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:4a66138d9d097f60 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)NCCNCC(O)COc1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "NC(=O)NCCNCC(O)COc1ccccc1", "properties": {"plogp": {"source": -0.98, "target": 1.01, "change": 1.99}, "qed": {"source": 0.48, "target": 0.69, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.3, "change": 0.3}, "bbbp": {"source": 0.88, "target": 0.52, "change": -0.36}, "mutagenicity": {"source": ... | drd2+plogp+qed | NC(=O)NCCNCC(O)COc1ccccc1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.98,
"target": 1.01,
"change": 1.99
},
"qed": {
"source": 0.48,
"target": 0.69,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0.3,
"change": 0.3
},
"bbbp": {
"source": 0.88,
"target": 0.52,
"change": -0.36
},
"mutagenicity":... | 2 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:df80f8611c4f0f90 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCC1CCN(CC23CC4CC(CC(C4)C2)C3)CC1)C(=O)c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CN(CCC1CCN(CC2CC2)CC1)C(=O)c1ccccc1 </SMILES> | {"source_smiles": "CN(CCC1CCN(CC23CC4CC(CC(C4)C2)C3)CC1)C(=O)c1ccccc1", "properties": {"plogp": {"source": -5.65, "target": 1.97, "change": 7.62}, "qed": {"source": 0.67, "target": 0.8, "change": 0.13}, "drd2": {"source": 0.06, "target": 0.59, "change": 0.53}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.01}, "m... | drd2+plogp+qed | CN(CCC1CCN(CC23CC4CC(CC(C4)C2)C3)CC1)C(=O)c1ccccc1 | CN(CCC1CCN(CC2CC2)CC1)C(=O)c1ccccc1 | {
"plogp": {
"source": -5.65,
"target": 1.97,
"change": 7.62
},
"qed": {
"source": 0.67,
"target": 0.8,
"change": 0.13
},
"drd2": {
"source": 0.06,
"target": 0.59,
"change": 0.53
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicity":... | 2 | train | seen | CN(CCC1CCN(CC2CC2)CC1)C(=O)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:fbc5b7531df433e9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4nnc(N6CCOCC6)o4)C(C2)N(C)CCC315 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccccc4)C(C2)N(C)CCC315 </SMILES> | {"source_smiles": "COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4nnc(N6CCOCC6)o4)C(C2)N(C)CCC315", "properties": {"plogp": {"source": -28.52, "target": -26.8, "change": 1.72}, "qed": {"source": 0.6, "target": 0.71, "change": 0.11}, "drd2": {"source": 0.06, "target": 0.34, "change": 0.28}, "bbbp": {"source": 0.98, "target": 0.99, "ch... | drd2+plogp+qed | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4nnc(N6CCOCC6)o4)C(C2)N(C)CCC315 | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccccc4)C(C2)N(C)CCC315 | {
"plogp": {
"source": -28.52,
"target": -26.8,
"change": 1.72
},
"qed": {
"source": 0.6,
"target": 0.71,
"change": 0.11
},
"drd2": {
"source": 0.06,
"target": 0.34,
"change": 0.28
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenic... | 2 | train | seen | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccccc4)C(C2)N(C)CCC315 | drd2+plogp+qed |
mumoinstruct:train:2a5dc84d375cb870 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2O </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O", "properties": {"plogp": {"source": -1.76, "target": 0.33, "change": 2.09}, "qed": {"source": 0.59, "target": 0.76, "change": 0.17}, "drd2": {"source": 0.09, "target": 0.3, "change": 0.21}, "bbbp": {"source": 0.45, "target": 0.6, "change": 0.15}, "mutagenicity": ... | drd2+plogp+qed | CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O | CC12CCC3c4ccc(O)cc4CCC3C1CCC2O | {
"plogp": {
"source": -1.76,
"target": 0.33,
"change": 2.09
},
"qed": {
"source": 0.59,
"target": 0.76,
"change": 0.17
},
"drd2": {
"source": 0.09,
"target": 0.3,
"change": 0.21
},
"bbbp": {
"source": 0.45,
"target": 0.6,
"change": 0.15
},
"mutagenicity... | 1 | train | seen | CC12CCC3c4ccc(O)cc4CCC3C1CCC2O | drd2+plogp+qed |
mumoinstruct:train:487767bf9af901ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C(O)CS(=O)(=O)CCO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "O=C(C(O)CS(=O)(=O)CCO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -2.34, "target": 0.04, "change": 2.38}, "qed": {"source": 0.43, "target": 0.78, "change": 0.35}, "drd2": {"source": 0.01, "target": 0.55, "change": 0.54}, "bbbp": {"source": 0.52, "target": 0.97, ... | drd2+plogp+qed | O=C(C(O)CS(=O)(=O)CCO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -2.34,
"target": 0.04,
"change": 2.38
},
"qed": {
"source": 0.43,
"target": 0.78,
"change": 0.35
},
"drd2": {
"source": 0.01,
"target": 0.55,
"change": 0.54
},
"bbbp": {
"source": 0.52,
"target": 0.97,
"change": 0.45
},
"mutagenici... | 5 | train | seen | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | drd2+plogp+qed |
mumoinstruct:train:5bf837851c7638ef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])n4C)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])n4C)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.51, "target": 0.58, "change": 1.09}, "qed": {"source": 0.48, "target": 0.66, "change": 0.18}, "drd2": {"source": 0.05, "target": 0.51, "change": 0.46}, "bbbp": {"source": 0.55, "target": 0.71, ... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])n4C)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.51,
"target": 0.58,
"change": 1.09
},
"qed": {
"source": 0.48,
"target": 0.66,
"change": 0.18
},
"drd2": {
"source": 0.05,
"target": 0.51,
"change": 0.46
},
"bbbp": {
"source": 0.55,
"target": 0.71,
"change": 0.16
},
"mutagenici... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:3bb3c987fbe80fd6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N2CCN(CCC(O)COc3ccccc3)CC2)cc(OC)c1OC </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> OC(CCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)COc1ccccc1 </SMILES> | {"source_smiles": "COc1cc(N2CCN(CCC(O)COc3ccccc3)CC2)cc(OC)c1OC", "properties": {"plogp": {"source": 0.87, "target": 1.95, "change": 1.08}, "qed": {"source": 0.64, "target": 0.77, "change": 0.13}, "drd2": {"source": 0.13, "target": 0.98, "change": 0.85}, "bbbp": {"source": 0.85, "target": 0.93, "change": 0.08}, "mutage... | drd2+plogp+qed | COc1cc(N2CCN(CCC(O)COc3ccccc3)CC2)cc(OC)c1OC | OC(CCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)COc1ccccc1 | {
"plogp": {
"source": 0.87,
"target": 1.95,
"change": 1.08
},
"qed": {
"source": 0.64,
"target": 0.77,
"change": 0.13
},
"drd2": {
"source": 0.13,
"target": 0.98,
"change": 0.85
},
"bbbp": {
"source": 0.85,
"target": 0.93,
"change": 0.08
},
"mutagenicit... | 1 | train | seen | OC(CCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:5b9cede5aba3f995 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCOc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> Clc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1 </SMILES> | {"source_smiles": "OCCOc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1", "properties": {"plogp": {"source": 0.66, "target": 1.69, "change": 1.03}, "qed": {"source": 0.61, "target": 0.76, "change": 0.15}, "drd2": {"source": 0.4, "target": 0.66, "change": 0.26}, "bbbp": {"source": 0.77, "target": 0.98, "change": 0.21}, "mutagenici... | drd2+plogp+qed | OCCOc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1 | Clc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1 | {
"plogp": {
"source": 0.66,
"target": 1.69,
"change": 1.03
},
"qed": {
"source": 0.61,
"target": 0.76,
"change": 0.15
},
"drd2": {
"source": 0.4,
"target": 0.66,
"change": 0.26
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenicity... | 0 | train | seen | Clc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1 | drd2+plogp+qed |
mumoinstruct:train:3f4f31981bc23337 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCNCC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a va... | <SMILES> c1ccc(Oc2ccccc2N2CCNCC2)cc1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCNCC1", "properties": {"plogp": {"source": 0.81, "target": 2.0, "change": 1.19}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.47, "change": 0.44}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"source": 0.39, "t... | drd2+plogp+qed | COc1ccccc1N1CCNCC1 | c1ccc(Oc2ccccc2N2CCNCC2)cc1 | {
"plogp": {
"source": 0.81,
"target": 2,
"change": 1.19
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.47,
"change": 0.44
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity": {
... | 2 | train | seen | c1ccc(Oc2ccccc2N2CCNCC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:29485982b25ce16d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4ccc(N=C=S)cc4)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> Nc1ccc(Cn2c3c(c4ccccc42)CC2(O)C4Cc5ccc(O)c6c5C2(CCN4CC2CC2)C3O6)cc1 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4ccc(N=C=S)cc4)CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.79, "target": -18.31, "change": 6.48}, "qed": {"source": 0.24, "target": 0.34, "change": 0.1}, "drd2": {"source": 0.29, "target": 0.55, "change": 0.26}, "bbbp": {"source": 0.91, "target": ... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4ccc(N=C=S)cc4)CC4(O)C(C2)N(CC2CC2)CCC314 | Nc1ccc(Cn2c3c(c4ccccc42)CC2(O)C4Cc5ccc(O)c6c5C2(CCN4CC2CC2)C3O6)cc1 | {
"plogp": {
"source": -24.79,
"target": -18.31,
"change": 6.48
},
"qed": {
"source": 0.24,
"target": 0.34,
"change": 0.1
},
"drd2": {
"source": 0.29,
"target": 0.55,
"change": 0.26
},
"bbbp": {
"source": 0.91,
"target": 0.96,
"change": 0.05
},
"mutageni... | 5 | train | seen | Nc1ccc(Cn2c3c(c4ccccc42)CC2(O)C4Cc5ccc(O)c6c5C2(CCN4CC2CC2)C3O6)cc1 | drd2+plogp+qed |
mumoinstruct:train:fd217fef0cff55e1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]c2cccc(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)c2[nH]c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> FC(F)(F)c1nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1 </SMILES> | {"source_smiles": "O=c1[nH]c2cccc(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)c2[nH]c1=O", "properties": {"plogp": {"source": 0.15, "target": 1.73, "change": 1.58}, "qed": {"source": 0.28, "target": 0.39, "change": 0.11}, "drd2": {"source": 0.05, "target": 0.33, "change": 0.28}, "bbbp": {"source": 0.45, "target": 0.65, "chang... | drd2+plogp+qed | O=c1[nH]c2cccc(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)c2[nH]c1=O | FC(F)(F)c1nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1 | {
"plogp": {
"source": 0.15,
"target": 1.73,
"change": 1.58
},
"qed": {
"source": 0.28,
"target": 0.39,
"change": 0.11
},
"drd2": {
"source": 0.05,
"target": 0.33,
"change": 0.28
},
"bbbp": {
"source": 0.45,
"target": 0.65,
"change": 0.2
},
"mutagenicity... | 2 | train | seen | FC(F)(F)c1nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1 | drd2+plogp+qed |
mumoinstruct:train:8c1ea91794040cf5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [O-][S+](CCNCC(O)COc1ccccc1)Cc1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "[O-][S+](CCNCC(O)COc1ccccc1)Cc1ccccc1", "properties": {"plogp": {"source": -0.53, "target": 1.01, "change": 1.54}, "qed": {"source": 0.52, "target": 0.69, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.3, "change": 0.29}, "bbbp": {"source": 0.46, "target": 0.52, "change": 0.06}, "mutagenicity"... | drd2+plogp+qed | [O-][S+](CCNCC(O)COc1ccccc1)Cc1ccccc1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.53,
"target": 1.01,
"change": 1.54
},
"qed": {
"source": 0.52,
"target": 0.69,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.3,
"change": 0.29
},
"bbbp": {
"source": 0.46,
"target": 0.52,
"change": 0.06
},
"mutagenicit... | 4 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:18d33a6efea6e4a1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCN(CCO)CCO)cc(O)c12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCCN3CCOCC3)cc(O)c12 </SMILES> | {"source_smiles": "O=c1cc(-c2ccccc2)oc2cc(OCCN(CCO)CCO)cc(O)c12", "properties": {"plogp": {"source": 0.43, "target": 1.64, "change": 1.21}, "qed": {"source": 0.52, "target": 0.66, "change": 0.14}, "drd2": {"source": 0.05, "target": 0.35, "change": 0.3}, "bbbp": {"source": 0.39, "target": 0.82, "change": 0.43}, "mutagen... | drd2+plogp+qed | O=c1cc(-c2ccccc2)oc2cc(OCCN(CCO)CCO)cc(O)c12 | O=c1cc(-c2ccccc2)oc2cc(OCCCN3CCOCC3)cc(O)c12 | {
"plogp": {
"source": 0.43,
"target": 1.64,
"change": 1.21
},
"qed": {
"source": 0.52,
"target": 0.66,
"change": 0.14
},
"drd2": {
"source": 0.05,
"target": 0.35,
"change": 0.3
},
"bbbp": {
"source": 0.39,
"target": 0.82,
"change": 0.43
},
"mutagenicity... | 0 | train | seen | O=c1cc(-c2ccccc2)oc2cc(OCCCN3CCOCC3)cc(O)c12 | drd2+plogp+qed |
mumoinstruct:train:4bf19ed914e48df2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> O=C(Cc1ccc(F)cc1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 0.46, "target": 2.27, "change": 1.81}, "qed": {"source": 0.78, "target": 0.92, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.62, "change": 0.61}, "bbbp": {"source": 0.83, "target": 0.99, "change": 0.16}, "mutagenicity": {... | drd2+plogp+qed | O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1 | O=C(Cc1ccc(F)cc1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.46,
"target": 2.27,
"change": 1.81
},
"qed": {
"source": 0.78,
"target": 0.92,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.62,
"change": 0.61
},
"bbbp": {
"source": 0.83,
"target": 0.99,
"change": 0.16
},
"mutagenicit... | 1 | train | seen | O=C(Cc1ccc(F)cc1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:8ccc8c08e46a15e7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccnc1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.09, "change": 1.86}, "qed": {"source": 0.35, "target": 0.66, "change": 0.31}, "drd2": {"source": 0.02, "target": 0.78, "change": 0.76}, "bbbp": {"source": 0.56, "target": 0.8, "c... | drd2+plogp+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccnc1 | {
"plogp": {
"source": -21.95,
"target": -20.09,
"change": 1.86
},
"qed": {
"source": 0.35,
"target": 0.66,
"change": 0.31
},
"drd2": {
"source": 0.02,
"target": 0.78,
"change": 0.76
},
"bbbp": {
"source": 0.56,
"target": 0.8,
"change": 0.24
},
"mutageni... | 1 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccnc1 | drd2+plogp+qed |
mumoinstruct:train:a3f8b406b8a1d646 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(C1COc2ccccc2O1)N1CCN(c2ccccc2O)CC1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)nc1", "properties": {"plogp": {"source": -1.06, "target": 0.37, "change": 1.43}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.26, "change": 0.25}, "bbbp": {"source": 0.85, "target": 0.93, "change": 0.08}, "m... | drd2+plogp+qed | NS(=O)(=O)c1ccc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)nc1 | O=C(C1COc2ccccc2O1)N1CCN(c2ccccc2O)CC1 | {
"plogp": {
"source": -1.06,
"target": 0.37,
"change": 1.43
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.26,
"change": 0.25
},
"bbbp": {
"source": 0.85,
"target": 0.93,
"change": 0.08
},
"mutagenicit... | 1 | train | seen | O=C(C1COc2ccccc2O1)N1CCN(c2ccccc2O)CC1 | drd2+plogp+qed |
mumoinstruct:train:67eb32f57e211883 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCC(CN(Cc2ccccc2)Cc2cccc([N+](=O)[O-])c2)OC1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCN1CCC(CN(Cc2ccccc2)Cc2ccc(Cl)c(Cl)c2)OC1=O </SMILES> | {"source_smiles": "CCN1CCC(CN(Cc2ccccc2)Cc2cccc([N+](=O)[O-])c2)OC1=O", "properties": {"plogp": {"source": 1.38, "target": 2.42, "change": 1.04}, "qed": {"source": 0.51, "target": 0.63, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.36, "change": 0.36}, "bbbp": {"source": 0.87, "target": 0.89, "change": 0.02}, "m... | drd2+plogp+qed | CCN1CCC(CN(Cc2ccccc2)Cc2cccc([N+](=O)[O-])c2)OC1=O | CCN1CCC(CN(Cc2ccccc2)Cc2ccc(Cl)c(Cl)c2)OC1=O | {
"plogp": {
"source": 1.38,
"target": 2.42,
"change": 1.04
},
"qed": {
"source": 0.51,
"target": 0.63,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.36,
"change": 0.36
},
"bbbp": {
"source": 0.87,
"target": 0.89,
"change": 0.02
},
"mutagenicity":... | 2 | train | seen | CCN1CCC(CN(Cc2ccccc2)Cc2ccc(Cl)c(Cl)c2)OC1=O | drd2+plogp+qed |
mumoinstruct:train:ddc82b49fdca977d | 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(F)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2ncnn2)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": -0.35, "target": 1.14, "change": 1.49}, "qed": {"source": 0.7, "target": 0.89, "change": 0.19}, "drd2": {"source": 0.04, "target": 0.7, "change": 0.66}, "bbbp": {"source": 0.89, "target": 0.99, "change": 0.1}, "mutagenicity":... | drd2+plogp+qed | COc1ccc(-n2ncnn2)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(F)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": -0.35,
"target": 1.14,
"change": 1.49
},
"qed": {
"source": 0.7,
"target": 0.89,
"change": 0.19
},
"drd2": {
"source": 0.04,
"target": 0.7,
"change": 0.66
},
"bbbp": {
"source": 0.89,
"target": 0.99,
"change": 0.1
},
"mutagenicity"... | 2 | train | seen | COc1ccc(F)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:d9241d6dd7062ad2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(CNC2CCc3ccccc3CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> COc1cccc2c1CC(NCc1ccccc1)CC2 </SMILES> | {"source_smiles": "c1ccc(CNC2CCc3ccccc3CC2)cc1", "properties": {"plogp": {"source": -0.82, "target": 1.68, "change": 2.5}, "qed": {"source": 0.82, "target": 0.92, "change": 0.1}, "drd2": {"source": 0.2, "target": 1.0, "change": 0.8}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"source": 0.... | drd2+plogp+qed | c1ccc(CNC2CCc3ccccc3CC2)cc1 | COc1cccc2c1CC(NCc1ccccc1)CC2 | {
"plogp": {
"source": -0.82,
"target": 1.68,
"change": 2.5
},
"qed": {
"source": 0.82,
"target": 0.92,
"change": 0.1
},
"drd2": {
"source": 0.2,
"target": 1,
"change": 0.8
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity": {
... | 5 | train | seen | COc1cccc2c1CC(NCc1ccccc1)CC2 | drd2+plogp+qed |
mumoinstruct:train:c506bfd0abbd5195 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCCNc4nc(N)nc(N)n4)cn1c23 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccco4)cn1c23 </SMILES> | {"source_smiles": "CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCCNc4nc(N)nc(N)n4)cn1c23", "properties": {"plogp": {"source": -1.76, "target": -0.07, "change": 1.69}, "qed": {"source": 0.31, "target": 0.67, "change": 0.36}, "drd2": {"source": 0.11, "target": 0.32, "change": 0.21}, "bbbp": {"source": 0.43, "target": 0.58, ... | drd2+plogp+qed | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCCNc4nc(N)nc(N)n4)cn1c23 | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccco4)cn1c23 | {
"plogp": {
"source": -1.76,
"target": -0.07,
"change": 1.69
},
"qed": {
"source": 0.31,
"target": 0.67,
"change": 0.36
},
"drd2": {
"source": 0.11,
"target": 0.32,
"change": 0.21
},
"bbbp": {
"source": 0.43,
"target": 0.58,
"change": 0.15
},
"mutagenic... | 4 | train | seen | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccco4)cn1c23 | drd2+plogp+qed |
mumoinstruct:train:b0501bff65ba204a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCNC1CCc2n[nH]cc2C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a ... | <SMILES> c1ccc(CCNC2CCc3n[nH]cc3C2)cc1 </SMILES> | {"source_smiles": "CCCNC1CCc2n[nH]cc2C1", "properties": {"plogp": {"source": -1.26, "target": -0.05, "change": 1.21}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.28, "target": 0.9, "change": 0.62}, "bbbp": {"source": 0.91, "target": 0.96, "change": 0.05}, "mutagenicity": {"source": 0.1... | drd2+plogp+qed | CCCNC1CCc2n[nH]cc2C1 | c1ccc(CCNC2CCc3n[nH]cc3C2)cc1 | {
"plogp": {
"source": -1.26,
"target": -0.05,
"change": 1.21
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0.28,
"target": 0.9,
"change": 0.62
},
"bbbp": {
"source": 0.91,
"target": 0.96,
"change": 0.05
},
"mutagenici... | 1 | train | seen | c1ccc(CCNC2CCc3n[nH]cc3C2)cc1 | drd2+plogp+qed |
mumoinstruct:train:ed24891c55baf879 | 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(N4Cc5ccc(F)cc5C4)CC3)CC2)ccn1 </SMILES> | {"source_smiles": "Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5Cc5ccccc54)CC3)CC2)ccn1", "properties": {"plogp": {"source": -1.67, "target": 0.83, "change": 2.5}, "qed": {"source": 0.55, "target": 0.77, "change": 0.22}, "drd2": {"source": 0.3, "target": 0.59, "change": 0.29}, "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(N4Cc5ccc(F)cc5C4)CC3)CC2)ccn1 | {
"plogp": {
"source": -1.67,
"target": 0.83,
"change": 2.5
},
"qed": {
"source": 0.55,
"target": 0.77,
"change": 0.22
},
"drd2": {
"source": 0.3,
"target": 0.59,
"change": 0.29
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity": ... | 4 | train | seen | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccc(F)cc5C4)CC3)CC2)ccn1 | drd2+plogp+qed |
mumoinstruct:train:862058e4a8ad8be7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> O=C(Cc1ccncc1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 0.46, "target": 1.61, "change": 1.15}, "qed": {"source": 0.78, "target": 0.92, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.76, "change": 0.75}, "bbbp": {"source": 0.83, "target": 0.95, "change": 0.12}, "mutagenicity": {... | drd2+plogp+qed | O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1 | O=C(Cc1ccncc1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.46,
"target": 1.61,
"change": 1.15
},
"qed": {
"source": 0.78,
"target": 0.92,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.76,
"change": 0.75
},
"bbbp": {
"source": 0.83,
"target": 0.95,
"change": 0.12
},
"mutagenicit... | 2 | train | seen | O=C(Cc1ccncc1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:46a80dbd2828c80f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient ... | <SMILES> Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.61, "target": -18.58, "change": 10.03}, "qed": {"source": 0.29, "target": 0.55, "change": 0.26}, "drd2": {"source": 0.03, "target": 0.93, "change": 0.9}, "bbbp": {"sourc... | drd2+plogp+qed | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -28.61,
"target": -18.58,
"change": 10.03
},
"qed": {
"source": 0.29,
"target": 0.55,
"change": 0.26
},
"drd2": {
"source": 0.03,
"target": 0.93,
"change": 0.9
},
"bbbp": {
"source": 0.53,
"target": 0.94,
"change": 0.41
},
"mutagen... | 0 | train | seen | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:6c8bab7681fd7a57 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC(OC)C1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO", "properties": {"plogp": {"source": 1.0, "target": 2.15, "change": 1.15}, "qed": {"source": 0.35, "target": 0.49, "change": 0.14}, "drd2": {"source": 0.05, "target": 0.48, "change": 0.43}, "bbbp": {"source": 0.48, "target": 0.93, "change": 0.45}, "mut... | drd2+plogp+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC(OC)C1 | {
"plogp": {
"source": 1,
"target": 2.15,
"change": 1.15
},
"qed": {
"source": 0.35,
"target": 0.49,
"change": 0.14
},
"drd2": {
"source": 0.05,
"target": 0.48,
"change": 0.43
},
"bbbp": {
"source": 0.48,
"target": 0.93,
"change": 0.45
},
"mutagenicity":... | 2 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC(OC)C1 | drd2+plogp+qed |
mumoinstruct:train:274e99a9e7bf3227 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(CCNC(=O)c2cc3ccccn3n2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1ccccc1N1CCN(CCNC(=O)c2cccc(C)c2)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(CCNC(=O)c2cc3ccccn3n2)CC1", "properties": {"plogp": {"source": 0.7, "target": 1.74, "change": 1.04}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.11, "target": 0.36, "change": 0.25}, "bbbp": {"source": 0.97, "target": 0.97, "change": 0.0}, "mutagenicit... | drd2+plogp+qed | COc1ccccc1N1CCN(CCNC(=O)c2cc3ccccn3n2)CC1 | COc1ccccc1N1CCN(CCNC(=O)c2cccc(C)c2)CC1 | {
"plogp": {
"source": 0.7,
"target": 1.74,
"change": 1.04
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0.11,
"target": 0.36,
"change": 0.25
},
"bbbp": {
"source": 0.97,
"target": 0.97,
"change": 0
},
"mutagenicity": ... | 1 | train | seen | COc1ccccc1N1CCN(CCNC(=O)c2cccc(C)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:35a3fea82f15c746 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> O=C1c2ccccc2C(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 </SMILES> | {"source_smiles": "O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1", "properties": {"plogp": {"source": -1.16, "target": 1.67, "change": 2.83}, "qed": {"source": 0.38, "target": 0.52, "change": 0.14}, "drd2": {"source": 0.07, "target": 0.83, "change": 0.76}, "bbbp": {"source": 1.0, "target": 0.99, "change": -... | drd2+plogp+qed | O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 | O=C1c2ccccc2C(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 | {
"plogp": {
"source": -1.16,
"target": 1.67,
"change": 2.83
},
"qed": {
"source": 0.38,
"target": 0.52,
"change": 0.14
},
"drd2": {
"source": 0.07,
"target": 0.83,
"change": 0.76
},
"bbbp": {
"source": 1,
"target": 0.99,
"change": -0.01
},
"mutagenicity... | 1 | train | seen | O=C1c2ccccc2C(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:5e6f774de7280a3e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.0, "target": 1.52, "change": 1.52}, "qed": {"source": 0.41, "target": 0.54, "change": 0.13}, "drd2": {"source": 0.1, "target": 0.46, "change": 0.36}, "bbbp": {"source": 0.51, "target": 0.79, ... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0,
"target": 1.52,
"change": 1.52
},
"qed": {
"source": 0.41,
"target": 0.54,
"change": 0.13
},
"drd2": {
"source": 0.1,
"target": 0.46,
"change": 0.36
},
"bbbp": {
"source": 0.51,
"target": 0.79,
"change": 0.28
},
"mutagenicity": ... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:9460519337992ce7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(N2CC=CC2)c2ccccc2o1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> O=c1cc(N2CCN(Cc3ccccc3)CC2)c2ccccc2o1 </SMILES> | {"source_smiles": "O=c1cc(N2CC=CC2)c2ccccc2o1", "properties": {"plogp": {"source": 0.62, "target": 2.01, "change": 1.39}, "qed": {"source": 0.54, "target": 0.69, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.83, "change": 0.83}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"source": ... | drd2+plogp+qed | O=c1cc(N2CC=CC2)c2ccccc2o1 | O=c1cc(N2CCN(Cc3ccccc3)CC2)c2ccccc2o1 | {
"plogp": {
"source": 0.62,
"target": 2.01,
"change": 1.39
},
"qed": {
"source": 0.54,
"target": 0.69,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.83,
"change": 0.83
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity": {
... | 2 | train | seen | O=c1cc(N2CCN(Cc3ccccc3)CC2)c2ccccc2o1 | drd2+plogp+qed |
mumoinstruct:train:c488e33271c6883f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1C(OCc4ccc(N=C=S)cc4)CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1C(OCc4ccc(N=C=S)cc4)CCC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -25.95, "target": -20.83, "change": 5.12}, "qed": {"source": 0.47, "target": 0.75, "change": 0.28}, "drd2": {"source": 0.25, "target": 0.87, "change": 0.62}, "bbbp": {"source": 0.88, "target": 0.95, "ch... | drd2+plogp+qed | Oc1ccc2c3c1OC1C(OCc4ccc(N=C=S)cc4)CCC4(O)C(C2)N(CC2CC2)CCC314 | NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -25.95,
"target": -20.83,
"change": 5.12
},
"qed": {
"source": 0.47,
"target": 0.75,
"change": 0.28
},
"drd2": {
"source": 0.25,
"target": 0.87,
"change": 0.62
},
"bbbp": {
"source": 0.88,
"target": 0.95,
"change": 0.07
},
"mutagen... | 2 | train | seen | NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:3d76a22402c36489 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc2c(NCCNc3nc(NCCN4CCOCC4)nc(N4CCOCC4)n3)ccnc2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> Clc1ccc2c(NCCN3CCN(c4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "Clc1ccc2c(NCCNc3nc(NCCN4CCOCC4)nc(N4CCOCC4)n3)ccnc2c1", "properties": {"plogp": {"source": 0.37, "target": 2.59, "change": 2.22}, "qed": {"source": 0.35, "target": 0.74, "change": 0.39}, "drd2": {"source": 0.05, "target": 0.94, "change": 0.89}, "bbbp": {"source": 0.71, "target": 0.99, "change": 0.28}... | drd2+plogp+qed | Clc1ccc2c(NCCNc3nc(NCCN4CCOCC4)nc(N4CCOCC4)n3)ccnc2c1 | Clc1ccc2c(NCCN3CCN(c4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": 0.37,
"target": 2.59,
"change": 2.22
},
"qed": {
"source": 0.35,
"target": 0.74,
"change": 0.39
},
"drd2": {
"source": 0.05,
"target": 0.94,
"change": 0.89
},
"bbbp": {
"source": 0.71,
"target": 0.99,
"change": 0.28
},
"mutagenicit... | 4 | train | seen | Clc1ccc2c(NCCN3CCN(c4ccccc4)CC3)ccnc2c1 | drd2+plogp+qed |
mumoinstruct:train:3d187c9ae40de37f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1", "properties": {"plogp": {"source": 1.12, "target": 2.13, "change": 1.01}, "qed": {"source": 0.37, "target": 0.61, "change": 0.24}, "drd2": {"source": 0.01, "target": 0.9, "change": 0.89}, "bbbp": {"source": 0.73, "target": 0.85, "change": 0.... | drd2+plogp+qed | COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 | COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 | {
"plogp": {
"source": 1.12,
"target": 2.13,
"change": 1.01
},
"qed": {
"source": 0.37,
"target": 0.61,
"change": 0.24
},
"drd2": {
"source": 0.01,
"target": 0.9,
"change": 0.89
},
"bbbp": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"mutagenicity... | 2 | train | seen | COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:73477b19043642ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1cc2c(cc1CC)CC(NCC(O)c1ccc(OC3OC(C(=O)O)C(O)C(O)C3O)c3[nH]c(=O)ccc13)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CCc1cc2c(cc1CC)CC(NCC(O)c1ccc(O)c3[nH]c(=O)ccc13)C2 </SMILES> | {"source_smiles": "CCc1cc2c(cc1CC)CC(NCC(O)c1ccc(OC3OC(C(=O)O)C(O)C(O)C3O)c3[nH]c(=O)ccc13)C2", "properties": {"plogp": {"source": -2.73, "target": 0.41, "change": 3.14}, "qed": {"source": 0.19, "target": 0.52, "change": 0.33}, "drd2": {"source": 0.05, "target": 0.51, "change": 0.46}, "bbbp": {"source": 0.26, "target":... | drd2+plogp+qed | CCc1cc2c(cc1CC)CC(NCC(O)c1ccc(OC3OC(C(=O)O)C(O)C(O)C3O)c3[nH]c(=O)ccc13)C2 | CCc1cc2c(cc1CC)CC(NCC(O)c1ccc(O)c3[nH]c(=O)ccc13)C2 | {
"plogp": {
"source": -2.73,
"target": 0.41,
"change": 3.14
},
"qed": {
"source": 0.19,
"target": 0.52,
"change": 0.33
},
"drd2": {
"source": 0.05,
"target": 0.51,
"change": 0.46
},
"bbbp": {
"source": 0.26,
"target": 0.44,
"change": 0.18
},
"mutagenici... | 5 | train | seen | CCc1cc2c(cc1CC)CC(NCC(O)c1ccc(O)c3[nH]c(=O)ccc13)C2 | drd2+plogp+qed |
mumoinstruct:train:63a95d2f77e941c6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=[N+]([O-])c1ccccc1S(=O)(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=[N+]([O-])c1ccccc1S(=O)(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 1.59, "target": 2.84, "change": 1.25}, "qed": {"source": 0.2, "target": 0.64, "change": 0.44}, "drd2": {"source": 0.28, "target": 0.99, "change": 0.71}, "bbbp": {"source": 0.88, "target": 0.99, "cha... | drd2+plogp+qed | O=[N+]([O-])c1ccccc1S(=O)(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": 1.59,
"target": 2.84,
"change": 1.25
},
"qed": {
"source": 0.2,
"target": 0.64,
"change": 0.44
},
"drd2": {
"source": 0.28,
"target": 0.99,
"change": 0.71
},
"bbbp": {
"source": 0.88,
"target": 0.99,
"change": 0.11
},
"mutagenicity... | 1 | train | seen | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | drd2+plogp+qed |
mumoinstruct:train:a9a2850739206386 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES> | {"source_smiles": "NCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.52, "target": 0.95, "change": 1.47}, "qed": {"source": 0.34, "target": 0.66, "change": 0.32}, "drd2": {"source": 0.37, "target": 0.71, "change": 0.34}, "bbbp": {"source": 0.31, "target": 0.41, "change": 0.1}, "mutagenici... | drd2+plogp+qed | NCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | {
"plogp": {
"source": -0.52,
"target": 0.95,
"change": 1.47
},
"qed": {
"source": 0.34,
"target": 0.66,
"change": 0.32
},
"drd2": {
"source": 0.37,
"target": 0.71,
"change": 0.34
},
"bbbp": {
"source": 0.31,
"target": 0.41,
"change": 0.1
},
"mutagenicit... | 0 | train | seen | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:c5d7165702560770 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(NS(=O)(=O)C(F)(F)F)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) ... | <SMILES> O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccn3)CC2)C1 </SMILES> | {"source_smiles": "CCC(NS(=O)(=O)C(F)(F)F)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1", "properties": {"plogp": {"source": 0.36, "target": 1.6, "change": 1.24}, "qed": {"source": 0.38, "target": 0.55, "change": 0.17}, "drd2": {"source": 0.16, "target": 0.49, "change": 0.33}, "bbbp": {"source": 0.84, "target": 0.... | drd2+plogp+qed | CCC(NS(=O)(=O)C(F)(F)F)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccn3)CC2)C1 | {
"plogp": {
"source": 0.36,
"target": 1.6,
"change": 1.24
},
"qed": {
"source": 0.38,
"target": 0.55,
"change": 0.17
},
"drd2": {
"source": 0.16,
"target": 0.49,
"change": 0.33
},
"bbbp": {
"source": 0.84,
"target": 0.93,
"change": 0.09
},
"mutagenicity... | 5 | train | seen | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccn3)CC2)C1 | drd2+plogp+qed |
mumoinstruct:train:1dfe28c3996182e4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3cnc[nH]3)c2)n1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) ... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCC3CC3)c2)n1 </SMILES> | {"source_smiles": "COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3cnc[nH]3)c2)n1", "properties": {"plogp": {"source": 1.71, "target": 2.87, "change": 1.16}, "qed": {"source": 0.19, "target": 0.35, "change": 0.16}, "drd2": {"source": 0.05, "target": 0.5, "change": 0.45}, "bbbp": {"source": 0.2, "target": 0.6... | drd2+plogp+qed | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3cnc[nH]3)c2)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCC3CC3)c2)n1 | {
"plogp": {
"source": 1.71,
"target": 2.87,
"change": 1.16
},
"qed": {
"source": 0.19,
"target": 0.35,
"change": 0.16
},
"drd2": {
"source": 0.05,
"target": 0.5,
"change": 0.45
},
"bbbp": {
"source": 0.2,
"target": 0.64,
"change": 0.44
},
"mutagenicity"... | 2 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCC3CC3)c2)n1 | drd2+plogp+qed |
mumoinstruct:train:c4c9232fc488bdf2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(Cn2nnnc2C(c2ccc(Cn3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Clc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 </SMILES> | {"source_smiles": "c1ccc(Cn2nnnc2C(c2ccc(Cn3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1", "properties": {"plogp": {"source": -2.9, "target": -1.86, "change": 1.04}, "qed": {"source": 0.38, "target": 0.58, "change": 0.2}, "drd2": {"source": 0.06, "target": 0.63, "change": 0.57}, "bbbp": {"source": 0.92, "target": 0.98, "change": 0.... | drd2+plogp+qed | c1ccc(Cn2nnnc2C(c2ccc(Cn3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1 | Clc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 | {
"plogp": {
"source": -2.9,
"target": -1.86,
"change": 1.04
},
"qed": {
"source": 0.38,
"target": 0.58,
"change": 0.2
},
"drd2": {
"source": 0.06,
"target": 0.63,
"change": 0.57
},
"bbbp": {
"source": 0.92,
"target": 0.98,
"change": 0.06
},
"mutagenicit... | 2 | train | seen | Clc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:9e8cdfc330e6d958 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(CN2CCN(Cc3ccc(O)c4ncccc34)CC2)c2cccnc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Oc1ccc(CN2CCC(Cc3ccccc3)CC2)c2cccnc12 </SMILES> | {"source_smiles": "Oc1ccc(CN2CCN(Cc3ccc(O)c4ncccc34)CC2)c2cccnc12", "properties": {"plogp": {"source": 1.7, "target": 2.72, "change": 1.02}, "qed": {"source": 0.55, "target": 0.77, "change": 0.22}, "drd2": {"source": 0.03, "target": 0.68, "change": 0.65}, "bbbp": {"source": 0.78, "target": 0.98, "change": 0.2}, "mutage... | drd2+plogp+qed | Oc1ccc(CN2CCN(Cc3ccc(O)c4ncccc34)CC2)c2cccnc12 | Oc1ccc(CN2CCC(Cc3ccccc3)CC2)c2cccnc12 | {
"plogp": {
"source": 1.7,
"target": 2.72,
"change": 1.02
},
"qed": {
"source": 0.55,
"target": 0.77,
"change": 0.22
},
"drd2": {
"source": 0.03,
"target": 0.68,
"change": 0.65
},
"bbbp": {
"source": 0.78,
"target": 0.98,
"change": 0.2
},
"mutagenicity"... | 0 | train | seen | Oc1ccc(CN2CCC(Cc3ccccc3)CC2)c2cccnc12 | drd2+plogp+qed |
mumoinstruct:train:d9597bbebe97acd3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(=O)N(c1cccc(NC(N)=[NH2+])c1)C1CCN(CCc2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1 </SMILES> | {"source_smiles": "CCC(=O)N(c1cccc(NC(N)=[NH2+])c1)C1CCN(CCc2ccccc2)CC1", "properties": {"plogp": {"source": 0.07, "target": 2.64, "change": 2.57}, "qed": {"source": 0.49, "target": 0.77, "change": 0.28}, "drd2": {"source": 0.05, "target": 0.3, "change": 0.25}, "bbbp": {"source": 0.78, "target": 0.99, "change": 0.21}, ... | drd2+plogp+qed | CCC(=O)N(c1cccc(NC(N)=[NH2+])c1)C1CCN(CCc2ccccc2)CC1 | CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1 | {
"plogp": {
"source": 0.07,
"target": 2.64,
"change": 2.57
},
"qed": {
"source": 0.49,
"target": 0.77,
"change": 0.28
},
"drd2": {
"source": 0.05,
"target": 0.3,
"change": 0.25
},
"bbbp": {
"source": 0.78,
"target": 0.99,
"change": 0.21
},
"mutagenicity... | 1 | train | seen | CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1 | 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(Cl)cc1 </SMILES> | {"source_smiles": "COC(CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)OC", "properties": {"plogp": {"source": 0.24, "target": 2.04, "change": 1.8}, "qed": {"source": 0.58, "target": 0.69, "change": 0.11}, "drd2": {"source": 0.38, "target": 1.0, "change": 0.62}, "bbbp": {"source": 0.95, "target": 0.93, "change": -0.02}, "mu... | drd2+plogp+qed | COC(CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)OC | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.24,
"target": 2.04,
"change": 1.8
},
"qed": {
"source": 0.58,
"target": 0.69,
"change": 0.11
},
"drd2": {
"source": 0.38,
"target": 1,
"change": 0.62
},
"bbbp": {
"source": 0.95,
"target": 0.93,
"change": -0.02
},
"mutagenicity":... | 5 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1 | drd2+plogp+qed |
mumoinstruct:train:6f313636b6454c26 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)cn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)cn1 </SMILES> | {"source_smiles": "CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)cn1", "properties": {"plogp": {"source": 0.17, "target": 1.69, "change": 1.52}, "qed": {"source": 0.37, "target": 0.49, "change": 0.12}, "drd2": {"source": 0.09, "target": 0.3, "change": 0.21}, "bbbp": {"source": 0.43, "target": 0.77,... | drd2+plogp+qed | CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)cn1 | CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)cn1 | {
"plogp": {
"source": 0.17,
"target": 1.69,
"change": 1.52
},
"qed": {
"source": 0.37,
"target": 0.49,
"change": 0.12
},
"drd2": {
"source": 0.09,
"target": 0.3,
"change": 0.21
},
"bbbp": {
"source": 0.43,
"target": 0.77,
"change": 0.34
},
"mutagenicity... | 1 | train | seen | CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)cn1 | drd2+plogp+qed |
mumoinstruct:train:a84507ebc46dbc69 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=CNCCNCC(O)COc1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> OC(CNCCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=CNCCNCC(O)COc1ccccc1", "properties": {"plogp": {"source": -1.17, "target": 1.25, "change": 2.42}, "qed": {"source": 0.41, "target": 0.66, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.53, "change": 0.53}, "bbbp": {"source": 0.74, "target": 0.51, "change": -0.23}, "mutagenicity": {"source": 0... | drd2+plogp+qed | O=CNCCNCC(O)COc1ccccc1 | OC(CNCCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -1.17,
"target": 1.25,
"change": 2.42
},
"qed": {
"source": 0.41,
"target": 0.66,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0.53,
"change": 0.53
},
"bbbp": {
"source": 0.74,
"target": 0.51,
"change": -0.23
},
"mutagenicity... | 1 | train | seen | OC(CNCCCOc1ccccc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:82083db6c9c077d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOCCN1CCC(c2cnccn2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> c1ccc(OCCN2CCC(c3cnccn3)CC2)cc1 </SMILES> | {"source_smiles": "CCOCCN1CCC(c2cnccn2)CC1", "properties": {"plogp": {"source": 0.54, "target": 1.56, "change": 1.02}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.08, "target": 0.35, "change": 0.27}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"source": 0.... | drd2+plogp+qed | CCOCCN1CCC(c2cnccn2)CC1 | c1ccc(OCCN2CCC(c3cnccn3)CC2)cc1 | {
"plogp": {
"source": 0.54,
"target": 1.56,
"change": 1.02
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0.08,
"target": 0.35,
"change": 0.27
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity":... | 5 | train | seen | c1ccc(OCCN2CCC(c3cnccn3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:868d3ba73056f8e9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCNC(=O)NCCN1CCN(c2ncccn2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CCc1ccccc1NC(=O)NCCN1CCN(c2ncccn2)CC1 </SMILES> | {"source_smiles": "COCCNC(=O)NCCN1CCN(c2ncccn2)CC1", "properties": {"plogp": {"source": -0.76, "target": 1.0, "change": 1.76}, "qed": {"source": 0.66, "target": 0.83, "change": 0.17}, "drd2": {"source": 0.08, "target": 0.44, "change": 0.36}, "bbbp": {"source": 0.95, "target": 0.95, "change": 0.0}, "mutagenicity": {"sou... | drd2+plogp+qed | COCCNC(=O)NCCN1CCN(c2ncccn2)CC1 | CCc1ccccc1NC(=O)NCCN1CCN(c2ncccn2)CC1 | {
"plogp": {
"source": -0.76,
"target": 1,
"change": 1.76
},
"qed": {
"source": 0.66,
"target": 0.83,
"change": 0.17
},
"drd2": {
"source": 0.08,
"target": 0.44,
"change": 0.36
},
"bbbp": {
"source": 0.95,
"target": 0.95,
"change": 0
},
"mutagenicity": {... | 4 | train | seen | CCc1ccccc1NC(=O)NCCN1CCN(c2ncccn2)CC1 | drd2+plogp+qed |
mumoinstruct:train:b0012bc0c97d10f0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1ncc2cc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)ccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> NC1CCN(Cc2ccn3ncnc(Nc4cc(Cl)cc(Cl)c4)c23)CC1 </SMILES> | {"source_smiles": "Cn1ncc2cc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)ccc21", "properties": {"plogp": {"source": 0.33, "target": 1.49, "change": 1.16}, "qed": {"source": 0.57, "target": 0.71, "change": 0.14}, "drd2": {"source": 0.07, "target": 0.29, "change": 0.22}, "bbbp": {"source": 0.96, "target": 0.99, "change": 0.03}, "mutage... | drd2+plogp+qed | Cn1ncc2cc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)ccc21 | NC1CCN(Cc2ccn3ncnc(Nc4cc(Cl)cc(Cl)c4)c23)CC1 | {
"plogp": {
"source": 0.33,
"target": 1.49,
"change": 1.16
},
"qed": {
"source": 0.57,
"target": 0.71,
"change": 0.14
},
"drd2": {
"source": 0.07,
"target": 0.29,
"change": 0.22
},
"bbbp": {
"source": 0.96,
"target": 0.99,
"change": 0.03
},
"mutagenicit... | 4 | train | seen | NC1CCN(Cc2ccn3ncnc(Nc4cc(Cl)cc(Cl)c4)c23)CC1 | drd2+plogp+qed |
mumoinstruct:train:b4320882f3375d12 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=CC(=O)[O-])CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C#N)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=CC(=O)[O-])CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -2.38, "target": -0.25, "change": 2.13}, "qed": {"source": 0.59, "target": 0.73, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.21, "change": 0.21}, "bbbp": {"source": 0.45, "target": 0.5, "change... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=CC(=O)[O-])CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C#N)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -2.38,
"target": -0.25,
"change": 2.13
},
"qed": {
"source": 0.59,
"target": 0.73,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.21,
"change": 0.21
},
"bbbp": {
"source": 0.45,
"target": 0.5,
"change": 0.05
},
"mutagenicity"... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C#N)o4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:2e90e41fec9e306f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NNC(=O)CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> Fc1ccc2c(c1)nc(N1CCN(Cc3ccccc3)CC1)c1cccn12 </SMILES> | {"source_smiles": "NNC(=O)CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1", "properties": {"plogp": {"source": -0.24, "target": 2.32, "change": 2.56}, "qed": {"source": 0.42, "target": 0.55, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.43, "change": 0.42}, "bbbp": {"source": 0.93, "target": 0.99, "change": 0.06}, "mutagenic... | drd2+plogp+qed | NNC(=O)CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1 | Fc1ccc2c(c1)nc(N1CCN(Cc3ccccc3)CC1)c1cccn12 | {
"plogp": {
"source": -0.24,
"target": 2.32,
"change": 2.56
},
"qed": {
"source": 0.42,
"target": 0.55,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.43,
"change": 0.42
},
"bbbp": {
"source": 0.93,
"target": 0.99,
"change": 0.06
},
"mutagenici... | 4 | train | seen | Fc1ccc2c(c1)nc(N1CCN(Cc3ccccc3)CC1)c1cccn12 | drd2+plogp+qed |
mumoinstruct:train:b8d437afb5e2584d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 </SMILES> | {"source_smiles": "O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.68, "target": -20.1, "change": 1.58}, "qed": {"source": 0.52, "target": 0.66, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.83, "change": 0.8}, "bbbp": {"source": 0.76, "target": 0.79, "ch... | drd2+plogp+qed | O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 | {
"plogp": {
"source": -21.68,
"target": -20.1,
"change": 1.58
},
"qed": {
"source": 0.52,
"target": 0.66,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.83,
"change": 0.8
},
"bbbp": {
"source": 0.76,
"target": 0.79,
"change": 0.03
},
"mutagenic... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 | drd2+plogp+qed |
mumoinstruct:train:8f56e19884d71fc2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC1CCc2c(N)ccc(OC)c2C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> CCNC1CCc2c(Sc3ccccc3)ccc(OC)c2C1 </SMILES> | {"source_smiles": "CCNC1CCc2c(N)ccc(OC)c2C1", "properties": {"plogp": {"source": -0.03, "target": 1.8, "change": 1.83}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.44, "target": 0.88, "change": 0.44}, "bbbp": {"source": 0.99, "target": 0.98, "change": -0.01}, "mutagenicity": {"source":... | drd2+plogp+qed | CCNC1CCc2c(N)ccc(OC)c2C1 | CCNC1CCc2c(Sc3ccccc3)ccc(OC)c2C1 | {
"plogp": {
"source": -0.03,
"target": 1.8,
"change": 1.83
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0.44,
"target": 0.88,
"change": 0.44
},
"bbbp": {
"source": 0.99,
"target": 0.98,
"change": -0.01
},
"mutagenici... | 2 | train | seen | CCNC1CCc2c(Sc3ccccc3)ccc(OC)c2C1 | drd2+plogp+qed |
mumoinstruct:train:c331cb5c1fd81da4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1C(OCc4c5ccccc5cc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314 </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)c1ccc2ccccc2c1 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1C(OCc4c5ccccc5cc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.63, "target": -18.78, "change": 5.85}, "qed": {"source": 0.32, "target": 0.51, "change": 0.19}, "drd2": {"source": 0.19, "target": 0.5, "change": 0.31}, "bbbp": {"source": 0.86, "target": 0.79,... | drd2+plogp+qed | Oc1ccc2c3c1OC1C(OCc4c5ccccc5cc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2ccccc2c1 | {
"plogp": {
"source": -24.63,
"target": -18.78,
"change": 5.85
},
"qed": {
"source": 0.32,
"target": 0.51,
"change": 0.19
},
"drd2": {
"source": 0.19,
"target": 0.5,
"change": 0.31
},
"bbbp": {
"source": 0.86,
"target": 0.79,
"change": -0.07
},
"mutagen... | 1 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2ccccc2c1 | drd2+plogp+qed |
mumoinstruct:train:8d87c9c191549946 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(CCCc2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(CCCc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(CCCc2ccccc2)CC1", "properties": {"plogp": {"source": 1.89, "target": 2.9, "change": 1.01}, "qed": {"source": 0.56, "target": 0.73, "change": 0.17}, "drd2": {"source": 0.06, "target": 0.97, "change": 0.91}, "bbbp": {"source": 0.94, "target": 0.96, "change": 0.02}, "mu... | drd2+plogp+qed | O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(CCCc2ccccc2)CC1 | O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(CCCc2ccccc2)CC1 | {
"plogp": {
"source": 1.89,
"target": 2.9,
"change": 1.01
},
"qed": {
"source": 0.56,
"target": 0.73,
"change": 0.17
},
"drd2": {
"source": 0.06,
"target": 0.97,
"change": 0.91
},
"bbbp": {
"source": 0.94,
"target": 0.96,
"change": 0.02
},
"mutagenicity... | 5 | train | seen | O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(CCCc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:4b91c0d58e068ed3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> CCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.56, "target": -18.73, "change": 5.83}, "qed": {"source": 0.32, "target": 0.64, "change": 0.32}, "drd2": {"source": 0.49, "target": 0.9, "change": 0.41}, "bbbp": {"source": 0.85, "target":... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 | CCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -24.56,
"target": -18.73,
"change": 5.83
},
"qed": {
"source": 0.32,
"target": 0.64,
"change": 0.32
},
"drd2": {
"source": 0.49,
"target": 0.9,
"change": 0.41
},
"bbbp": {
"source": 0.85,
"target": 0.98,
"change": 0.13
},
"mutageni... | 1 | train | seen | CCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:2de8f2c8b2c3e9ea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CCN(CCN(C)C)c1cccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CN(C)CCN(CCN(C)C)c1cccc(C(=O)N2CCc3ccc(O)cc3C2)c1 </SMILES> | {"source_smiles": "CN(C)CCN(CCN(C)C)c1cccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)c1", "properties": {"plogp": {"source": -0.13, "target": 0.92, "change": 1.05}, "qed": {"source": 0.54, "target": 0.72, "change": 0.18}, "drd2": {"source": 0.12, "target": 0.61, "change": 0.49}, "bbbp": {"source": 0.86, "target": 0.94, "change"... | drd2+plogp+qed | CN(C)CCN(CCN(C)C)c1cccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)c1 | CN(C)CCN(CCN(C)C)c1cccc(C(=O)N2CCc3ccc(O)cc3C2)c1 | {
"plogp": {
"source": -0.13,
"target": 0.92,
"change": 1.05
},
"qed": {
"source": 0.54,
"target": 0.72,
"change": 0.18
},
"drd2": {
"source": 0.12,
"target": 0.61,
"change": 0.49
},
"bbbp": {
"source": 0.86,
"target": 0.94,
"change": 0.08
},
"mutagenici... | 1 | train | seen | CN(C)CCN(CCN(C)C)c1cccc(C(=O)N2CCc3ccc(O)cc3C2)c1 | drd2+plogp+qed |
mumoinstruct:train:2b336d0c1693b954 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C)CC2OC)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) ... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2OC)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1", "properties": {"plogp": {"source": 0.4, "target": 1.72, "change": 1.32}, "qed": {"source": 0.39, "target": 0.51, "change": 0.12}, "drd2": {"source": 0.07, "target": 0.38, "change": 0.31}, "bbbp": {"source": 0.72, "target": 0.... | drd2+plogp+qed | COc1cc(C(=O)NC2CCN(C)CC2OC)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | {
"plogp": {
"source": 0.4,
"target": 1.72,
"change": 1.32
},
"qed": {
"source": 0.39,
"target": 0.51,
"change": 0.12
},
"drd2": {
"source": 0.07,
"target": 0.38,
"change": 0.31
},
"bbbp": {
"source": 0.72,
"target": 0.69,
"change": -0.03
},
"mutagenicit... | 2 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | drd2+plogp+qed |
mumoinstruct:train:9b8b7b2af3ea39b2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC1CC(N2CC3C(CO)C3C2)CCC1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> N#CC1CC(N2CCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 </SMILES> | {"source_smiles": "N#CC1CC(N2CC3C(CO)C3C2)CCC1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1", "properties": {"plogp": {"source": -1.08, "target": 0.0, "change": 1.08}, "qed": {"source": 0.57, "target": 0.75, "change": 0.18}, "drd2": {"source": 0.08, "target": 0.34, "change": 0.26}, "bbbp": {"source": 0.96, "target": 0.96, "chan... | drd2+plogp+qed | N#CC1CC(N2CC3C(CO)C3C2)CCC1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 | N#CC1CC(N2CCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 | {
"plogp": {
"source": -1.08,
"target": 0,
"change": 1.08
},
"qed": {
"source": 0.57,
"target": 0.75,
"change": 0.18
},
"drd2": {
"source": 0.08,
"target": 0.34,
"change": 0.26
},
"bbbp": {
"source": 0.96,
"target": 0.96,
"change": 0
},
"mutagenicity": {... | 4 | train | seen | N#CC1CC(N2CCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 | drd2+plogp+qed |
mumoinstruct:train:a4eac863d19bb3d3 | 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> CC(C)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": -18.13, "change": 10.9}, "qed": {"source": 0.25, "target": 0.45, "change": 0.2}, "drd2": {"source": 0.03, "target": 0.62, "change": 0.59}, "bbbp": {"source": ... | drd2+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.03,
"target": -18.13,
"change": 10.9
},
"qed": {
"source": 0.25,
"target": 0.45,
"change": 0.2
},
"drd2": {
"source": 0.03,
"target": 0.62,
"change": 0.59
},
"bbbp": {
"source": 0.62,
"target": 0.94,
"change": 0.32
},
"mutageni... | 4 | train | seen | CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:862058e4a8ad8be7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> O=C(Cc1ccccc1O)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 0.46, "target": 1.82, "change": 1.36}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.28, "change": 0.27}, "bbbp": {"source": 0.83, "target": 0.93, "change": 0.1}, "mutagenicity": {"... | drd2+plogp+qed | O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1 | O=C(Cc1ccccc1O)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.46,
"target": 1.82,
"change": 1.36
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.28,
"change": 0.27
},
"bbbp": {
"source": 0.83,
"target": 0.93,
"change": 0.1
},
"mutagenicity... | 2 | train | seen | O=C(Cc1ccccc1O)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:9beaf1b1206908fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c1OC1C4(OC)C=CC5(C6C(=O)N(c7ccccc7)C(=O)C64)C(C2)N(C)CCC315 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccccc4)C(C2)N(C)CCC315 </SMILES> | {"source_smiles": "COc1ccc2c3c1OC1C4(OC)C=CC5(C6C(=O)N(c7ccccc7)C(=O)C64)C(C2)N(C)CCC315", "properties": {"plogp": {"source": -28.06, "target": -26.8, "change": 1.26}, "qed": {"source": 0.49, "target": 0.71, "change": 0.22}, "drd2": {"source": 0.02, "target": 0.34, "change": 0.32}, "bbbp": {"source": 0.99, "target": 0.... | drd2+plogp+qed | COc1ccc2c3c1OC1C4(OC)C=CC5(C6C(=O)N(c7ccccc7)C(=O)C64)C(C2)N(C)CCC315 | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccccc4)C(C2)N(C)CCC315 | {
"plogp": {
"source": -28.06,
"target": -26.8,
"change": 1.26
},
"qed": {
"source": 0.49,
"target": 0.71,
"change": 0.22
},
"drd2": {
"source": 0.02,
"target": 0.34,
"change": 0.32
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicit... | 1 | train | seen | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccccc4)C(C2)N(C)CCC315 | drd2+plogp+qed |
mumoinstruct:train:05267c5676ec9ced | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1C(c2ccc([S+](C)[O-])cc2)CC2CCC1N2C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COC(=O)C1C(c2ccc(O)cc2)CC2CCC1N2C </SMILES> | {"source_smiles": "COC(=O)C1C(c2ccc([S+](C)[O-])cc2)CC2CCC1N2C", "properties": {"plogp": {"source": -2.34, "target": -1.28, "change": 1.06}, "qed": {"source": 0.63, "target": 0.84, "change": 0.21}, "drd2": {"source": 0.08, "target": 0.31, "change": 0.23}, "bbbp": {"source": 0.95, "target": 0.95, "change": 0.0}, "mutage... | drd2+plogp+qed | COC(=O)C1C(c2ccc([S+](C)[O-])cc2)CC2CCC1N2C | COC(=O)C1C(c2ccc(O)cc2)CC2CCC1N2C | {
"plogp": {
"source": -2.34,
"target": -1.28,
"change": 1.06
},
"qed": {
"source": 0.63,
"target": 0.84,
"change": 0.21
},
"drd2": {
"source": 0.08,
"target": 0.31,
"change": 0.23
},
"bbbp": {
"source": 0.95,
"target": 0.95,
"change": 0
},
"mutagenicity... | 4 | train | seen | COC(=O)C1C(c2ccc(O)cc2)CC2CCC1N2C | drd2+plogp+qed |
mumoinstruct:train:8db0f054133ec46f | 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)c2cc(F)ccc12 </SMILES> | {"source_smiles": "CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1", "properties": {"plogp": {"source": -0.44, "target": 1.01, "change": 1.45}, "qed": {"source": 0.28, "target": 0.45, "change": 0.17}, "drd2": {"source": 0.19, "target": 0.91, "change": 0.72}, "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)c2cc(F)ccc12 | {
"plogp": {
"source": -0.44,
"target": 1.01,
"change": 1.45
},
"qed": {
"source": 0.28,
"target": 0.45,
"change": 0.17
},
"drd2": {
"source": 0.19,
"target": 0.91,
"change": 0.72
},
"bbbp": {
"source": 0.17,
"target": 0.6,
"change": 0.43
},
"mutagenicit... | 0 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 | drd2+plogp+qed |
mumoinstruct:train:1c92f7f6a17b9b2f | 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> Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -25.95, "change": 3.23}, "qed": {"source": 0.16, "target": 0.6, "change": 0.44}, "drd2": {"source": 0.03, "target": 0.98, "change": 0.95}, "bbbp": {"source... | drd2+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.18,
"target": -25.95,
"change": 3.23
},
"qed": {
"source": 0.16,
"target": 0.6,
"change": 0.44
},
"drd2": {
"source": 0.03,
"target": 0.98,
"change": 0.95
},
"bbbp": {
"source": 0.3,
"target": 0.97,
"change": 0.67
},
"mutagenic... | 2 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:b0c89b49dbfd9dc8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCn4cnnc4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCn4cnnc4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.51, "target": 1.52, "change": 1.01}, "qed": {"source": 0.44, "target": 0.54, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.46, "change": 0.45}, "bbbp": {"source": 0.52, "target": 0.79, "change": ... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCn4cnnc4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.51,
"target": 1.52,
"change": 1.01
},
"qed": {
"source": 0.44,
"target": 0.54,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.46,
"change": 0.45
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenicity... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:5b591a018d7c931b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)NCCNCC(O)COc1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> OC(CNCCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "NC(=O)NCCNCC(O)COc1ccccc1", "properties": {"plogp": {"source": -0.98, "target": 1.25, "change": 2.23}, "qed": {"source": 0.48, "target": 0.66, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.53, "change": 0.53}, "bbbp": {"source": 0.88, "target": 0.51, "change": -0.37}, "mutagenicity": {"source"... | drd2+plogp+qed | NC(=O)NCCNCC(O)COc1ccccc1 | OC(CNCCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.98,
"target": 1.25,
"change": 2.23
},
"qed": {
"source": 0.48,
"target": 0.66,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0.53,
"change": 0.53
},
"bbbp": {
"source": 0.88,
"target": 0.51,
"change": -0.37
},
"mutagenicity... | 5 | train | seen | OC(CNCCCOc1ccccc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:21afca64f5d23c0f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(N)nc(CC2CNCC2NCCN)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> Cc1cc(N)nc(CC2CNCC2NCCCc2ccccc2)c1 </SMILES> | {"source_smiles": "Cc1cc(N)nc(CC2CNCC2NCCN)c1", "properties": {"plogp": {"source": -2.55, "target": -0.17, "change": 2.38}, "qed": {"source": 0.57, "target": 0.68, "change": 0.11}, "drd2": {"source": 0.1, "target": 0.45, "change": 0.35}, "bbbp": {"source": 0.75, "target": 0.94, "change": 0.19}, "mutagenicity": {"source... | drd2+plogp+qed | Cc1cc(N)nc(CC2CNCC2NCCN)c1 | Cc1cc(N)nc(CC2CNCC2NCCCc2ccccc2)c1 | {
"plogp": {
"source": -2.55,
"target": -0.17,
"change": 2.38
},
"qed": {
"source": 0.57,
"target": 0.68,
"change": 0.11
},
"drd2": {
"source": 0.1,
"target": 0.45,
"change": 0.35
},
"bbbp": {
"source": 0.75,
"target": 0.94,
"change": 0.19
},
"mutagenici... | 5 | train | seen | Cc1cc(N)nc(CC2CNCC2NCCCc2ccccc2)c1 | drd2+plogp+qed |
mumoinstruct:train:c7542375425a1c7d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1nnnn1-c1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "CCCc1nnnn1-c1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1", "properties": {"plogp": {"source": 0.49, "target": 1.53, "change": 1.04}, "qed": {"source": 0.6, "target": 0.83, "change": 0.23}, "drd2": {"source": 0.05, "target": 0.7, "change": 0.65}, "bbbp": {"source": 0.83, "target": 0.97, "change": 0.14}, "mutagenic... | drd2+plogp+qed | CCCc1nnnn1-c1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1 | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.49,
"target": 1.53,
"change": 1.04
},
"qed": {
"source": 0.6,
"target": 0.83,
"change": 0.23
},
"drd2": {
"source": 0.05,
"target": 0.7,
"change": 0.65
},
"bbbp": {
"source": 0.83,
"target": 0.97,
"change": 0.14
},
"mutagenicity"... | 4 | train | seen | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:ee2303519fc9a44c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(COc1ccc(F)cc1)CN1CCN(CC(O)COc2ccc(F)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> OC(COc1ccc(F)cc1)CN1CCN(Cc2cccc(Cl)c2)CC1 </SMILES> | {"source_smiles": "OC(COc1ccc(F)cc1)CN1CCN(CC(O)COc2ccc(F)cc2)CC1", "properties": {"plogp": {"source": -0.01, "target": 1.43, "change": 1.44}, "qed": {"source": 0.61, "target": 0.8, "change": 0.19}, "drd2": {"source": 0.04, "target": 0.27, "change": 0.23}, "bbbp": {"source": 0.72, "target": 0.93, "change": 0.21}, "muta... | drd2+plogp+qed | OC(COc1ccc(F)cc1)CN1CCN(CC(O)COc2ccc(F)cc2)CC1 | OC(COc1ccc(F)cc1)CN1CCN(Cc2cccc(Cl)c2)CC1 | {
"plogp": {
"source": -0.01,
"target": 1.43,
"change": 1.44
},
"qed": {
"source": 0.61,
"target": 0.8,
"change": 0.19
},
"drd2": {
"source": 0.04,
"target": 0.27,
"change": 0.23
},
"bbbp": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"mutagenicit... | 5 | train | seen | OC(COc1ccc(F)cc1)CN1CCN(Cc2cccc(Cl)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:c7cf005380165662 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NN=CO)cn1c23 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccco4)cn1c23 </SMILES> | {"source_smiles": "CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NN=CO)cn1c23", "properties": {"plogp": {"source": -1.34, "target": -0.07, "change": 1.27}, "qed": {"source": 0.45, "target": 0.67, "change": 0.22}, "drd2": {"source": 0.09, "target": 0.32, "change": 0.23}, "bbbp": {"source": 0.25, "target": 0.58, "change": 0.33... | drd2+plogp+qed | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NN=CO)cn1c23 | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccco4)cn1c23 | {
"plogp": {
"source": -1.34,
"target": -0.07,
"change": 1.27
},
"qed": {
"source": 0.45,
"target": 0.67,
"change": 0.22
},
"drd2": {
"source": 0.09,
"target": 0.32,
"change": 0.23
},
"bbbp": {
"source": 0.25,
"target": 0.58,
"change": 0.33
},
"mutagenic... | 5 | train | seen | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccco4)cn1c23 | drd2+plogp+qed |
mumoinstruct:train:6c5b03c89085432f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2=NN </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> C=C1CCC2C3CCc4cc(O)ccc4C3CCC12C </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1CCC2=NN", "properties": {"plogp": {"source": -0.01, "target": 1.08, "change": 1.09}, "qed": {"source": 0.57, "target": 0.67, "change": 0.1}, "drd2": {"source": 0.1, "target": 0.37, "change": 0.27}, "bbbp": {"source": 0.76, "target": 0.73, "change": -0.03}, "mutagenicity": {"s... | drd2+plogp+qed | CC12CCC3c4ccc(O)cc4CCC3C1CCC2=NN | C=C1CCC2C3CCc4cc(O)ccc4C3CCC12C | {
"plogp": {
"source": -0.01,
"target": 1.08,
"change": 1.09
},
"qed": {
"source": 0.57,
"target": 0.67,
"change": 0.1
},
"drd2": {
"source": 0.1,
"target": 0.37,
"change": 0.27
},
"bbbp": {
"source": 0.76,
"target": 0.73,
"change": -0.03
},
"mutagenicit... | 4 | train | seen | C=C1CCC2C3CCc4cc(O)ccc4C3CCC12C | drd2+plogp+qed |
mumoinstruct:train:1ae130a8781cb665 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1", "properties": {"plogp": {"source": 0.79, "target": 3.34, "change": 2.55}, "qed": {"source": 0.22, "target": 0.46, "change": 0.24}, "drd2": {"source": 0.07, "target": 0.73, "change": 0.66}, "bbbp": {"source": 0.95, "target": 0.97, "chan... | drd2+plogp+qed | Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 | Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 0.79,
"target": 3.34,
"change": 2.55
},
"qed": {
"source": 0.22,
"target": 0.46,
"change": 0.24
},
"drd2": {
"source": 0.07,
"target": 0.73,
"change": 0.66
},
"bbbp": {
"source": 0.95,
"target": 0.97,
"change": 0.02
},
"mutagenicit... | 0 | train | seen | Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 | drd2+plogp+qed |
mumoinstruct:train:1ac60d101f06f3f6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccc(Cl)cc1)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> O=C(c1ccc(Cl)cc1)C1CCN(CCc2ccc(Cl)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "O=C(c1ccc(Cl)cc1)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 2.86, "target": 3.86, "change": 1.0}, "qed": {"source": 0.43, "target": 0.6, "change": 0.17}, "drd2": {"source": 0.03, "target": 0.78, "change": 0.75}, "bbbp": {"source": 0.98, "target": 0.98, "change": 0.0}, "mu... | drd2+plogp+qed | O=C(c1ccc(Cl)cc1)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1 | O=C(c1ccc(Cl)cc1)C1CCN(CCc2ccc(Cl)c(Cl)c2)CC1 | {
"plogp": {
"source": 2.86,
"target": 3.86,
"change": 1
},
"qed": {
"source": 0.43,
"target": 0.6,
"change": 0.17
},
"drd2": {
"source": 0.03,
"target": 0.78,
"change": 0.75
},
"bbbp": {
"source": 0.98,
"target": 0.98,
"change": 0
},
"mutagenicity": {
... | 5 | train | seen | O=C(c1ccc(Cl)cc1)C1CCN(CCc2ccc(Cl)c(Cl)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:688b782a3d34c800 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC5CN(S(C)(=O)=O)CC5C4)n3)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(N(C)C)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC5CN(S(C)(=O)=O)CC5C4)n3)cc2)CC1", "properties": {"plogp": {"source": -1.46, "target": -0.27, "change": 1.19}, "qed": {"source": 0.5, "target": 0.61, "change": 0.11}, "drd2": {"source": 0.09, "target": 0.38, "change": 0.29}, "bbbp": {"source": 0.61, "target": 0.76... | drd2+plogp+qed | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC5CN(S(C)(=O)=O)CC5C4)n3)cc2)CC1 | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(N(C)C)C4)n3)cc2)CC1 | {
"plogp": {
"source": -1.46,
"target": -0.27,
"change": 1.19
},
"qed": {
"source": 0.5,
"target": 0.61,
"change": 0.11
},
"drd2": {
"source": 0.09,
"target": 0.38,
"change": 0.29
},
"bbbp": {
"source": 0.61,
"target": 0.76,
"change": 0.15
},
"mutagenici... | 5 | train | seen | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(N(C)C)C4)n3)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:55f796b7c53b3c6c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCN1CCN(CC(O)COCC2COc3ccccc3O2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> OC(COCC1COc2ccccc2O1)CN1CCN(c2ccccc2)CC1 </SMILES> | {"source_smiles": "OCCN1CCN(CC(O)COCC2COc3ccccc3O2)CC1", "properties": {"plogp": {"source": -1.71, "target": 0.01, "change": 1.72}, "qed": {"source": 0.67, "target": 0.79, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.58, "change": 0.57}, "bbbp": {"source": 0.81, "target": 0.94, "change": 0.13}, "mutagenicity":... | drd2+plogp+qed | OCCN1CCN(CC(O)COCC2COc3ccccc3O2)CC1 | OC(COCC1COc2ccccc2O1)CN1CCN(c2ccccc2)CC1 | {
"plogp": {
"source": -1.71,
"target": 0.01,
"change": 1.72
},
"qed": {
"source": 0.67,
"target": 0.79,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.58,
"change": 0.57
},
"bbbp": {
"source": 0.81,
"target": 0.94,
"change": 0.13
},
"mutagenici... | 1 | train | seen | OC(COCC1COc2ccccc2O1)CN1CCN(c2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:c656450557efe1ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CNC(=O)NC12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CNC(=O)NC12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -7.73, "target": -0.6, "change": 7.13}, "qed": {"source": 0.45, "target": 0.78, "change": 0.33}, "drd2": {"source": 0.02, "target": 0.37, "change": 0.35}, "bbbp": {"source": 0.68, "target": 0.69, ... | drd2+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CNC(=O)NC12CC3CC(CC(C3)C1)C2 | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | {
"plogp": {
"source": -7.73,
"target": -0.6,
"change": 7.13
},
"qed": {
"source": 0.45,
"target": 0.78,
"change": 0.33
},
"drd2": {
"source": 0.02,
"target": 0.37,
"change": 0.35
},
"bbbp": {
"source": 0.68,
"target": 0.69,
"change": 0.01
},
"mutagenici... | 1 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | drd2+plogp+qed |
mumoinstruct:train:75393c236d2c302b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)C2CCC1(CS(=O)(=O)NC(=O)c1ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc1)C(=O)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "CC1(C)C2CCC1(CS(=O)(=O)NC(=O)c1ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc1)C(=O)C2", "properties": {"plogp": {"source": 1.19, "target": 2.39, "change": 1.2}, "qed": {"source": 0.34, "target": 0.57, "change": 0.23}, "drd2": {"source": 0.14, "target": 0.42, "change": 0.28}, "bbbp": {"source": 0.87, "targe... | drd2+plogp+qed | CC1(C)C2CCC1(CS(=O)(=O)NC(=O)c1ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc1)C(=O)C2 | CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | {
"plogp": {
"source": 1.19,
"target": 2.39,
"change": 1.2
},
"qed": {
"source": 0.34,
"target": 0.57,
"change": 0.23
},
"drd2": {
"source": 0.14,
"target": 0.42,
"change": 0.28
},
"bbbp": {
"source": 0.87,
"target": 0.86,
"change": -0.01
},
"mutagenicit... | 0 | train | seen | CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:3ec83dc9af46bc95 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1)N1CCOCC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> OC(COc1ccc(Cl)cc1)CN1CCN(c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1)N1CCOCC1", "properties": {"plogp": {"source": -0.07, "target": 1.49, "change": 1.56}, "qed": {"source": 0.61, "target": 0.85, "change": 0.24}, "drd2": {"source": 0.05, "target": 0.41, "change": 0.36}, "bbbp": {"source": 0.42, "target": 0.92, "change": 0.... | drd2+plogp+qed | O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1)N1CCOCC1 | OC(COc1ccc(Cl)cc1)CN1CCN(c2ccc(F)cc2)CC1 | {
"plogp": {
"source": -0.07,
"target": 1.49,
"change": 1.56
},
"qed": {
"source": 0.61,
"target": 0.85,
"change": 0.24
},
"drd2": {
"source": 0.05,
"target": 0.41,
"change": 0.36
},
"bbbp": {
"source": 0.42,
"target": 0.92,
"change": 0.5
},
"mutagenicit... | 4 | train | seen | OC(COc1ccc(Cl)cc1)CN1CCN(c2ccc(F)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:8dfdc65fb8249cb2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(N2CCN(CCNS(C)(=O)=O)CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCc1ncnc(N2CCN(C3CCN(C)CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(N2CCN(CCNS(C)(=O)=O)CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -1.24, "target": -0.16, "change": 1.08}, "qed": {"source": 0.62, "target": 0.78, "change": 0.16}, "drd2": {"source": 0.14, "target": 0.7, "change": 0.56}, "bbbp": {"source": 0.65, "target": 0.85, "change": 0.2}, "m... | drd2+plogp+qed | CCc1ncnc(N2CCN(CCNS(C)(=O)=O)CC2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(N2CCN(C3CCN(C)CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -1.24,
"target": -0.16,
"change": 1.08
},
"qed": {
"source": 0.62,
"target": 0.78,
"change": 0.16
},
"drd2": {
"source": 0.14,
"target": 0.7,
"change": 0.56
},
"bbbp": {
"source": 0.65,
"target": 0.85,
"change": 0.2
},
"mutagenicit... | 0 | train | seen | CCc1ncnc(N2CCN(C3CCN(C)CC3)CC2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:e355b684ca160720 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=CNCCNCC(O)COc1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> OC(CNCCSc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=CNCCNCC(O)COc1ccccc1", "properties": {"plogp": {"source": -1.17, "target": 1.29, "change": 2.46}, "qed": {"source": 0.41, "target": 0.55, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.3, "change": 0.3}, "bbbp": {"source": 0.74, "target": 0.49, "change": -0.25}, "mutagenicity": {"source": 0.3... | drd2+plogp+qed | O=CNCCNCC(O)COc1ccccc1 | OC(CNCCSc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -1.17,
"target": 1.29,
"change": 2.46
},
"qed": {
"source": 0.41,
"target": 0.55,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.3,
"change": 0.3
},
"bbbp": {
"source": 0.74,
"target": 0.49,
"change": -0.25
},
"mutagenicity":... | 4 | train | seen | OC(CNCCSc1ccccc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:b05eee78a1cf8a4d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)CNC(=O)CCc1coc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl </SMILES> | {"source_smiles": "CCOC(=O)CNC(=O)CCc1coc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12", "properties": {"plogp": {"source": 2.35, "target": 3.4, "change": 1.05}, "qed": {"source": 0.24, "target": 0.44, "change": 0.2}, "drd2": {"source": 0.03, "target": 0.32, "change": 0.29}, "bbbp": {"source": 0.79, "target": 0.95,... | drd2+plogp+qed | CCOC(=O)CNC(=O)CCc1coc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12 | CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl | {
"plogp": {
"source": 2.35,
"target": 3.4,
"change": 1.05
},
"qed": {
"source": 0.24,
"target": 0.44,
"change": 0.2
},
"drd2": {
"source": 0.03,
"target": 0.32,
"change": 0.29
},
"bbbp": {
"source": 0.79,
"target": 0.95,
"change": 0.16
},
"mutagenicity"... | 5 | train | seen | CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl | drd2+plogp+qed |
mumoinstruct:train:7e54d13b37afe2e8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccc([N+](=O)[O-])c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccc([N+](=O)[O-])c1", "properties": {"plogp": {"source": -19.76, "target": -18.74, "change": 1.02}, "qed": {"source": 0.43, "target": 0.57, "change": 0.14}, "drd2": {"source": 0.4, "target": 0.95, "change": 0.55}, "bbbp": {"source": 0.75, "target": 0... | drd2+plogp+qed | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccc([N+](=O)[O-])c1 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": -19.76,
"target": -18.74,
"change": 1.02
},
"qed": {
"source": 0.43,
"target": 0.57,
"change": 0.14
},
"drd2": {
"source": 0.4,
"target": 0.95,
"change": 0.55
},
"bbbp": {
"source": 0.75,
"target": 0.78,
"change": 0.03
},
"mutageni... | 4 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)c(Cl)c1 | drd2+plogp+qed |
mumoinstruct:train:f4aff7cd54af0095 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC=C(c2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a ... | <SMILES> CN1CC=C(c2cccc(Cc3ccccc3)c2)CC1 </SMILES> | {"source_smiles": "CN1CC=C(c2ccccc2)CC1", "properties": {"plogp": {"source": 1.45, "target": 2.51, "change": 1.06}, "qed": {"source": 0.63, "target": 0.81, "change": 0.18}, "drd2": {"source": 0.1, "target": 0.54, "change": 0.44}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"source": 0.21, ... | drd2+plogp+qed | CN1CC=C(c2ccccc2)CC1 | CN1CC=C(c2cccc(Cc3ccccc3)c2)CC1 | {
"plogp": {
"source": 1.45,
"target": 2.51,
"change": 1.06
},
"qed": {
"source": 0.63,
"target": 0.81,
"change": 0.18
},
"drd2": {
"source": 0.1,
"target": 0.54,
"change": 0.44
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity": ... | 2 | train | seen | CN1CC=C(c2cccc(Cc3ccccc3)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:f93aae55e700beba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CC(=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": 2.5, "change": 7.2}, "qed": {"source": 0.48, "target": 0.83, "change": 0.35}, "drd2": {"source": 0.04, "target": 0.94, "change": 0.9}, "bbbp": {"source": 0.94, "target": 0.99, "change": ... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | {
"plogp": {
"source": -4.7,
"target": 2.5,
"change": 7.2
},
"qed": {
"source": 0.48,
"target": 0.83,
"change": 0.35
},
"drd2": {
"source": 0.04,
"target": 0.94,
"change": 0.9
},
"bbbp": {
"source": 0.94,
"target": 0.99,
"change": 0.05
},
"mutagenicity":... | 5 | train | seen | CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:927948c5e3267bd3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [O-][S+](CCNCC(O)COc1ccccc1)c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> OC(CNCCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "[O-][S+](CCNCC(O)COc1ccccc1)c1ccccc1", "properties": {"plogp": {"source": -0.72, "target": 1.25, "change": 1.97}, "qed": {"source": 0.55, "target": 0.66, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.53, "change": 0.52}, "bbbp": {"source": 0.47, "target": 0.51, "change": 0.04}, "mutagenicity"... | drd2+plogp+qed | [O-][S+](CCNCC(O)COc1ccccc1)c1ccccc1 | OC(CNCCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.72,
"target": 1.25,
"change": 1.97
},
"qed": {
"source": 0.55,
"target": 0.66,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.53,
"change": 0.52
},
"bbbp": {
"source": 0.47,
"target": 0.51,
"change": 0.04
},
"mutagenici... | 4 | train | seen | OC(CNCCCOc1ccccc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:d5b0aad43f25dce7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC2Nc3ccc(CC(=O)[O-])cc3C2C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> O=C([O-])Cc1ccc2c(c1)C1CN(Cc3ccccc3)CCC1N2 </SMILES> | {"source_smiles": "CN1CCC2Nc3ccc(CC(=O)[O-])cc3C2C1", "properties": {"plogp": {"source": -2.26, "target": -0.66, "change": 1.6}, "qed": {"source": 0.81, "target": 0.93, "change": 0.12}, "drd2": {"source": 0.1, "target": 0.5, "change": 0.4}, "bbbp": {"source": 0.93, "target": 0.95, "change": 0.02}, "mutagenicity": {"sou... | drd2+plogp+qed | CN1CCC2Nc3ccc(CC(=O)[O-])cc3C2C1 | O=C([O-])Cc1ccc2c(c1)C1CN(Cc3ccccc3)CCC1N2 | {
"plogp": {
"source": -2.26,
"target": -0.66,
"change": 1.6
},
"qed": {
"source": 0.81,
"target": 0.93,
"change": 0.12
},
"drd2": {
"source": 0.1,
"target": 0.5,
"change": 0.4
},
"bbbp": {
"source": 0.93,
"target": 0.95,
"change": 0.02
},
"mutagenicity"... | 4 | train | seen | O=C([O-])Cc1ccc2c(c1)C1CN(Cc3ccccc3)CCC1N2 | drd2+plogp+qed |
mumoinstruct:train:757c7f9cf5af7f9c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC2CC(C1)c1cccc(=O)n1C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> Cc1ccc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc1 </SMILES> | {"source_smiles": "CN1CC2CC(C1)c1cccc(=O)n1C2", "properties": {"plogp": {"source": -8.97, "target": -7.24, "change": 1.73}, "qed": {"source": 0.63, "target": 0.85, "change": 0.22}, "drd2": {"source": 0.05, "target": 0.32, "change": 0.27}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"source... | drd2+plogp+qed | CN1CC2CC(C1)c1cccc(=O)n1C2 | Cc1ccc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc1 | {
"plogp": {
"source": -8.97,
"target": -7.24,
"change": 1.73
},
"qed": {
"source": 0.63,
"target": 0.85,
"change": 0.22
},
"drd2": {
"source": 0.05,
"target": 0.32,
"change": 0.27
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity... | 4 | train | seen | Cc1ccc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc1 | drd2+plogp+qed |
mumoinstruct:train:a5fb8ae8991cff24 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=C1CC(CN2CCC3(C)c4cc(O)ccc4CC2C3C)OC1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC1C2Cc3ccc(O)cc3C1(C)CCN2Cc1ccccc1 </SMILES> | {"source_smiles": "C=C1CC(CN2CCC3(C)c4cc(O)ccc4CC2C3C)OC1=O", "properties": {"plogp": {"source": -1.63, "target": 0.35, "change": 1.98}, "qed": {"source": 0.67, "target": 0.9, "change": 0.23}, "drd2": {"source": 0.17, "target": 0.55, "change": 0.38}, "bbbp": {"source": 0.96, "target": 0.99, "change": 0.03}, "mutagenici... | drd2+plogp+qed | C=C1CC(CN2CCC3(C)c4cc(O)ccc4CC2C3C)OC1=O | CC1C2Cc3ccc(O)cc3C1(C)CCN2Cc1ccccc1 | {
"plogp": {
"source": -1.63,
"target": 0.35,
"change": 1.98
},
"qed": {
"source": 0.67,
"target": 0.9,
"change": 0.23
},
"drd2": {
"source": 0.17,
"target": 0.55,
"change": 0.38
},
"bbbp": {
"source": 0.96,
"target": 0.99,
"change": 0.03
},
"mutagenicit... | 1 | train | seen | CC1C2Cc3ccc(O)cc3C1(C)CCN2Cc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:04d230dbff93454c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2c[nH]cn2)CC1 </SMILES> | {"source_smiles": "CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1", "properties": {"plogp": {"source": -0.48, "target": 0.57, "change": 1.05}, "qed": {"source": 0.61, "target": 0.78, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.33, "change": 0.32}, "bbbp": {"source": 0.98, "target": 0.97, "change": -0.01}, "... | drd2+plogp+qed | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1 | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2c[nH]cn2)CC1 | {
"plogp": {
"source": -0.48,
"target": 0.57,
"change": 1.05
},
"qed": {
"source": 0.61,
"target": 0.78,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.33,
"change": 0.32
},
"bbbp": {
"source": 0.98,
"target": 0.97,
"change": -0.01
},
"mutagenic... | 1 | train | seen | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2c[nH]cn2)CC1 | drd2+plogp+qed |
mumoinstruct:train:6e3365ad5d32634b | 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> CS(=O)(=O)CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.7, "target": 1.57, "change": 6.27}, "qed": {"source": 0.48, "target": 0.7, "change": 0.22}, "drd2": {"source": 0.04, "target": 0.57, "change": 0.53}, "bbbp": {"source": 0.94, "target": 0.98, "change"... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | CS(=O)(=O)CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | {
"plogp": {
"source": -4.7,
"target": 1.57,
"change": 6.27
},
"qed": {
"source": 0.48,
"target": 0.7,
"change": 0.22
},
"drd2": {
"source": 0.04,
"target": 0.57,
"change": 0.53
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenicity... | 4 | train | seen | CS(=O)(=O)CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:30d55e1c7f1801f5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.27, "target": 1.34, "change": 1.61}, "qed": {"source": 0.69, "target": 0.84, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.62, "change": 0.6}, "bbbp": {"source": 0.68, "target": 0.94, "change": 0.26}, "mu... | drd2+plogp+qed | COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": -0.27,
"target": 1.34,
"change": 1.61
},
"qed": {
"source": 0.69,
"target": 0.84,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.62,
"change": 0.6
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenicit... | 5 | train | seen | COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | drd2+plogp+qed |
mumoinstruct:train:1827d7a649cca6de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCC(=O)OCOC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CNCC(=O)OCOC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1", "properties": {"plogp": {"source": -0.41, "target": 0.83, "change": 1.24}, "qed": {"source": 0.45, "target": 0.82, "change": 0.37}, "drd2": {"source": 0.01, "target": 0.4, "change": 0.39}, "bbbp": {"source": 0.4, "target": 0.61, "change":... | drd2+plogp+qed | CNCC(=O)OCOC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.41,
"target": 0.83,
"change": 1.24
},
"qed": {
"source": 0.45,
"target": 0.82,
"change": 0.37
},
"drd2": {
"source": 0.01,
"target": 0.4,
"change": 0.39
},
"bbbp": {
"source": 0.4,
"target": 0.61,
"change": 0.21
},
"mutagenicity... | 4 | train | seen | C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:b71d120e46c9b92d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(-n2cnn(CCCN3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)c2=O)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> OC(CN1CCN(CCCOc2ccc(F)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "Cc1ccc(-n2cnn(CCCN3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)c2=O)cc1", "properties": {"plogp": {"source": -0.69, "target": 0.35, "change": 1.04}, "qed": {"source": 0.33, "target": 0.46, "change": 0.13}, "drd2": {"source": 0.1, "target": 0.74, "change": 0.64}, "bbbp": {"source": 0.61, "target": 0.75, "chan... | drd2+plogp+qed | Cc1ccc(-n2cnn(CCCN3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)c2=O)cc1 | OC(CN1CCN(CCCOc2ccc(F)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": -0.69,
"target": 0.35,
"change": 1.04
},
"qed": {
"source": 0.33,
"target": 0.46,
"change": 0.13
},
"drd2": {
"source": 0.1,
"target": 0.74,
"change": 0.64
},
"bbbp": {
"source": 0.61,
"target": 0.75,
"change": 0.14
},
"mutagenicit... | 2 | train | seen | OC(CN1CCN(CCCOc2ccc(F)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F | drd2+plogp+qed |
mumoinstruct:train:7809d35575f36d36 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC1=CC2C3Cc4ccc(OC)c(OCc5cn(Cc6ccc(C#N)cc6)nn5)c4C2(CCN3C)CC1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> COC1=CC2C3Cc4ccc(OC)c(OCc5ccc(Br)cc5)c4C2(CCN3C)CC1=O </SMILES> | {"source_smiles": "COC1=CC2C3Cc4ccc(OC)c(OCc5cn(Cc6ccc(C#N)cc6)nn5)c4C2(CCN3C)CC1=O", "properties": {"plogp": {"source": -8.18, "target": -6.96, "change": 1.22}, "qed": {"source": 0.46, "target": 0.6, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.44, "change": 0.41}, "bbbp": {"source": 0.8, "target": 0.98, "cha... | drd2+plogp+qed | COC1=CC2C3Cc4ccc(OC)c(OCc5cn(Cc6ccc(C#N)cc6)nn5)c4C2(CCN3C)CC1=O | COC1=CC2C3Cc4ccc(OC)c(OCc5ccc(Br)cc5)c4C2(CCN3C)CC1=O | {
"plogp": {
"source": -8.18,
"target": -6.96,
"change": 1.22
},
"qed": {
"source": 0.46,
"target": 0.6,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.44,
"change": 0.41
},
"bbbp": {
"source": 0.8,
"target": 0.98,
"change": 0.18
},
"mutagenicit... | 1 | train | seen | COC1=CC2C3Cc4ccc(OC)c(OCc5ccc(Br)cc5)c4C2(CCN3C)CC1=O | drd2+plogp+qed |
mumoinstruct:train:03995e5371ec342c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (pena... | <SMILES> Oc1ccc2c3c1OC1c4c(c5ccccc5n4CCCF)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.47, "target": -25.64, "change": 2.83}, "qed": {"source": 0.3, "target": 0.58, "change": 0.28}, "drd2": {"source": 0.04, "target": 0.85, "change": 0.81}, "bbbp": {"source": 0.... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4c(c5ccccc5n4CCCF)CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.47,
"target": -25.64,
"change": 2.83
},
"qed": {
"source": 0.3,
"target": 0.58,
"change": 0.28
},
"drd2": {
"source": 0.04,
"target": 0.85,
"change": 0.81
},
"bbbp": {
"source": 0.64,
"target": 0.99,
"change": 0.35
},
"mutageni... | 1 | train | seen | Oc1ccc2c3c1OC1c4c(c5ccccc5n4CCCF)CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:715fced175ae6e86 | 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> Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -25.66, "change": 3.52}, "qed": {"source": 0.16, "target": 0.5, "change": 0.34}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source... | drd2+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.18,
"target": -25.66,
"change": 3.52
},
"qed": {
"source": 0.16,
"target": 0.5,
"change": 0.34
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.3,
"target": 0.96,
"change": 0.66
},
"mutagenic... | 0 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:5a8c5500ac3a6720 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOCCN1CCN(c2cccccc2=O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> O=c1cccccc1N1CCN(CCc2ccccc2)CC1 </SMILES> | {"source_smiles": "CCOCCN1CCN(c2cccccc2=O)CC1", "properties": {"plogp": {"source": -2.91, "target": -1.83, "change": 1.08}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.78, "change": 0.78}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"source"... | drd2+plogp+qed | CCOCCN1CCN(c2cccccc2=O)CC1 | O=c1cccccc1N1CCN(CCc2ccccc2)CC1 | {
"plogp": {
"source": -2.91,
"target": -1.83,
"change": 1.08
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.78,
"change": 0.78
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity": ... | 4 | train | seen | O=c1cccccc1N1CCN(CCc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:d1ab4cda8d99419a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)N(CN1C2CCC1C(c1cccs1)C(C(=O)OC)C2)NC(=O)OC </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COC(=O)C1CC2CCC(C1c1cccs1)N2Cc1ccccc1 </SMILES> | {"source_smiles": "CCOC(=O)N(CN1C2CCC1C(c1cccs1)C(C(=O)OC)C2)NC(=O)OC", "properties": {"plogp": {"source": -1.99, "target": -0.06, "change": 1.93}, "qed": {"source": 0.44, "target": 0.79, "change": 0.35}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.93, "target": 0.99, "change": 0.06},... | drd2+plogp+qed | CCOC(=O)N(CN1C2CCC1C(c1cccs1)C(C(=O)OC)C2)NC(=O)OC | COC(=O)C1CC2CCC(C1c1cccs1)N2Cc1ccccc1 | {
"plogp": {
"source": -1.99,
"target": -0.06,
"change": 1.93
},
"qed": {
"source": 0.44,
"target": 0.79,
"change": 0.35
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.93,
"target": 0.99,
"change": 0.06
},
"mutagenic... | 1 | train | seen | COC(=O)C1CC2CCC(C1c1cccs1)N2Cc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:1f14148596e5d8ba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c(c1)CCC(NCCO)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> COc1ccc2c(c1)CCC(NCc1ccccc1)C2 </SMILES> | {"source_smiles": "COc1ccc2c(c1)CCC(NCCO)C2", "properties": {"plogp": {"source": -0.12, "target": 1.77, "change": 1.89}, "qed": {"source": 0.8, "target": 0.92, "change": 0.12}, "drd2": {"source": 0.4, "target": 0.97, "change": 0.57}, "bbbp": {"source": 0.92, "target": 0.98, "change": 0.06}, "mutagenicity": {"source": 0... | drd2+plogp+qed | COc1ccc2c(c1)CCC(NCCO)C2 | COc1ccc2c(c1)CCC(NCc1ccccc1)C2 | {
"plogp": {
"source": -0.12,
"target": 1.77,
"change": 1.89
},
"qed": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"drd2": {
"source": 0.4,
"target": 0.97,
"change": 0.57
},
"bbbp": {
"source": 0.92,
"target": 0.98,
"change": 0.06
},
"mutagenicity... | 4 | train | seen | COc1ccc2c(c1)CCC(NCc1ccccc1)C2 | drd2+plogp+qed |
mumoinstruct:train:df607cc0768f5ab6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(O)c1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 </SMILES> | {"source_smiles": "NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.27, "target": -19.8, "change": 1.47}, "qed": {"source": 0.35, "target": 0.51, "change": 0.16}, "drd2": {"source": 0.07, "target": 0.48, "change": 0.41}, "bbbp": {"source": 0.82, "target": 0.32, "change": -0.... | drd2+plogp+qed | NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(O)c1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | {
"plogp": {
"source": -21.27,
"target": -19.8,
"change": 1.47
},
"qed": {
"source": 0.35,
"target": 0.51,
"change": 0.16
},
"drd2": {
"source": 0.07,
"target": 0.48,
"change": 0.41
},
"bbbp": {
"source": 0.82,
"target": 0.32,
"change": -0.5
},
"mutageni... | 4 | train | seen | O=C(O)c1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | drd2+plogp+qed |
mumoinstruct:train:aeaea1b5c656733c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NS(=O)(=O)CC12CC3CC(CC(F)(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(NS(=O)(=O)CC12CC3CC(CC(F)(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": -5.87, "target": 2.56, "change": 8.43}, "qed": {"source": 0.3, "target": 0.52, "change": 0.22}, "drd2": {"source": 0.12, "target": 0.51, "change": 0.39}, "bbbp": {"source": 0.88, "ta... | drd2+plogp+qed | O=C(NS(=O)(=O)CC12CC3CC(CC(F)(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | {
"plogp": {
"source": -5.87,
"target": 2.56,
"change": 8.43
},
"qed": {
"source": 0.3,
"target": 0.52,
"change": 0.22
},
"drd2": {
"source": 0.12,
"target": 0.51,
"change": 0.39
},
"bbbp": {
"source": 0.88,
"target": 0.83,
"change": -0.05
},
"mutagenici... | 0 | train | seen | CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:f00f08441be50a26 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cccc3c2OCCO3)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> c1ccc(CN2CCN(c3cccc4c3OCCO4)CC2)cc1 </SMILES> | {"source_smiles": "CN1CCN(c2cccc3c2OCCO3)CC1", "properties": {"plogp": {"source": 0.44, "target": 1.72, "change": 1.28}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.88, "change": 0.86}, "bbbp": {"source": 1.0, "target": 1.0, "change": 0.0}, "mutagenicity": {"source": 0.... | drd2+plogp+qed | CN1CCN(c2cccc3c2OCCO3)CC1 | c1ccc(CN2CCN(c3cccc4c3OCCO4)CC2)cc1 | {
"plogp": {
"source": 0.44,
"target": 1.72,
"change": 1.28
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.88,
"change": 0.86
},
"bbbp": {
"source": 1,
"target": 1,
"change": 0
},
"mutagenicity": {
... | 2 | train | seen | c1ccc(CN2CCN(c3cccc4c3OCCO4)CC2)cc1 | drd2+plogp+qed |
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