca00bfa317f1 | 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> CCN1CCN(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": -2.24, "change": 1.22}, "qed": {"source": 0.64, "target": 0.76, "change": 0.12}, "drd2": {"source": 0.04, "target": 0.6, "change": 0.56}, "bbbp": {"source": 0.82, "target": 0.95, "ch... | drd2+plogp+qed | C[S+]([O-])c1cc(=O)n(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)cc1F | CCN1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -3.46,
"target": -2.24,
"change": 1.22
},
"qed": {
"source": 0.64,
"target": 0.76,
"change": 0.12
},
"drd2": {
"source": 0.04,
"target": 0.6,
"change": 0.56
},
"bbbp": {
"source": 0.82,
"target": 0.95,
"change": 0.13
},
"mutagenici... | 2 | train | seen | CCN1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:e589f9e839398bf2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COc1ccccc1C1CCN(CNC(=O)c2cccc(C)c2)CC1 </SMILES> | {"source_smiles": "Cc1cccc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)c1", "properties": {"plogp": {"source": 0.55, "target": 2.18, "change": 1.63}, "qed": {"source": 0.69, "target": 0.91, "change": 0.22}, "drd2": {"source": 0.09, "target": 0.35, "change": 0.26}, "bbbp": {"source": 0.91, "target": 0.98, "change": 0.07}, "mutagen... | drd2+plogp+qed | Cc1cccc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)c1 | COc1ccccc1C1CCN(CNC(=O)c2cccc(C)c2)CC1 | {
"plogp": {
"source": 0.55,
"target": 2.18,
"change": 1.63
},
"qed": {
"source": 0.69,
"target": 0.91,
"change": 0.22
},
"drd2": {
"source": 0.09,
"target": 0.35,
"change": 0.26
},
"bbbp": {
"source": 0.91,
"target": 0.98,
"change": 0.07
},
"mutagenicit... | 2 | train | seen | COc1ccccc1C1CCN(CNC(=O)c2cccc(C)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:8a7102f56ba72d1d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> ON=Cc1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> c1cncc(-c2ccc(OCCCN3CCC(Cc4c[nH]cn4)CC3)cc2)c1 </SMILES> | {"source_smiles": "ON=Cc1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc1", "properties": {"plogp": {"source": 1.05, "target": 2.16, "change": 1.11}, "qed": {"source": 0.33, "target": 0.6, "change": 0.27}, "drd2": {"source": 0.3, "target": 0.87, "change": 0.57}, "bbbp": {"source": 0.65, "target": 0.81, "change": 0.16}, "mutagenicity"... | drd2+plogp+qed | ON=Cc1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc1 | c1cncc(-c2ccc(OCCCN3CCC(Cc4c[nH]cn4)CC3)cc2)c1 | {
"plogp": {
"source": 1.05,
"target": 2.16,
"change": 1.11
},
"qed": {
"source": 0.33,
"target": 0.6,
"change": 0.27
},
"drd2": {
"source": 0.3,
"target": 0.87,
"change": 0.57
},
"bbbp": {
"source": 0.65,
"target": 0.81,
"change": 0.16
},
"mutagenicity"... | 4 | train | seen | c1cncc(-c2ccc(OCCCN3CCC(Cc4c[nH]cn4)CC3)cc2)c1 | drd2+plogp+qed |
mumoinstruct:train:21249faa880172d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(C)c1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1", "properties": {"plogp": {"source": -0.37, "target": 1.23, "change": 1.6}, "qed": {"source": 0.65, "target": 0.79, "change": 0.14}, "drd2": {"source": 0.09, "target": 0.45, "change": 0.36}, "bbbp": {"source": 0.71, "target": 0.88, "change": 0.17}, "mu... | drd2+plogp+qed | CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 | CC(C)c1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 | {
"plogp": {
"source": -0.37,
"target": 1.23,
"change": 1.6
},
"qed": {
"source": 0.65,
"target": 0.79,
"change": 0.14
},
"drd2": {
"source": 0.09,
"target": 0.45,
"change": 0.36
},
"bbbp": {
"source": 0.71,
"target": 0.88,
"change": 0.17
},
"mutagenicit... | 2 | train | seen | CC(C)c1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 | drd2+plogp+qed |
mumoinstruct:train:052d69425640ead0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)N1CCN(CC(O)COc2ccc3c(c2)CCC3)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> OC(COc1ccc2c(c1)CCC2)CN1CCN(c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)N1CCN(CC(O)COc2ccc3c(c2)CCC3)CC1", "properties": {"plogp": {"source": -0.98, "target": 1.11, "change": 2.09}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.93, "change": 0.93}, "bbbp": {"source": 0.86, "target": 0.96, "change": 0.1}, "mutag... | drd2+plogp+qed | CN(C)S(=O)(=O)N1CCN(CC(O)COc2ccc3c(c2)CCC3)CC1 | OC(COc1ccc2c(c1)CCC2)CN1CCN(c2ccc(F)cc2)CC1 | {
"plogp": {
"source": -0.98,
"target": 1.11,
"change": 2.09
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.93,
"change": 0.93
},
"bbbp": {
"source": 0.86,
"target": 0.96,
"change": 0.1
},
"mutagenicity":... | 2 | train | seen | OC(COc1ccc2c(c1)CCC2)CN1CCN(c2ccc(F)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:5f24e9cdf6f40308 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1ccc(O)c(O)c1)NC1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=C(Cc1ccc(Cl)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(Cc1ccc(O)c(O)c1)NC1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 1.5, "target": 2.94, "change": 1.44}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.44, "target": 0.91, "change": 0.47}, "bbbp": {"source": 0.83, "target": 0.96, "change": 0.13}, "mutagenicit... | drd2+plogp+qed | O=C(Cc1ccc(O)c(O)c1)NC1CCN(Cc2ccccc2)CC1 | O=C(Cc1ccc(Cl)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 1.5,
"target": 2.94,
"change": 1.44
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.44,
"target": 0.91,
"change": 0.47
},
"bbbp": {
"source": 0.83,
"target": 0.96,
"change": 0.13
},
"mutagenicity... | 4 | train | seen | O=C(Cc1ccc(Cl)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
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