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:476d1c77518d25a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCC(CN(Cc2ccccc2)Cc2ccccc2[N+](=O)[O-])OC1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCN1CCC(CN(Cc2ccccc2)Cc2ccc(Cl)c(Cl)c2)OC1=O </SMILES> | {"source_smiles": "CCN1CCC(CN(Cc2ccccc2)Cc2ccccc2[N+](=O)[O-])OC1=O", "properties": {"plogp": {"source": 1.35, "target": 2.42, "change": 1.07}, "qed": {"source": 0.51, "target": 0.63, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.36, "change": 0.36}, "bbbp": {"source": 0.92, "target": 0.89, "change": -0.03}, "mu... | drd2+plogp+qed | CCN1CCC(CN(Cc2ccccc2)Cc2ccccc2[N+](=O)[O-])OC1=O | CCN1CCC(CN(Cc2ccccc2)Cc2ccc(Cl)c(Cl)c2)OC1=O | {
"plogp": {
"source": 1.35,
"target": 2.42,
"change": 1.07
},
"qed": {
"source": 0.51,
"target": 0.63,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.36,
"change": 0.36
},
"bbbp": {
"source": 0.92,
"target": 0.89,
"change": -0.03
},
"mutagenicity"... | 2 | train | seen | CCN1CCC(CN(Cc2ccccc2)Cc2ccc(Cl)c(Cl)c2)OC1=O | drd2+plogp+qed |
mumoinstruct:train:cf76f59e1a6278b6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4nnc(SC)o4)C(C2)N(C)CCC315 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccccc4)C(C2)N(C)CCC315 </SMILES> | {"source_smiles": "COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4nnc(SC)o4)C(C2)N(C)CCC315", "properties": {"plogp": {"source": -27.9, "target": -26.8, "change": 1.1}, "qed": {"source": 0.52, "target": 0.71, "change": 0.19}, "drd2": {"source": 0.1, "target": 0.34, "change": 0.24}, "bbbp": {"source": 0.97, "target": 0.99, "change": 0... | drd2+plogp+qed | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4nnc(SC)o4)C(C2)N(C)CCC315 | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccccc4)C(C2)N(C)CCC315 | {
"plogp": {
"source": -27.9,
"target": -26.8,
"change": 1.1
},
"qed": {
"source": 0.52,
"target": 0.71,
"change": 0.19
},
"drd2": {
"source": 0.1,
"target": 0.34,
"change": 0.24
},
"bbbp": {
"source": 0.97,
"target": 0.99,
"change": 0.02
},
"mutagenicit... | 2 | train | seen | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccccc4)C(C2)N(C)CCC315 | drd2+plogp+qed |
mumoinstruct:train:bcf9621919907839 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(O)CN1CCN(c2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> OC(CN1CCN(c2ccccc2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "OCC(O)CN1CCN(c2ccccc2)CC1", "properties": {"plogp": {"source": -0.41, "target": 1.37, "change": 1.78}, "qed": {"source": 0.78, "target": 0.93, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.37, "change": 0.37}, "bbbp": {"source": 0.88, "target": 0.97, "change": 0.09}, "mutagenicity": {"source":... | drd2+plogp+qed | OCC(O)CN1CCN(c2ccccc2)CC1 | OC(CN1CCN(c2ccccc2)CC1)c1ccccc1 | {
"plogp": {
"source": -0.41,
"target": 1.37,
"change": 1.78
},
"qed": {
"source": 0.78,
"target": 0.93,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.37,
"change": 0.37
},
"bbbp": {
"source": 0.88,
"target": 0.97,
"change": 0.09
},
"mutagenicity"... | 0 | train | seen | OC(CN1CCN(c2ccccc2)CC1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:7ac9af2bf95682f7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(Cl)cc5)no4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.52, "target": 1.19, "change": 2.71}, "qed": {"source": 0.3, "target": 0.5, "change": 0.2}, "drd2": {"source": 0.07, "target": 0.48, "change": 0.41}, "bbbp": {"source": 0.5, "target": 0.51, "change": 0.01}, "m... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(Cl)cc5)no4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.52,
"target": 1.19,
"change": 2.71
},
"qed": {
"source": 0.3,
"target": 0.5,
"change": 0.2
},
"drd2": {
"source": 0.07,
"target": 0.48,
"change": 0.41
},
"bbbp": {
"source": 0.5,
"target": 0.51,
"change": 0.01
},
"mutagenicity":... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(Cl)cc5)no4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:fe76d794c3c90682 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCC([NH+](C)C2(CO)CCSCC2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CC1CCC([NH+](C)C2(Cc3ccc(O)cc3)CCSCC2)C1 </SMILES> | {"source_smiles": "CC1CCC([NH+](C)C2(CO)CCSCC2)C1", "properties": {"plogp": {"source": -3.52, "target": -1.36, "change": 2.16}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.23, "change": 0.23}, "bbbp": {"source": 0.57, "target": 0.68, "change": 0.11}, "mutagenicity": {"so... | drd2+plogp+qed | CC1CCC([NH+](C)C2(CO)CCSCC2)C1 | CC1CCC([NH+](C)C2(Cc3ccc(O)cc3)CCSCC2)C1 | {
"plogp": {
"source": -3.52,
"target": -1.36,
"change": 2.16
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.23,
"change": 0.23
},
"bbbp": {
"source": 0.57,
"target": 0.68,
"change": 0.11
},
"mutagenicity... | 0 | train | seen | CC1CCC([NH+](C)C2(Cc3ccc(O)cc3)CCSCC2)C1 | drd2+plogp+qed |
mumoinstruct:train:8afcb57cf5a9236c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC=C(c2ccccc2CF)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> COc1ccc(Cc2ccccc2C2=CCN(C)CC2)cc1 </SMILES> | {"source_smiles": "CN1CC=C(c2ccccc2CF)CC1", "properties": {"plogp": {"source": 1.17, "target": 2.4, "change": 1.23}, "qed": {"source": 0.72, "target": 0.84, "change": 0.12}, "drd2": {"source": 0.29, "target": 0.91, "change": 0.62}, "bbbp": {"source": 1.0, "target": 0.96, "change": -0.04}, "mutagenicity": {"source": 0.8... | drd2+plogp+qed | CN1CC=C(c2ccccc2CF)CC1 | COc1ccc(Cc2ccccc2C2=CCN(C)CC2)cc1 | {
"plogp": {
"source": 1.17,
"target": 2.4,
"change": 1.23
},
"qed": {
"source": 0.72,
"target": 0.84,
"change": 0.12
},
"drd2": {
"source": 0.29,
"target": 0.91,
"change": 0.62
},
"bbbp": {
"source": 1,
"target": 0.96,
"change": -0.04
},
"mutagenicity":... | 5 | train | seen | COc1ccc(Cc2ccccc2C2=CCN(C)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:76d25800be0f6b82 | 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> CC(C)CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "COC(CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)OC", "properties": {"plogp": {"source": 0.24, "target": 1.5, "change": 1.26}, "qed": {"source": 0.58, "target": 0.69, "change": 0.11}, "drd2": {"source": 0.38, "target": 0.69, "change": 0.31}, "bbbp": {"source": 0.95, "target": 0.97, "change": 0.02}, "mu... | drd2+plogp+qed | COC(CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)OC | CC(C)CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.24,
"target": 1.5,
"change": 1.26
},
"qed": {
"source": 0.58,
"target": 0.69,
"change": 0.11
},
"drd2": {
"source": 0.38,
"target": 0.69,
"change": 0.31
},
"bbbp": {
"source": 0.95,
"target": 0.97,
"change": 0.02
},
"mutagenicity... | 0 | train | seen | CC(C)CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:6e5a08569924aea9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CC5CCC(C4)N5)c3c2)cc(Cl)c1O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCN(C)CC4)c3c2)cc(Cl)c1O </SMILES> | {"source_smiles": "COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CC5CCC(C4)N5)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": 0.89, "target": 2.28, "change": 1.39}, "qed": {"source": 0.4, "target": 0.57, "change": 0.17}, "drd2": {"source": 0.07, "target": 0.64, "change": 0.57}, "bbbp": {"source": 0.76, "target": 0.88, "change"... | drd2+plogp+qed | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CC5CCC(C4)N5)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCN(C)CC4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": 0.89,
"target": 2.28,
"change": 1.39
},
"qed": {
"source": 0.4,
"target": 0.57,
"change": 0.17
},
"drd2": {
"source": 0.07,
"target": 0.64,
"change": 0.57
},
"bbbp": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"mutagenicity... | 2 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCN(C)CC4)c3c2)cc(Cl)c1O | drd2+plogp+qed |
mumoinstruct:train:c77d2c3941473722 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(F)cccc1C[NH+]1CC(CO)C(CN2CCC[NH+](C)CC2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1c(F)cccc1C[NH+]1CC(CN2CCC[NH+](C)CC2)C(c2ccccc2Cl)C1 </SMILES> | {"source_smiles": "Cc1c(F)cccc1C[NH+]1CC(CO)C(CN2CCC[NH+](C)CC2)C1", "properties": {"plogp": {"source": -8.71, "target": -6.27, "change": 2.44}, "qed": {"source": 0.63, "target": 0.74, "change": 0.11}, "drd2": {"source": 0.05, "target": 0.3, "change": 0.25}, "bbbp": {"source": 0.31, "target": 0.69, "change": 0.38}, "mu... | drd2+plogp+qed | Cc1c(F)cccc1C[NH+]1CC(CO)C(CN2CCC[NH+](C)CC2)C1 | Cc1c(F)cccc1C[NH+]1CC(CN2CCC[NH+](C)CC2)C(c2ccccc2Cl)C1 | {
"plogp": {
"source": -8.71,
"target": -6.27,
"change": 2.44
},
"qed": {
"source": 0.63,
"target": 0.74,
"change": 0.11
},
"drd2": {
"source": 0.05,
"target": 0.3,
"change": 0.25
},
"bbbp": {
"source": 0.31,
"target": 0.69,
"change": 0.38
},
"mutagenici... | 4 | train | seen | Cc1c(F)cccc1C[NH+]1CC(CN2CCC[NH+](C)CC2)C(c2ccccc2Cl)C1 | drd2+plogp+qed |
mumoinstruct:train:aae2b2df6bcea33a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCCN(C(=O)OC(C)(C)C)CC4)cc3OC)ncc2Cl)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3C(F)(F)F)ncc2Cl)c1 </SMILES> | {"source_smiles": "C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCCN(C(=O)OC(C)(C)C)CC4)cc3OC)ncc2Cl)c1", "properties": {"plogp": {"source": -0.4, "target": 2.69, "change": 3.09}, "qed": {"source": 0.29, "target": 0.39, "change": 0.1}, "drd2": {"source": 0.02, "target": 0.37, "change": 0.35}, "bbbp": {"source": 0.29, "target": 0.6, ... | drd2+plogp+qed | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCCN(C(=O)OC(C)(C)C)CC4)cc3OC)ncc2Cl)c1 | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3C(F)(F)F)ncc2Cl)c1 | {
"plogp": {
"source": -0.4,
"target": 2.69,
"change": 3.09
},
"qed": {
"source": 0.29,
"target": 0.39,
"change": 0.1
},
"drd2": {
"source": 0.02,
"target": 0.37,
"change": 0.35
},
"bbbp": {
"source": 0.29,
"target": 0.6,
"change": 0.31
},
"mutagenicity"... | 2 | train | seen | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3C(F)(F)F)ncc2Cl)c1 | drd2+plogp+qed |
mumoinstruct:train:84264b1cac249dd6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (pe... | <SMILES> Oc1ccc2c3c1OC1c4[nH]ccc4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -27.13, "change": 1.9}, "qed": {"source": 0.25, "target": 0.77, "change": 0.52}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source": ... | drd2+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]ccc4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -27.13,
"change": 1.9
},
"qed": {
"source": 0.25,
"target": 0.77,
"change": 0.52
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.62,
"target": 0.96,
"change": 0.34
},
"mutageni... | 2 | train | seen | Oc1ccc2c3c1OC1c4[nH]ccc4CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:e7ab6d254bba728b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C=C(N2CC2)C(=O)c2ccccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> O=C1C=C(N2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 </SMILES> | {"source_smiles": "O=C1C=C(N2CC2)C(=O)c2ccccc21", "properties": {"plogp": {"source": 0.41, "target": 2.55, "change": 2.14}, "qed": {"source": 0.64, "target": 0.8, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.83, "change": 0.83}, "bbbp": {"source": 0.94, "target": 0.98, "change": 0.04}, "mutagenicity": {"source"... | drd2+plogp+qed | O=C1C=C(N2CC2)C(=O)c2ccccc21 | O=C1C=C(N2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | {
"plogp": {
"source": 0.41,
"target": 2.55,
"change": 2.14
},
"qed": {
"source": 0.64,
"target": 0.8,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.83,
"change": 0.83
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenicity": ... | 0 | train | seen | O=C1C=C(N2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | drd2+plogp+qed |
mumoinstruct:train:24b7d3c0dcf7dcac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -22.01, "target": -20.69, "change": 1.32}, "qed": {"source": 0.25, "target": 0.67, "change": 0.42}, "drd2": {"source": 0.02, "target": 0.4, "change": 0.38}, "bbbp": {"source": 0.5, "target": 0... | drd2+plogp+qed | COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -22.01,
"target": -20.69,
"change": 1.32
},
"qed": {
"source": 0.25,
"target": 0.67,
"change": 0.42
},
"drd2": {
"source": 0.02,
"target": 0.4,
"change": 0.38
},
"bbbp": {
"source": 0.5,
"target": 0.89,
"change": 0.39
},
"mutagenic... | 0 | train | seen | C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:760b97d129a0d5fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> O=C(Cc1cccc(F)c1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 2.21, "change": 2.01}, "qed": {"source": 0.42, "target": 0.92, "change": 0.5}, "drd2": {"source": 0.01, "target": 0.48, "change": 0.47}, "bbbp": {"source": 0.92, "target": 0.99, "change": 0.07}, "mutagenicity": {"so... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | O=C(Cc1cccc(F)c1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 2.21,
"change": 2.01
},
"qed": {
"source": 0.42,
"target": 0.92,
"change": 0.5
},
"drd2": {
"source": 0.01,
"target": 0.48,
"change": 0.47
},
"bbbp": {
"source": 0.92,
"target": 0.99,
"change": 0.07
},
"mutagenicity"... | 2 | train | seen | O=C(Cc1cccc(F)c1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:760b97d129a0d5fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> O=C(Cc1ccncc1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 1.61, "change": 1.41}, "qed": {"source": 0.42, "target": 0.92, "change": 0.5}, "drd2": {"source": 0.01, "target": 0.76, "change": 0.75}, "bbbp": {"source": 0.92, "target": 0.95, "change": 0.03}, "mutagenicity": {"so... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | O=C(Cc1ccncc1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 1.61,
"change": 1.41
},
"qed": {
"source": 0.42,
"target": 0.92,
"change": 0.5
},
"drd2": {
"source": 0.01,
"target": 0.76,
"change": 0.75
},
"bbbp": {
"source": 0.92,
"target": 0.95,
"change": 0.03
},
"mutagenicity"... | 2 | train | seen | O=C(Cc1ccncc1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:0692fbe40a4d433e | 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> NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.56, "target": -19.51, "change": 5.05}, "qed": {"source": 0.32, "target": 0.5, "change": 0.18}, "drd2": {"source": 0.49, "target": 0.95, "change": 0.46}, "bbbp": {"source": 0.85, "target":... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 | NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -24.56,
"target": -19.51,
"change": 5.05
},
"qed": {
"source": 0.32,
"target": 0.5,
"change": 0.18
},
"drd2": {
"source": 0.49,
"target": 0.95,
"change": 0.46
},
"bbbp": {
"source": 0.85,
"target": 0.91,
"change": 0.06
},
"mutageni... | 2 | train | seen | NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:a0225250def73653 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=S)NN=C1C2CN3CCN(C2)CC1(c1ccccc1)C3 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> O=C(NN=C1C2CN3CCN(C2)CC1(c1ccccc1)C3)c1ccc(F)cc1 </SMILES> | {"source_smiles": "CNC(=S)NN=C1C2CN3CCN(C2)CC1(c1ccccc1)C3", "properties": {"plogp": {"source": -13.72, "target": -12.24, "change": 1.48}, "qed": {"source": 0.62, "target": 0.83, "change": 0.21}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.92, "target": 0.98, "change": 0.06}, "mutagen... | drd2+plogp+qed | CNC(=S)NN=C1C2CN3CCN(C2)CC1(c1ccccc1)C3 | O=C(NN=C1C2CN3CCN(C2)CC1(c1ccccc1)C3)c1ccc(F)cc1 | {
"plogp": {
"source": -13.72,
"target": -12.24,
"change": 1.48
},
"qed": {
"source": 0.62,
"target": 0.83,
"change": 0.21
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.92,
"target": 0.98,
"change": 0.06
},
"mutagen... | 4 | train | seen | O=C(NN=C1C2CN3CCN(C2)CC1(c1ccccc1)C3)c1ccc(F)cc1 | drd2+plogp+qed |
mumoinstruct:train:48ab3295bd2d5890 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC1CC(C(=O)N2CC3(COC3)C2)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> N#CC1CC(N2CCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 </SMILES> | {"source_smiles": "N#CC1CC(C(=O)N2CC3(COC3)C2)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1", "properties": {"plogp": {"source": -1.44, "target": -0.15, "change": 1.29}, "qed": {"source": 0.69, "target": 0.8, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.22, "change": 0.22}, "bbbp": {"source": 0.83, "target": 0.96, "change... | drd2+plogp+qed | N#CC1CC(C(=O)N2CC3(COC3)C2)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 | N#CC1CC(N2CCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 | {
"plogp": {
"source": -1.44,
"target": -0.15,
"change": 1.29
},
"qed": {
"source": 0.69,
"target": 0.8,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.22,
"change": 0.22
},
"bbbp": {
"source": 0.83,
"target": 0.96,
"change": 0.13
},
"mutagenicity"... | 0 | train | seen | N#CC1CC(N2CCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 | drd2+plogp+qed |
mumoinstruct:train:6e3de0c9b9f6a6af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1cnc(CN(C)C2CCN(CCCNS(C)(=O)=O)C2)o1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCc1cnc(CN(C)C2CCN(CCc3cccs3)C2)o1 </SMILES> | {"source_smiles": "CCc1cnc(CN(C)C2CCN(CCCNS(C)(=O)=O)C2)o1", "properties": {"plogp": {"source": -1.22, "target": 0.5, "change": 1.72}, "qed": {"source": 0.66, "target": 0.79, "change": 0.13}, "drd2": {"source": 0.09, "target": 0.42, "change": 0.33}, "bbbp": {"source": 0.94, "target": 0.99, "change": 0.05}, "mutagenicit... | drd2+plogp+qed | CCc1cnc(CN(C)C2CCN(CCCNS(C)(=O)=O)C2)o1 | CCc1cnc(CN(C)C2CCN(CCc3cccs3)C2)o1 | {
"plogp": {
"source": -1.22,
"target": 0.5,
"change": 1.72
},
"qed": {
"source": 0.66,
"target": 0.79,
"change": 0.13
},
"drd2": {
"source": 0.09,
"target": 0.42,
"change": 0.33
},
"bbbp": {
"source": 0.94,
"target": 0.99,
"change": 0.05
},
"mutagenicit... | 0 | train | seen | CCc1cnc(CN(C)C2CCN(CCc3cccs3)C2)o1 | drd2+plogp+qed |
mumoinstruct:train:f4f64a78a8d7d919 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CCCN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C </SMILES> | {"source_smiles": "CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -6.74, "target": 0.18, "change": 6.92}, "qed": {"source": 0.63, "target": 0.91, "change": 0.28}, "drd2": {"source": 0.09, "target": 0.97, "change": 0.88}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.0... | drd2+plogp+qed | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2 | CCCN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C | {
"plogp": {
"source": -6.74,
"target": 0.18,
"change": 6.92
},
"qed": {
"source": 0.63,
"target": 0.91,
"change": 0.28
},
"drd2": {
"source": 0.09,
"target": 0.97,
"change": 0.88
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenici... | 5 | train | seen | CCCN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C | drd2+plogp+qed |
mumoinstruct:train:74d0d380127c4c4d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(CCCNC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> COc1ccccc1N1CCN(CCCNC(=O)c2ccc3ccccc3c2)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(CCCNC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)CC1", "properties": {"plogp": {"source": 1.42, "target": 2.47, "change": 1.05}, "qed": {"source": 0.32, "target": 0.61, "change": 0.29}, "drd2": {"source": 0.06, "target": 0.7, "change": 0.64}, "bbbp": {"source": 0.81, "target": 0.97, "change": ... | drd2+plogp+qed | COc1ccccc1N1CCN(CCCNC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)CC1 | COc1ccccc1N1CCN(CCCNC(=O)c2ccc3ccccc3c2)CC1 | {
"plogp": {
"source": 1.42,
"target": 2.47,
"change": 1.05
},
"qed": {
"source": 0.32,
"target": 0.61,
"change": 0.29
},
"drd2": {
"source": 0.06,
"target": 0.7,
"change": 0.64
},
"bbbp": {
"source": 0.81,
"target": 0.97,
"change": 0.16
},
"mutagenicity... | 1 | train | seen | COc1ccccc1N1CCN(CCCNC(=O)c2ccc3ccccc3c2)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> Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.61, "target": -25.95, "change": 2.66}, "qed": {"source": 0.29, "target": 0.58, "change": 0.29}, "drd2": {"source": 0.03, "target": 1.0, "change": 0.97}, "bbbp": {"source... | drd2+plogp+qed | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.61,
"target": -25.95,
"change": 2.66
},
"qed": {
"source": 0.29,
"target": 0.58,
"change": 0.29
},
"drd2": {
"source": 0.03,
"target": 1,
"change": 0.97
},
"bbbp": {
"source": 0.53,
"target": 0.97,
"change": 0.44
},
"mutagenici... | 0 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:e620e1975dab3c01 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penal... | <SMILES> CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.11, "change": 9.7}, "qed": {"source": 0.26, "target": 0.56, "change": 0.3}, "drd2": {"source": 0.04, "target": 0.91, "change": 0.87}, "bbbp": {"source": 0.57... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.11,
"change": 9.7
},
"qed": {
"source": 0.26,
"target": 0.56,
"change": 0.3
},
"drd2": {
"source": 0.04,
"target": 0.91,
"change": 0.87
},
"bbbp": {
"source": 0.57,
"target": 0.97,
"change": 0.4
},
"mutagenici... | 2 | train | seen | CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:c8c32d6f6c7a38c9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COc1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1", "properties": {"plogp": {"source": 0.82, "target": 1.97, "change": 1.15}, "qed": {"source": 0.63, "target": 0.74, "change": 0.11}, "drd2": {"source": 0.42, "target": 0.86, "change": 0.44}, "bbbp": {"source": 0.85, "target": 0.97, "change": 0.12}, "mu... | drd2+plogp+qed | NS(=O)(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1 | COc1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1 | {
"plogp": {
"source": 0.82,
"target": 1.97,
"change": 1.15
},
"qed": {
"source": 0.63,
"target": 0.74,
"change": 0.11
},
"drd2": {
"source": 0.42,
"target": 0.86,
"change": 0.44
},
"bbbp": {
"source": 0.85,
"target": 0.97,
"change": 0.12
},
"mutagenicit... | 0 | train | seen | COc1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1 | drd2+plogp+qed |
mumoinstruct:train:a4db6fd3c97a9947 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC1CN(CC(=O)N2CCc3ccc(C(C)C)cc32)CCN1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2", "properties": {"plogp": {"source": -1.6, "target": 0.05, "change": 1.65}, "qed": {"source": 0.78, "target": 0.93, "change": 0.15}, "drd2": {"source": 0.12, "target": 0.45, "change": 0.33}, "bbbp": {"source": 0.89, "target": 0.99, "change": 0.1}, "mutage... | drd2+plogp+qed | CNS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2 | CC1CN(CC(=O)N2CCc3ccc(C(C)C)cc32)CCN1 | {
"plogp": {
"source": -1.6,
"target": 0.05,
"change": 1.65
},
"qed": {
"source": 0.78,
"target": 0.93,
"change": 0.15
},
"drd2": {
"source": 0.12,
"target": 0.45,
"change": 0.33
},
"bbbp": {
"source": 0.89,
"target": 0.99,
"change": 0.1
},
"mutagenicity... | 5 | train | seen | CC1CN(CC(=O)N2CCc3ccc(C(C)C)cc32)CCN1 | drd2+plogp+qed |
mumoinstruct:train:52e62a9524adc8f2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CN2CC3C4Cc5ccc(OC)cc5C3(CCN4CC3CC3)CC2=O)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> COc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C1CNC(=O)C3 </SMILES> | {"source_smiles": "COc1ccc(CN2CC3C4Cc5ccc(OC)cc5C3(CCN4CC3CC3)CC2=O)cc1", "properties": {"plogp": {"source": -7.17, "target": -1.68, "change": 5.49}, "qed": {"source": 0.67, "target": 0.92, "change": 0.25}, "drd2": {"source": 0.03, "target": 0.23, "change": 0.2}, "bbbp": {"source": 0.97, "target": 0.99, "change": 0.02}... | drd2+plogp+qed | COc1ccc(CN2CC3C4Cc5ccc(OC)cc5C3(CCN4CC3CC3)CC2=O)cc1 | COc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C1CNC(=O)C3 | {
"plogp": {
"source": -7.17,
"target": -1.68,
"change": 5.49
},
"qed": {
"source": 0.67,
"target": 0.92,
"change": 0.25
},
"drd2": {
"source": 0.03,
"target": 0.23,
"change": 0.2
},
"bbbp": {
"source": 0.97,
"target": 0.99,
"change": 0.02
},
"mutagenici... | 5 | train | seen | COc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C1CNC(=O)C3 | drd2+plogp+qed |
mumoinstruct:train:635c1f904ea27f5b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)C=CC(=O)OC)CCC3(O)C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)c2cccc(F)c2)CCC3(O)C1C5 </SMILES> | {"source_smiles": "C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)C=CC(=O)OC)CCC3(O)C1C5", "properties": {"plogp": {"source": -28.26, "target": -26.73, "change": 1.53}, "qed": {"source": 0.36, "target": 0.62, "change": 0.26}, "drd2": {"source": 0.04, "target": 0.96, "change": 0.92}, "bbbp": {"source": 0.82, "target": 0.9, "change":... | drd2+plogp+qed | C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)C=CC(=O)OC)CCC3(O)C1C5 | C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)c2cccc(F)c2)CCC3(O)C1C5 | {
"plogp": {
"source": -28.26,
"target": -26.73,
"change": 1.53
},
"qed": {
"source": 0.36,
"target": 0.62,
"change": 0.26
},
"drd2": {
"source": 0.04,
"target": 0.96,
"change": 0.92
},
"bbbp": {
"source": 0.82,
"target": 0.9,
"change": 0.08
},
"mutageni... | 1 | train | seen | C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)c2cccc(F)c2)CCC3(O)C1C5 | drd2+plogp+qed |
mumoinstruct:train:69a8fe874ccfc4d9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[S+]([O-])c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> OC1(C#Cc2ccc(Oc3ccc(Br)cc3)cc2)CN2CCC1CC2 </SMILES> | {"source_smiles": "C[S+]([O-])c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1", "properties": {"plogp": {"source": -1.26, "target": 0.53, "change": 1.79}, "qed": {"source": 0.66, "target": 0.78, "change": 0.12}, "drd2": {"source": 0.35, "target": 0.65, "change": 0.3}, "bbbp": {"source": 0.68, "target": 0.88, "change": 0.2}, "m... | drd2+plogp+qed | C[S+]([O-])c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 | OC1(C#Cc2ccc(Oc3ccc(Br)cc3)cc2)CN2CCC1CC2 | {
"plogp": {
"source": -1.26,
"target": 0.53,
"change": 1.79
},
"qed": {
"source": 0.66,
"target": 0.78,
"change": 0.12
},
"drd2": {
"source": 0.35,
"target": 0.65,
"change": 0.3
},
"bbbp": {
"source": 0.68,
"target": 0.88,
"change": 0.2
},
"mutagenicity... | 4 | train | seen | OC1(C#Cc2ccc(Oc3ccc(Br)cc3)cc2)CN2CCC1CC2 | drd2+plogp+qed |
mumoinstruct:train:02466e8fb66e72bb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(N)=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccccc2C1 </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(N)=O", "properties": {"plogp": {"source": -0.78, "target": 0.57, "change": 1.35}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.08, "target": 0.29, "change": 0.21}, "bbbp": {"source": 0.63, "target": 0.82, "change": 0.19}, "muta... | drd2+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccccc2C1 | {
"plogp": {
"source": -0.78,
"target": 0.57,
"change": 1.35
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0.08,
"target": 0.29,
"change": 0.21
},
"bbbp": {
"source": 0.63,
"target": 0.82,
"change": 0.19
},
"mutagenici... | 2 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccccc2C1 | 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]c5cc(F)ccc5c4CC4(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": -25.97, "change": 3.21}, "qed": {"source": 0.16, "target": 0.58, "change": 0.42}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"sourc... | drd2+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.18,
"target": -25.97,
"change": 3.21
},
"qed": {
"source": 0.16,
"target": 0.58,
"change": 0.42
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.3,
"target": 0.97,
"change": 0.67
},
"mutageni... | 2 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:c81b4eda1937c1c3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "CC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1", "properties": {"plogp": {"source": -3.25, "target": -1.89, "change": 1.36}, "qed": {"source": 0.63, "target": 0.82, "change": 0.19}, "drd2": {"source": 0.02, "target": 0.68, "change": 0.66}, "bbbp": {"source": 0.77, "target": 0.98, "change": 0.2... | drd2+plogp+qed | CC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1 | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -3.25,
"target": -1.89,
"change": 1.36
},
"qed": {
"source": 0.63,
"target": 0.82,
"change": 0.19
},
"drd2": {
"source": 0.02,
"target": 0.68,
"change": 0.66
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenic... | 5 | train | seen | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:e901457dda7d9e6e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 </SMILES> | {"source_smiles": "CNS(=O)(=O)NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21", "properties": {"plogp": {"source": -0.03, "target": 0.97, "change": 1.0}, "qed": {"source": 0.76, "target": 0.95, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.48, "change": 0.47}, "bbbp": {"source": 0.84, "target": 0.93, "change": 0.09}, "m... | drd2+plogp+qed | CNS(=O)(=O)NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 | NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 | {
"plogp": {
"source": -0.03,
"target": 0.97,
"change": 1
},
"qed": {
"source": 0.76,
"target": 0.95,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0.48,
"change": 0.47
},
"bbbp": {
"source": 0.84,
"target": 0.93,
"change": 0.09
},
"mutagenicity"... | 4 | train | seen | NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 | drd2+plogp+qed |
mumoinstruct:train:6ca06fcbe0b2e9da | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1ccccc1N1CCN(CC(O)COc2ccc(C)cc2C(C)(C)C)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1", "properties": {"plogp": {"source": 0.62, "target": 1.69, "change": 1.07}, "qed": {"source": 0.61, "target": 0.75, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.43, "change": 0.42}, "bbbp": {"source": 0.78, "target": 0.87, "change": 0.09}, "mut... | drd2+plogp+qed | COc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1 | COc1ccccc1N1CCN(CC(O)COc2ccc(C)cc2C(C)(C)C)CC1 | {
"plogp": {
"source": 0.62,
"target": 1.69,
"change": 1.07
},
"qed": {
"source": 0.61,
"target": 0.75,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.43,
"change": 0.42
},
"bbbp": {
"source": 0.78,
"target": 0.87,
"change": 0.09
},
"mutagenicit... | 1 | train | seen | COc1ccccc1N1CCN(CC(O)COc2ccc(C)cc2C(C)(C)C)CC1 | drd2+plogp+qed |
mumoinstruct:train:b5576170fca67556 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc[n+]([O-])cc2[nH]1)C(F)(F)F </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(C)cc2[nH]1)C(F)(F)F </SMILES> | {"source_smiles": "COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc[n+]([O-])cc2[nH]1)C(F)(F)F", "properties": {"plogp": {"source": 0.67, "target": 2.41, "change": 1.74}, "qed": {"source": 0.35, "target": 0.49, "change": 0.14}, "drd2": {"source": 0.12, "target": 0.33, "change": 0.21}, "bbbp": {"source": 0.79, "target": 0.82, "change... | drd2+plogp+qed | COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc[n+]([O-])cc2[nH]1)C(F)(F)F | COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(C)cc2[nH]1)C(F)(F)F | {
"plogp": {
"source": 0.67,
"target": 2.41,
"change": 1.74
},
"qed": {
"source": 0.35,
"target": 0.49,
"change": 0.14
},
"drd2": {
"source": 0.12,
"target": 0.33,
"change": 0.21
},
"bbbp": {
"source": 0.79,
"target": 0.82,
"change": 0.03
},
"mutagenicit... | 5 | train | seen | COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(C)cc2[nH]1)C(F)(F)F | drd2+plogp+qed |
mumoinstruct:train:3240b2caaeac415d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1N1CCNCC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2Cl)cc1N1CCNCC1 </SMILES> | {"source_smiles": "COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1N1CCNCC1", "properties": {"plogp": {"source": 0.88, "target": 2.0, "change": 1.12}, "qed": {"source": 0.56, "target": 0.68, "change": 0.12}, "drd2": {"source": 0.11, "target": 1.0, "change": 0.89}, "bbbp": {"source": 0.54, "target": 0.71, "change": 0.17}, ... | drd2+plogp+qed | COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1N1CCNCC1 | COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2Cl)cc1N1CCNCC1 | {
"plogp": {
"source": 0.88,
"target": 2,
"change": 1.12
},
"qed": {
"source": 0.56,
"target": 0.68,
"change": 0.12
},
"drd2": {
"source": 0.11,
"target": 1,
"change": 0.89
},
"bbbp": {
"source": 0.54,
"target": 0.71,
"change": 0.17
},
"mutagenicity": {
... | 5 | train | seen | COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2Cl)cc1N1CCNCC1 | drd2+plogp+qed |
mumoinstruct:train:5f6d589ff33e8f2e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCC(N)=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCC(N)=O", "properties": {"plogp": {"source": -1.51, "target": -0.19, "change": 1.32}, "qed": {"source": 0.53, "target": 0.83, "change": 0.3}, "drd2": {"source": 0.01, "target": 0.36, "change": 0.35}, "bbbp": {"source": 0.37, "target": 0.8, "change": 0.43},... | drd2+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCC(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | {
"plogp": {
"source": -1.51,
"target": -0.19,
"change": 1.32
},
"qed": {
"source": 0.53,
"target": 0.83,
"change": 0.3
},
"drd2": {
"source": 0.01,
"target": 0.36,
"change": 0.35
},
"bbbp": {
"source": 0.37,
"target": 0.8,
"change": 0.43
},
"mutagenicit... | 4 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | drd2+plogp+qed |
mumoinstruct:train:56ee8c63a6242663 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> COc1ccccc1CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1", "properties": {"plogp": {"source": 0.79, "target": 3.16, "change": 2.37}, "qed": {"source": 0.22, "target": 0.39, "change": 0.17}, "drd2": {"source": 0.07, "target": 0.86, "change": 0.79}, "bbbp": {"source": 0.95, "target": 0.9, "chang... | drd2+plogp+qed | Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 | COc1ccccc1CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 0.79,
"target": 3.16,
"change": 2.37
},
"qed": {
"source": 0.22,
"target": 0.39,
"change": 0.17
},
"drd2": {
"source": 0.07,
"target": 0.86,
"change": 0.79
},
"bbbp": {
"source": 0.95,
"target": 0.9,
"change": -0.05
},
"mutagenicit... | 4 | train | seen | COc1ccccc1CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:fa6142c53fb0c5f4 | 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(CCO)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": -0.24, "change": 1.22}, "qed": {"source": 0.5, "target": 0.64, "change": 0.14}, "drd2": {"source": 0.09, "target": 0.34, "change": 0.25}, "bbbp": {"source": 0.61, "target": 0.46... | 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(CCO)C4)n3)cc2)CC1 | {
"plogp": {
"source": -1.46,
"target": -0.24,
"change": 1.22
},
"qed": {
"source": 0.5,
"target": 0.64,
"change": 0.14
},
"drd2": {
"source": 0.09,
"target": 0.34,
"change": 0.25
},
"bbbp": {
"source": 0.61,
"target": 0.46,
"change": -0.15
},
"mutagenic... | 2 | train | seen | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CCO)C4)n3)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:913ac607e2a84323 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cc([N+](=O)[O-])cn2C)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cc([N+](=O)[O-])cn2C)CC1", "properties": {"plogp": {"source": -0.11, "target": 1.21, "change": 1.32}, "qed": {"source": 0.5, "target": 0.73, "change": 0.23}, "drd2": {"source": 0.02, "target": 0.64, "change": 0.62}, "bbbp": {"source": 0.19, "target": 0.28, "chan... | drd2+plogp+qed | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cc([N+](=O)[O-])cn2C)CC1 | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1 | {
"plogp": {
"source": -0.11,
"target": 1.21,
"change": 1.32
},
"qed": {
"source": 0.5,
"target": 0.73,
"change": 0.23
},
"drd2": {
"source": 0.02,
"target": 0.64,
"change": 0.62
},
"bbbp": {
"source": 0.19,
"target": 0.28,
"change": 0.09
},
"mutagenicit... | 2 | train | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:34193da0a6df27ad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 </SMILES> | {"source_smiles": "OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1", "properties": {"plogp": {"source": -4.19, "target": -2.26, "change": 1.93}, "qed": {"source": 0.52, "target": 0.74, "change": 0.22}, "drd2": {"source": 0.46, "target": 0.98, "change": 0.52}, "bbbp": {"source": 0.12, "target": 0.6, "change": 0.48}, "muta... | drd2+plogp+qed | OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 | CCCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 | {
"plogp": {
"source": -4.19,
"target": -2.26,
"change": 1.93
},
"qed": {
"source": 0.52,
"target": 0.74,
"change": 0.22
},
"drd2": {
"source": 0.46,
"target": 0.98,
"change": 0.52
},
"bbbp": {
"source": 0.12,
"target": 0.6,
"change": 0.48
},
"mutagenici... | 2 | train | seen | CCCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 | drd2+plogp+qed |
mumoinstruct:train:8a3274bea09117d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN4CCC3C4)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": -4.51, "target": -1.3, "change": 3.21}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.04, "target": 0.26, "change": 0.22}, "bbbp": {"source": 0.15, "target": 0.53, "change": 0.38}, "mut... | drd2+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN4CCC3C4)c(F)cc2c1=O | {
"plogp": {
"source": -4.51,
"target": -1.3,
"change": 3.21
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0.04,
"target": 0.26,
"change": 0.22
},
"bbbp": {
"source": 0.15,
"target": 0.53,
"change": 0.38
},
"mutagenici... | 4 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN4CCC3C4)c(F)cc2c1=O | drd2+plogp+qed |
mumoinstruct:train:0dccb0217fdb97fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": 0.17, "target": 1.62, "change": 1.45}, "qed": {"source": 0.35, "target": 0.49, "change": 0.14}, "drd2": {"source": 0.26, "target": 0.92, "change": 0.66}, "bbbp": {"source": 0.21, "target"... | drd2+plogp+qed | CN(C)S(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | {
"plogp": {
"source": 0.17,
"target": 1.62,
"change": 1.45
},
"qed": {
"source": 0.35,
"target": 0.49,
"change": 0.14
},
"drd2": {
"source": 0.26,
"target": 0.92,
"change": 0.66
},
"bbbp": {
"source": 0.21,
"target": 0.74,
"change": 0.53
},
"mutagenicit... | 5 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | drd2+plogp+qed |
mumoinstruct:train:beb7261f437f3808 | 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(CCn2cccc2)CC1 </SMILES> | {"source_smiles": "CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1", "properties": {"plogp": {"source": -0.48, "target": 1.15, "change": 1.63}, "qed": {"source": 0.61, "target": 0.72, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.3, "change": 0.29}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}, "mu... | drd2+plogp+qed | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1 | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cccc2)CC1 | {
"plogp": {
"source": -0.48,
"target": 1.15,
"change": 1.63
},
"qed": {
"source": 0.61,
"target": 0.72,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.3,
"change": 0.29
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicit... | 0 | train | seen | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:0ee9079d9447e748 | 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(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.37, "target": 0.84, "change": 1.21}, "qed": {"source": 0.42, "target": 0.55, "change": 0.13}, "drd2": {"source": 0.1, "target": 0.46, "change": 0.36}, "bbbp": {"source": 0.54, "target": 0.76, ... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.37,
"target": 0.84,
"change": 1.21
},
"qed": {
"source": 0.42,
"target": 0.55,
"change": 0.13
},
"drd2": {
"source": 0.1,
"target": 0.46,
"change": 0.36
},
"bbbp": {
"source": 0.54,
"target": 0.76,
"change": 0.22
},
"mutagenicit... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:3632ed2a3e727ad4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.35, "target": 1.34, "change": 1.69}, "qed": {"source": 0.67, "target": 0.84, "change": 0.17}, "drd2": {"source": 0.06, "target": 0.62, "change": 0.56}, "bbbp": {"source": 0.72, "target": 0.94, "change": 0.22}, "mutag... | drd2+plogp+qed | COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": -0.35,
"target": 1.34,
"change": 1.69
},
"qed": {
"source": 0.67,
"target": 0.84,
"change": 0.17
},
"drd2": {
"source": 0.06,
"target": 0.62,
"change": 0.56
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenici... | 4 | train | seen | COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | 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> CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -18.13, "change": 11.05}, "qed": {"source": 0.16, "target": 0.45, "change": 0.29}, "drd2": {"source": 0.03, "target": 0.62, "change": 0.59}, "bbbp": {"sour... | drd2+plogp+qed | N=C(N)N1CCC23c4c5ccc(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": -29.18,
"target": -18.13,
"change": 11.05
},
"qed": {
"source": 0.16,
"target": 0.45,
"change": 0.29
},
"drd2": {
"source": 0.03,
"target": 0.62,
"change": 0.59
},
"bbbp": {
"source": 0.3,
"target": 0.94,
"change": 0.64
},
"mutagen... | 0 | train | seen | CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:38ab7a6bf77e426c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)N1CCN(CCCOc2ccc(C(=O)CC)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Cl)cc3)cc2)CC1 </SMILES> | {"source_smiles": "CCOC(=O)N1CCN(CCCOc2ccc(C(=O)CC)cc2)CC1", "properties": {"plogp": {"source": 1.74, "target": 3.03, "change": 1.29}, "qed": {"source": 0.53, "target": 0.64, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.52, "change": 0.51}, "bbbp": {"source": 0.93, "target": 0.95, "change": 0.02}, "mutagenicit... | drd2+plogp+qed | CCOC(=O)N1CCN(CCCOc2ccc(C(=O)CC)cc2)CC1 | CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Cl)cc3)cc2)CC1 | {
"plogp": {
"source": 1.74,
"target": 3.03,
"change": 1.29
},
"qed": {
"source": 0.53,
"target": 0.64,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.52,
"change": 0.51
},
"bbbp": {
"source": 0.93,
"target": 0.95,
"change": 0.02
},
"mutagenicit... | 4 | train | seen | CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Cl)cc3)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:92c395d5766e95cc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4ccccc4N=C=S)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4ccccc4N=C=S)CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.88, "target": -18.73, "change": 6.15}, "qed": {"source": 0.24, "target": 0.64, "change": 0.4}, "drd2": {"source": 0.45, "target": 0.9, "change": 0.45}, "bbbp": {"source": 0.92, "target": 0.9... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4ccccc4N=C=S)CC4(O)C(C2)N(CC2CC2)CCC314 | CCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -24.88,
"target": -18.73,
"change": 6.15
},
"qed": {
"source": 0.24,
"target": 0.64,
"change": 0.4
},
"drd2": {
"source": 0.45,
"target": 0.9,
"change": 0.45
},
"bbbp": {
"source": 0.92,
"target": 0.98,
"change": 0.06
},
"mutagenic... | 0 | train | seen | CCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:20d68c11db35e9b0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CC[NH+](Cc2ccsc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> Fc1ccc(CCN2CC[NH+](Cc3ccsc3)CC2)cc1 </SMILES> | {"source_smiles": "CCN1CC[NH+](Cc2ccsc2)CC1", "properties": {"plogp": {"source": -2.52, "target": -0.62, "change": 1.9}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.25, "change": 0.23}, "bbbp": {"source": 0.78, "target": 0.89, "change": 0.11}, "mutagenicity": {"source":... | drd2+plogp+qed | CCN1CC[NH+](Cc2ccsc2)CC1 | Fc1ccc(CCN2CC[NH+](Cc3ccsc3)CC2)cc1 | {
"plogp": {
"source": -2.52,
"target": -0.62,
"change": 1.9
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.25,
"change": 0.23
},
"bbbp": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"mutagenici... | 2 | train | seen | Fc1ccc(CCN2CC[NH+](Cc3ccsc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:d0f0980ade166e14 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c(c1OC1OC(CO)C(O)C(O)C1O)CN1CCc3cc4c(cc3C1C2)OCO4 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> COc1ccc2c(c1O)CN1CCc3cc4c(cc3C1C2)OCO4 </SMILES> | {"source_smiles": "COc1ccc2c(c1OC1OC(CO)C(O)C(O)C1O)CN1CCc3cc4c(cc3C1C2)OCO4", "properties": {"plogp": {"source": -2.74, "target": 0.41, "change": 3.15}, "qed": {"source": 0.48, "target": 0.87, "change": 0.39}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.38, "target": 0.97, "change": ... | drd2+plogp+qed | COc1ccc2c(c1OC1OC(CO)C(O)C(O)C1O)CN1CCc3cc4c(cc3C1C2)OCO4 | COc1ccc2c(c1O)CN1CCc3cc4c(cc3C1C2)OCO4 | {
"plogp": {
"source": -2.74,
"target": 0.41,
"change": 3.15
},
"qed": {
"source": 0.48,
"target": 0.87,
"change": 0.39
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.38,
"target": 0.97,
"change": 0.59
},
"mutagenici... | 5 | train | seen | COc1ccc2c(c1O)CN1CCc3cc4c(cc3C1C2)OCO4 | drd2+plogp+qed |
mumoinstruct:train:a11eb0fb55a7905e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CCc1ccc(O)c(O)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a... | <SMILES> CN(CCc1ccccc1)CCc1ccc(O)c(O)c1 </SMILES> | {"source_smiles": "CN(C)CCc1ccc(O)c(O)c1", "properties": {"plogp": {"source": 0.64, "target": 1.82, "change": 1.18}, "qed": {"source": 0.69, "target": 0.79, "change": 0.1}, "drd2": {"source": 0.37, "target": 0.68, "change": 0.31}, "bbbp": {"source": 0.71, "target": 0.8, "change": 0.09}, "mutagenicity": {"source": 0.26,... | drd2+plogp+qed | CN(C)CCc1ccc(O)c(O)c1 | CN(CCc1ccccc1)CCc1ccc(O)c(O)c1 | {
"plogp": {
"source": 0.64,
"target": 1.82,
"change": 1.18
},
"qed": {
"source": 0.69,
"target": 0.79,
"change": 0.1
},
"drd2": {
"source": 0.37,
"target": 0.68,
"change": 0.31
},
"bbbp": {
"source": 0.71,
"target": 0.8,
"change": 0.09
},
"mutagenicity"... | 2 | train | seen | CN(CCc1ccccc1)CCc1ccc(O)c(O)c1 | drd2+plogp+qed |
mumoinstruct:train:3390ca133e72e8a8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CC(C)(C)OC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.88, "target": 3.21, "change": 8.09}, "qed": {"source": 0.47, "target": 0.63, "change": 0.16}, "drd2": {"source": 0.12, "target": 1.0, "change": 0.88}, "bbbp": {"source": 0.93, "target": 0.97, "chang... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | CC(C)(C)OC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 | {
"plogp": {
"source": -4.88,
"target": 3.21,
"change": 8.09
},
"qed": {
"source": 0.47,
"target": 0.63,
"change": 0.16
},
"drd2": {
"source": 0.12,
"target": 1,
"change": 0.88
},
"bbbp": {
"source": 0.93,
"target": 0.97,
"change": 0.04
},
"mutagenicity"... | 4 | train | seen | CC(C)(C)OC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:a89cd1368183ce5b | 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> 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": 0.9, "change": 1.31}, "qed": {"source": 0.45, "target": 0.91, "change": 0.46}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.4, "target": 0.55, "change":... | drd2+plogp+qed | CNCC(=O)OCOC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.41,
"target": 0.9,
"change": 1.31
},
"qed": {
"source": 0.45,
"target": 0.91,
"change": 0.46
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.4,
"target": 0.55,
"change": 0.15
},
"mutagenicity... | 5 | train | seen | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:ed9a540ce7ce2258 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1C(NCCOCCOCCNCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> COc1cccc(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1C(NCCOCCOCCNCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -26.88, "target": -19.68, "change": 7.2}, "qed": {"source": 0.26, "target": 0.58, "change": 0.32}, "drd2": {"source": 0.08, "target": 0.3, "change": 0.22}, "bbbp": {"source": 0.75, "target": 0.75, "ch... | drd2+plogp+qed | Oc1ccc2c3c1OC1C(NCCOCCOCCNCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314 | COc1cccc(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | {
"plogp": {
"source": -26.88,
"target": -19.68,
"change": 7.2
},
"qed": {
"source": 0.26,
"target": 0.58,
"change": 0.32
},
"drd2": {
"source": 0.08,
"target": 0.3,
"change": 0.22
},
"bbbp": {
"source": 0.75,
"target": 0.75,
"change": 0
},
"mutagenicity... | 2 | train | seen | COc1cccc(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | drd2+plogp+qed |
mumoinstruct:train:e50ee205d906195d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CCC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> c1ccc(CCN2CCN(c3cccc4c3OCCO4)CC2)cc1 </SMILES> | {"source_smiles": "O=C1CCC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1", "properties": {"plogp": {"source": -0.24, "target": 1.68, "change": 1.92}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.05, "target": 0.8, "change": 0.75}, "bbbp": {"source": 1.0, "target": 1.0, "change": 0.0}, "mutagenicity":... | drd2+plogp+qed | O=C1CCC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1 | c1ccc(CCN2CCN(c3cccc4c3OCCO4)CC2)cc1 | {
"plogp": {
"source": -0.24,
"target": 1.68,
"change": 1.92
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0.05,
"target": 0.8,
"change": 0.75
},
"bbbp": {
"source": 1,
"target": 1,
"change": 0
},
"mutagenicity": {
... | 2 | train | seen | c1ccc(CCN2CCN(c3cccc4c3OCCO4)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:dd3f85b18beee294 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> CC(C)(C)CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1", "properties": {"plogp": {"source": -1.98, "target": -0.59, "change": 1.39}, "qed": {"source": 0.49, "target": 0.61, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.29, "change": 0.28}, "bbbp": {"source": 0.85, "target": 0.99, "... | drd2+plogp+qed | O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | CC(C)(C)CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -1.98,
"target": -0.59,
"change": 1.39
},
"qed": {
"source": 0.49,
"target": 0.61,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.29,
"change": 0.28
},
"bbbp": {
"source": 0.85,
"target": 0.99,
"change": 0.14
},
"mutagenic... | 1 | train | seen | CC(C)(C)CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | drd2+plogp+qed |
mumoinstruct:train:f4f64a78a8d7d919 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC=CCl </SMILES> | {"source_smiles": "CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -6.74, "target": 0.03, "change": 6.77}, "qed": {"source": 0.63, "target": 0.86, "change": 0.23}, "drd2": {"source": 0.09, "target": 0.92, "change": 0.83}, "bbbp": {"source": 0.95, "target": 0.98, "change": 0.0... | drd2+plogp+qed | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2 | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC=CCl | {
"plogp": {
"source": -6.74,
"target": 0.03,
"change": 6.77
},
"qed": {
"source": 0.63,
"target": 0.86,
"change": 0.23
},
"drd2": {
"source": 0.09,
"target": 0.92,
"change": 0.83
},
"bbbp": {
"source": 0.95,
"target": 0.98,
"change": 0.03
},
"mutagenici... | 5 | train | seen | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC=CCl | drd2+plogp+qed |
mumoinstruct:train:6a730a276f4b8a00 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CCC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.88, "target": 2.62, "change": 7.5}, "qed": {"source": 0.47, "target": 0.74, "change": 0.27}, "drd2": {"source": 0.12, "target": 1.0, "change": 0.88}, "bbbp": {"source": 0.93, "target": 0.98, "change... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | CCC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 | {
"plogp": {
"source": -4.88,
"target": 2.62,
"change": 7.5
},
"qed": {
"source": 0.47,
"target": 0.74,
"change": 0.27
},
"drd2": {
"source": 0.12,
"target": 1,
"change": 0.88
},
"bbbp": {
"source": 0.93,
"target": 0.98,
"change": 0.05
},
"mutagenicity":... | 5 | train | seen | CCC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:897764b8cf23e479 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCCO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> OC(CNCCOc1ccc(F)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCCO", "properties": {"plogp": {"source": -0.23, "target": 1.03, "change": 1.26}, "qed": {"source": 0.32, "target": 0.7, "change": 0.38}, "drd2": {"source": 0.13, "target": 0.85, "change": 0.72}, "bbbp": {"source": 0.25, "target": 0.8, "change": 0.55}, "mutagenici... | drd2+plogp+qed | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCCO | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.23,
"target": 1.03,
"change": 1.26
},
"qed": {
"source": 0.32,
"target": 0.7,
"change": 0.38
},
"drd2": {
"source": 0.13,
"target": 0.85,
"change": 0.72
},
"bbbp": {
"source": 0.25,
"target": 0.8,
"change": 0.55
},
"mutagenicity... | 5 | train | seen | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:0aeae2ba0c2f714c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> C=CCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O </SMILES> | {"source_smiles": "C=CCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O", "properties": {"plogp": {"source": -0.2, "target": 1.0, "change": 1.2}, "qed": {"source": 0.28, "target": 0.39, "change": 0.11}, "drd2": {"source": 0.13, "target": 0.62, "change": 0.49}, "bbbp": {"source": 0.49, "target": 0.75, "change": 0... | drd2+plogp+qed | C=CCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O | C=CCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | {
"plogp": {
"source": -0.2,
"target": 1,
"change": 1.2
},
"qed": {
"source": 0.28,
"target": 0.39,
"change": 0.11
},
"drd2": {
"source": 0.13,
"target": 0.62,
"change": 0.49
},
"bbbp": {
"source": 0.49,
"target": 0.75,
"change": 0.26
},
"mutagenicity": ... | 4 | train | seen | C=CCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | drd2+plogp+qed |
mumoinstruct:train:b0694a72783e373c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC=C(c2c(N)nc(N)[nH]c2=O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> Nc1nc(N)c(C2=CCN(Cc3ccccc3)CC2)c(=O)[nH]1 </SMILES> | {"source_smiles": "CN1CC=C(c2c(N)nc(N)[nH]c2=O)CC1", "properties": {"plogp": {"source": -1.73, "target": -0.08, "change": 1.65}, "qed": {"source": 0.6, "target": 0.79, "change": 0.19}, "drd2": {"source": 0.14, "target": 0.41, "change": 0.27}, "bbbp": {"source": 0.69, "target": 0.91, "change": 0.22}, "mutagenicity": {"s... | drd2+plogp+qed | CN1CC=C(c2c(N)nc(N)[nH]c2=O)CC1 | Nc1nc(N)c(C2=CCN(Cc3ccccc3)CC2)c(=O)[nH]1 | {
"plogp": {
"source": -1.73,
"target": -0.08,
"change": 1.65
},
"qed": {
"source": 0.6,
"target": 0.79,
"change": 0.19
},
"drd2": {
"source": 0.14,
"target": 0.41,
"change": 0.27
},
"bbbp": {
"source": 0.69,
"target": 0.91,
"change": 0.22
},
"mutagenici... | 2 | train | seen | Nc1nc(N)c(C2=CCN(Cc3ccccc3)CC2)c(=O)[nH]1 | drd2+plogp+qed |
mumoinstruct:train:1095ab89c9a7b5ef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(N)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "CC(N)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1", "properties": {"plogp": {"source": -3.35, "target": -2.35, "change": 1.0}, "qed": {"source": 0.68, "target": 0.81, "change": 0.13}, "drd2": {"source": 0.16, "target": 0.73, "change": 0.57}, "bbbp": {"source": 0.93, "target": 0.99, "chang... | drd2+plogp+qed | CC(N)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 | CCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -3.35,
"target": -2.35,
"change": 1
},
"qed": {
"source": 0.68,
"target": 0.81,
"change": 0.13
},
"drd2": {
"source": 0.16,
"target": 0.73,
"change": 0.57
},
"bbbp": {
"source": 0.93,
"target": 0.99,
"change": 0.06
},
"mutagenicity... | 5 | train | seen | CCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | drd2+plogp+qed |
mumoinstruct:train:d739e2e57fbfe433 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CN2CCN(S(C)(=O)=O)CC2)cc2ccccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 </SMILES> | {"source_smiles": "CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CN2CCN(S(C)(=O)=O)CC2)cc2ccccc21", "properties": {"plogp": {"source": -2.33, "target": -0.6, "change": 1.73}, "qed": {"source": 0.5, "target": 0.68, "change": 0.18}, "drd2": {"source": 0.06, "target": 0.37, "change": 0.31}, "bbbp": {"source": 0.56, "target": 0.9... | drd2+plogp+qed | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CN2CCN(S(C)(=O)=O)CC2)cc2ccccc21 | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 | {
"plogp": {
"source": -2.33,
"target": -0.6,
"change": 1.73
},
"qed": {
"source": 0.5,
"target": 0.68,
"change": 0.18
},
"drd2": {
"source": 0.06,
"target": 0.37,
"change": 0.31
},
"bbbp": {
"source": 0.56,
"target": 0.91,
"change": 0.35
},
"mutagenicit... | 1 | train | seen | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 | drd2+plogp+qed |
mumoinstruct:train:389270abeb68c303 | 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)c2ccc(F)cc12 </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)c2ccc(F)cc12 | {
"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": 0.61,
"change": 0.44
},
"mutagenici... | 4 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 | drd2+plogp+qed |
mumoinstruct:train:be98579153c2ead3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(NCC(O)CO)CC3)cc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C)CC3)cc12 </SMILES> | {"source_smiles": "COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(NCC(O)CO)CC3)cc12", "properties": {"plogp": {"source": 0.69, "target": 2.06, "change": 1.37}, "qed": {"source": 0.48, "target": 0.78, "change": 0.3}, "drd2": {"source": 0.26, "target": 0.93, "change": 0.67}, "bbbp": {"source": 0.71, "target": 0.99, "change": 0.28}, "m... | drd2+plogp+qed | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(NCC(O)CO)CC3)cc12 | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C)CC3)cc12 | {
"plogp": {
"source": 0.69,
"target": 2.06,
"change": 1.37
},
"qed": {
"source": 0.48,
"target": 0.78,
"change": 0.3
},
"drd2": {
"source": 0.26,
"target": 0.93,
"change": 0.67
},
"bbbp": {
"source": 0.71,
"target": 0.99,
"change": 0.28
},
"mutagenicity... | 0 | train | seen | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C)CC3)cc12 | drd2+plogp+qed |
mumoinstruct:train:7d8cb792934463cc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC(N)C[NH+](C2CCN(C(C)C)C2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CC1CC(N)C[NH+](C2CCN(C(C)Cc3ccc(Cl)cc3)C2)C1 </SMILES> | {"source_smiles": "CC1CC(N)C[NH+](C2CCN(C(C)C)C2)C1", "properties": {"plogp": {"source": -4.45, "target": -2.46, "change": 1.99}, "qed": {"source": 0.68, "target": 0.88, "change": 0.2}, "drd2": {"source": 0.03, "target": 0.83, "change": 0.8}, "bbbp": {"source": 0.57, "target": 0.7, "change": 0.13}, "mutagenicity": {"so... | drd2+plogp+qed | CC1CC(N)C[NH+](C2CCN(C(C)C)C2)C1 | CC1CC(N)C[NH+](C2CCN(C(C)Cc3ccc(Cl)cc3)C2)C1 | {
"plogp": {
"source": -4.45,
"target": -2.46,
"change": 1.99
},
"qed": {
"source": 0.68,
"target": 0.88,
"change": 0.2
},
"drd2": {
"source": 0.03,
"target": 0.83,
"change": 0.8
},
"bbbp": {
"source": 0.57,
"target": 0.7,
"change": 0.13
},
"mutagenicity... | 1 | train | seen | CC1CC(N)C[NH+](C2CCN(C(C)Cc3ccc(Cl)cc3)C2)C1 | drd2+plogp+qed |
mumoinstruct:train:fabc7e94a3883b9c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NS(=O)(=O)CC12CC3CC(CC(Br)(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(NS(=O)(=O)CC12CC3CC(CC(Br)(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": -5.48, "target": 2.39, "change": 7.87}, "qed": {"source": 0.25, "target": 0.57, "change": 0.32}, "drd2": {"source": 0.12, "target": 0.42, "change": 0.3}, "bbbp": {"source": 0.9, "ta... | drd2+plogp+qed | O=C(NS(=O)(=O)CC12CC3CC(CC(Br)(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | {
"plogp": {
"source": -5.48,
"target": 2.39,
"change": 7.87
},
"qed": {
"source": 0.25,
"target": 0.57,
"change": 0.32
},
"drd2": {
"source": 0.12,
"target": 0.42,
"change": 0.3
},
"bbbp": {
"source": 0.9,
"target": 0.86,
"change": -0.04
},
"mutagenicit... | 1 | train | seen | CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:5abae0791b86d162 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)CCC3C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OS(=O)(=O)O)CCC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)CCC3C1C5", "properties": {"plogp": {"source": -29.83, "target": -27.86, "change": 1.97}, "qed": {"source": 0.4, "target": 0.76, "change": 0.36}, "drd2": {"source": 0.04, "target": 0.3, "change": 0.26}, "bbbp": {"source": 0.57, "target": 0.96, "change": 0.... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)CCC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(OS(=O)(=O)O)CCC3C1C5 | {
"plogp": {
"source": -29.83,
"target": -27.86,
"change": 1.97
},
"qed": {
"source": 0.4,
"target": 0.76,
"change": 0.36
},
"drd2": {
"source": 0.04,
"target": 0.3,
"change": 0.26
},
"bbbp": {
"source": 0.57,
"target": 0.96,
"change": 0.39
},
"mutagenic... | 0 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(OS(=O)(=O)O)CCC3C1C5 | drd2+plogp+qed |
mumoinstruct:train:0840d263bf2d8bf4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "Cn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O", "properties": {"plogp": {"source": 0.47, "target": 1.62, "change": 1.15}, "qed": {"source": 0.46, "target": 0.7, "change": 0.24}, "drd2": {"source": 0.07, "target": 0.85, "change": 0.78}, "bbbp": {"source": 0.94, "target": 0.98, "change": 0.04}, "m... | drd2+plogp+qed | Cn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O | NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 0.47,
"target": 1.62,
"change": 1.15
},
"qed": {
"source": 0.46,
"target": 0.7,
"change": 0.24
},
"drd2": {
"source": 0.07,
"target": 0.85,
"change": 0.78
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenicity... | 5 | train | seen | NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:f09189c67bc808f6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CN(C)C(=O)CCC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.7, "target": 2.19, "change": 6.89}, "qed": {"source": 0.48, "target": 0.64, "change": 0.16}, "drd2": {"source": 0.04, "target": 0.42, "change": 0.38}, "bbbp": {"source": 0.94, "target": 0.97, "change... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | CN(C)C(=O)CCC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | {
"plogp": {
"source": -4.7,
"target": 2.19,
"change": 6.89
},
"qed": {
"source": 0.48,
"target": 0.64,
"change": 0.16
},
"drd2": {
"source": 0.04,
"target": 0.42,
"change": 0.38
},
"bbbp": {
"source": 0.94,
"target": 0.97,
"change": 0.03
},
"mutagenicit... | 0 | train | seen | CN(C)C(=O)CCC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:051970325aa67e97 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Nc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Clc1ccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)cc1 </SMILES> | {"source_smiles": "CS(=O)(=O)Nc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1", "properties": {"plogp": {"source": 0.6, "target": 1.76, "change": 1.16}, "qed": {"source": 0.61, "target": 0.76, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.58, "change": 0.54}, "bbbp": {"source": 0.83, "target": 0.98, "change": 0.15}, "mut... | drd2+plogp+qed | CS(=O)(=O)Nc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1 | Clc1ccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)cc1 | {
"plogp": {
"source": 0.6,
"target": 1.76,
"change": 1.16
},
"qed": {
"source": 0.61,
"target": 0.76,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.58,
"change": 0.54
},
"bbbp": {
"source": 0.83,
"target": 0.98,
"change": 0.15
},
"mutagenicity... | 4 | train | seen | Clc1ccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)cc1 | drd2+plogp+qed |
mumoinstruct:train:909db140f9634e69 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> O=C(NC1CCCN(Cc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 </SMILES> | {"source_smiles": "CCNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1", "properties": {"plogp": {"source": 0.71, "target": 1.71, "change": 1.0}, "qed": {"source": 0.37, "target": 0.52, "change": 0.15}, "drd2": {"source": 0.05, "target": 0.52, "change": 0.47}, "bbbp": {"source": 0.52, "target": 0.85, "change":... | drd2+plogp+qed | CCNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1 | O=C(NC1CCCN(Cc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 | {
"plogp": {
"source": 0.71,
"target": 1.71,
"change": 1
},
"qed": {
"source": 0.37,
"target": 0.52,
"change": 0.15
},
"drd2": {
"source": 0.05,
"target": 0.52,
"change": 0.47
},
"bbbp": {
"source": 0.52,
"target": 0.85,
"change": 0.33
},
"mutagenicity":... | 0 | train | seen | O=C(NC1CCCN(Cc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 | drd2+plogp+qed |
mumoinstruct:train:f8229d9c0fd4352d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CN(CCCOc2ccc3c(=O)ccoc3c2)CC(=O)N1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=c1ccoc2cc(OCCCN3CCC(c4ccccc4)CC3)ccc12 </SMILES> | {"source_smiles": "O=C1CN(CCCOc2ccc3c(=O)ccoc3c2)CC(=O)N1c1ccccc1", "properties": {"plogp": {"source": 0.91, "target": 2.61, "change": 1.7}, "qed": {"source": 0.47, "target": 0.61, "change": 0.14}, "drd2": {"source": 0.05, "target": 0.99, "change": 0.94}, "bbbp": {"source": 0.96, "target": 0.98, "change": 0.02}, "mutag... | drd2+plogp+qed | O=C1CN(CCCOc2ccc3c(=O)ccoc3c2)CC(=O)N1c1ccccc1 | O=c1ccoc2cc(OCCCN3CCC(c4ccccc4)CC3)ccc12 | {
"plogp": {
"source": 0.91,
"target": 2.61,
"change": 1.7
},
"qed": {
"source": 0.47,
"target": 0.61,
"change": 0.14
},
"drd2": {
"source": 0.05,
"target": 0.99,
"change": 0.94
},
"bbbp": {
"source": 0.96,
"target": 0.98,
"change": 0.02
},
"mutagenicity... | 4 | train | seen | O=c1ccoc2cc(OCCCN3CCC(c4ccccc4)CC3)ccc12 | drd2+plogp+qed |
mumoinstruct:train:8773bae861b7049f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C[N+]5(C)CCNCC5)c4)ccc3F)c2)CCN1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)C)c4)ccc3F)c2)CCN1 </SMILES> | {"source_smiles": "CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C[N+]5(C)CCNCC5)c4)ccc3F)c2)CCN1", "properties": {"plogp": {"source": 0.69, "target": 1.7, "change": 1.01}, "qed": {"source": 0.39, "target": 0.51, "change": 0.12}, "drd2": {"source": 0.22, "target": 0.52, "change": 0.3}, "bbbp": {"source": 0.29, "target": 0.86, "cha... | drd2+plogp+qed | CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C[N+]5(C)CCNCC5)c4)ccc3F)c2)CCN1 | CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)C)c4)ccc3F)c2)CCN1 | {
"plogp": {
"source": 0.69,
"target": 1.7,
"change": 1.01
},
"qed": {
"source": 0.39,
"target": 0.51,
"change": 0.12
},
"drd2": {
"source": 0.22,
"target": 0.52,
"change": 0.3
},
"bbbp": {
"source": 0.29,
"target": 0.86,
"change": 0.57
},
"mutagenicity"... | 0 | train | seen | CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)C)c4)ccc3F)c2)CCN1 | drd2+plogp+qed |
mumoinstruct:train:8fd11755156aaeef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1Cl </SMILES> | {"source_smiles": "O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl", "properties": {"plogp": {"source": 1.5, "target": 2.76, "change": 1.26}, "qed": {"source": 0.69, "target": 0.93, "change": 0.24}, "drd2": {"source": 0.01, "target": 0.29, "change": 0.28}, "bbbp": {"source": 0.77, "target": 0.98, "change": 0.21}... | drd2+plogp+qed | O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl | O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1Cl | {
"plogp": {
"source": 1.5,
"target": 2.76,
"change": 1.26
},
"qed": {
"source": 0.69,
"target": 0.93,
"change": 0.24
},
"drd2": {
"source": 0.01,
"target": 0.29,
"change": 0.28
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenicity... | 5 | train | seen | O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1Cl | drd2+plogp+qed |
mumoinstruct:train:5d5a61757e15523c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penal... | <SMILES> Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.21, "change": 9.6}, "qed": {"source": 0.26, "target": 0.68, "change": 0.42}, "drd2": {"source": 0.04, "target": 0.55, "change": 0.51}, "bbbp": {"source": 0.5... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -28.81,
"target": -19.21,
"change": 9.6
},
"qed": {
"source": 0.26,
"target": 0.68,
"change": 0.42
},
"drd2": {
"source": 0.04,
"target": 0.55,
"change": 0.51
},
"bbbp": {
"source": 0.57,
"target": 0.97,
"change": 0.4
},
"mutagenic... | 0 | train | seen | Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:900139011b75af98 | 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(CC=Cc4ccccc4)CC3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1", "properties": {"plogp": {"source": 0.79, "target": 3.4, "change": 2.61}, "qed": {"source": 0.22, "target": 0.39, "change": 0.17}, "drd2": {"source": 0.07, "target": 0.71, "change": 0.64}, "bbbp": {"source": 0.95, "target": 0.97, "chang... | drd2+plogp+qed | Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 | Fc1ccc(Cn2c(NC3CCN(CC=Cc4ccccc4)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 0.79,
"target": 3.4,
"change": 2.61
},
"qed": {
"source": 0.22,
"target": 0.39,
"change": 0.17
},
"drd2": {
"source": 0.07,
"target": 0.71,
"change": 0.64
},
"bbbp": {
"source": 0.95,
"target": 0.97,
"change": 0.02
},
"mutagenicity... | 2 | train | seen | Fc1ccc(Cn2c(NC3CCN(CC=Cc4ccccc4)CC3)nc3ccccc32)cc1 | drd2+plogp+qed |
mumoinstruct:train:1c7e2946aa42ba88 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(CN2CCSCC2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a ... | <SMILES> Cc1cccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1 </SMILES> | {"source_smiles": "Cc1cccc(CN2CCSCC2)c1", "properties": {"plogp": {"source": 1.6, "target": 2.95, "change": 1.35}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.49, "change": 0.49}, "bbbp": {"source": 1.0, "target": 0.98, "change": -0.02}, "mutagenicity": {"source": 0.2, "... | drd2+plogp+qed | Cc1cccc(CN2CCSCC2)c1 | Cc1cccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1 | {
"plogp": {
"source": 1.6,
"target": 2.95,
"change": 1.35
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.49,
"change": 0.49
},
"bbbp": {
"source": 1,
"target": 0.98,
"change": -0.02
},
"mutagenicity": {
... | 5 | train | seen | Cc1cccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:c4f4ca5037acb8d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(C=C2CN3C4CCC3C(C(=O)OC)C2C4)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(-c2ccc(F)c(F)c2)cc1 </SMILES> | {"source_smiles": "COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(C=C2CN3C4CCC3C(C(=O)OC)C2C4)cc1", "properties": {"plogp": {"source": -6.23, "target": -0.38, "change": 5.85}, "qed": {"source": 0.6, "target": 0.71, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.5, "change": 0.47}, "bbbp": {"source": 0.87, "target": 0.99, "chang... | drd2+plogp+qed | COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(C=C2CN3C4CCC3C(C(=O)OC)C2C4)cc1 | COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(-c2ccc(F)c(F)c2)cc1 | {
"plogp": {
"source": -6.23,
"target": -0.38,
"change": 5.85
},
"qed": {
"source": 0.6,
"target": 0.71,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.5,
"change": 0.47
},
"bbbp": {
"source": 0.87,
"target": 0.99,
"change": 0.12
},
"mutagenicit... | 5 | train | seen | COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(-c2ccc(F)c(F)c2)cc1 | drd2+plogp+qed |
mumoinstruct:train:11cdf3a9f13cd0a2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penal... | <SMILES> Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -18.58, "change": 10.23}, "qed": {"source": 0.26, "target": 0.55, "change": 0.29}, "drd2": {"source": 0.04, "target": 0.93, "change": 0.89}, "bbbp": {"source": 0... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -28.81,
"target": -18.58,
"change": 10.23
},
"qed": {
"source": 0.26,
"target": 0.55,
"change": 0.29
},
"drd2": {
"source": 0.04,
"target": 0.93,
"change": 0.89
},
"bbbp": {
"source": 0.57,
"target": 0.94,
"change": 0.37
},
"mutage... | 5 | train | seen | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:e3c6e18b46093007 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> COc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.49, "target": -19.01, "change": 1.48}, "qed": {"source": 0.21, "target": 0.58, "change": 0.37}, "drd2": {"source": 0.49, "target": 0.94, "change": 0.45}, "bbbp": {"source": 0.74, "target":... | drd2+plogp+qed | N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | COc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.49,
"target": -19.01,
"change": 1.48
},
"qed": {
"source": 0.21,
"target": 0.58,
"change": 0.37
},
"drd2": {
"source": 0.49,
"target": 0.94,
"change": 0.45
},
"bbbp": {
"source": 0.74,
"target": 0.92,
"change": 0.18
},
"mutagen... | 0 | train | seen | COc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:004e3f491103ef7f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1N </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1N", "properties": {"plogp": {"source": -0.89, "target": 1.21, "change": 2.1}, "qed": {"source": 0.61, "target": 0.73, "change": 0.12}, "drd2": {"source": 0.08, "target": 0.64, "change": 0.56}, "bbbp": {"source": 0.24, "target": 0.28, "change": 0.04},... | drd2+plogp+qed | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1N | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1 | {
"plogp": {
"source": -0.89,
"target": 1.21,
"change": 2.1
},
"qed": {
"source": 0.61,
"target": 0.73,
"change": 0.12
},
"drd2": {
"source": 0.08,
"target": 0.64,
"change": 0.56
},
"bbbp": {
"source": 0.24,
"target": 0.28,
"change": 0.04
},
"mutagenicit... | 4 | train | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:aadc2fe182437e8d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.71, "target": -20.63, "change": 1.08}, "qed": {"source": 0.13, "target": 0.74, "change": 0.61}, "drd2": {"source": 0.04, "target": 0.43, "change": 0.39}, "bbbp": {"source": 0.48, "target": 0.9, "change... | drd2+plogp+qed | N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.71,
"target": -20.63,
"change": 1.08
},
"qed": {
"source": 0.13,
"target": 0.74,
"change": 0.61
},
"drd2": {
"source": 0.04,
"target": 0.43,
"change": 0.39
},
"bbbp": {
"source": 0.48,
"target": 0.9,
"change": 0.42
},
"mutageni... | 2 | train | seen | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:c60f630514e58620 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3C(=CCc4cc(O)ccc43)C1CC(=NO)C2O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CC12CCC3C(=CCc4cc(O)ccc43)C1CCC2O </SMILES> | {"source_smiles": "CC12CCC3C(=CCc4cc(O)ccc43)C1CC(=NO)C2O", "properties": {"plogp": {"source": -1.14, "target": -0.12, "change": 1.02}, "qed": {"source": 0.39, "target": 0.71, "change": 0.32}, "drd2": {"source": 0.18, "target": 0.63, "change": 0.45}, "bbbp": {"source": 0.66, "target": 0.73, "change": 0.07}, "mutagenici... | drd2+plogp+qed | CC12CCC3C(=CCc4cc(O)ccc43)C1CC(=NO)C2O | CC12CCC3C(=CCc4cc(O)ccc43)C1CCC2O | {
"plogp": {
"source": -1.14,
"target": -0.12,
"change": 1.02
},
"qed": {
"source": 0.39,
"target": 0.71,
"change": 0.32
},
"drd2": {
"source": 0.18,
"target": 0.63,
"change": 0.45
},
"bbbp": {
"source": 0.66,
"target": 0.73,
"change": 0.07
},
"mutagenic... | 2 | train | seen | CC12CCC3C(=CCc4cc(O)ccc43)C1CCC2O | drd2+plogp+qed |
mumoinstruct:train:4d78e16fbae04e80 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)N(CCNS(C)(=O)=O)C2CCN3CCc4ccccc4C3C2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Cc1ccc(S(=O)(=O)N(C)C2CCN3CCc4ccccc4C3C2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)N(CCNS(C)(=O)=O)C2CCN3CCc4ccccc4C3C2)cc1", "properties": {"plogp": {"source": -0.21, "target": 0.95, "change": 1.16}, "qed": {"source": 0.66, "target": 0.83, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.51, "change": 0.49}, "bbbp": {"source": 0.89, "target": 0.98, "change": 0... | drd2+plogp+qed | Cc1ccc(S(=O)(=O)N(CCNS(C)(=O)=O)C2CCN3CCc4ccccc4C3C2)cc1 | Cc1ccc(S(=O)(=O)N(C)C2CCN3CCc4ccccc4C3C2)cc1 | {
"plogp": {
"source": -0.21,
"target": 0.95,
"change": 1.16
},
"qed": {
"source": 0.66,
"target": 0.83,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.51,
"change": 0.49
},
"bbbp": {
"source": 0.89,
"target": 0.98,
"change": 0.09
},
"mutagenici... | 4 | train | seen | Cc1ccc(S(=O)(=O)N(C)C2CCN3CCc4ccccc4C3C2)cc1 | drd2+plogp+qed |
mumoinstruct:train:ac10238deec688d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(C=Cc1ccccc1Cl)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.06, "change": 2.54}, "qed": {"source": 0.34, "target": 0.54, "change": 0.2}, "drd2": {"source": 0.06, "target": 0.58, "change": 0.52}, "bbbp": {"source": 0.52, "target": 0.81, "chan... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(C=Cc1ccccc1Cl)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -19.06,
"change": 2.54
},
"qed": {
"source": 0.34,
"target": 0.54,
"change": 0.2
},
"drd2": {
"source": 0.06,
"target": 0.58,
"change": 0.52
},
"bbbp": {
"source": 0.52,
"target": 0.81,
"change": 0.29
},
"mutagenic... | 0 | train | seen | O=C(C=Cc1ccccc1Cl)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:4a41514a7421b193 | 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> CN1CCN(CCCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)CC1 </SMILES> | {"source_smiles": "O=c1cc(-c2ccccc2)oc2cc(OCCN(CCO)CCO)cc(O)c12", "properties": {"plogp": {"source": 0.43, "target": 1.57, "change": 1.14}, "qed": {"source": 0.52, "target": 0.65, "change": 0.13}, "drd2": {"source": 0.05, "target": 0.45, "change": 0.4}, "bbbp": {"source": 0.39, "target": 0.9, "change": 0.51}, "mutageni... | drd2+plogp+qed | O=c1cc(-c2ccccc2)oc2cc(OCCN(CCO)CCO)cc(O)c12 | CN1CCN(CCCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)CC1 | {
"plogp": {
"source": 0.43,
"target": 1.57,
"change": 1.14
},
"qed": {
"source": 0.52,
"target": 0.65,
"change": 0.13
},
"drd2": {
"source": 0.05,
"target": 0.45,
"change": 0.4
},
"bbbp": {
"source": 0.39,
"target": 0.9,
"change": 0.51
},
"mutagenicity"... | 5 | train | seen | CN1CCN(CCCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:8316fb0c28419fdd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Cc1ccc(OCC(=O)NO)cc1)NCC(O)c1cccc(Cl)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 </SMILES> | {"source_smiles": "CC(Cc1ccc(OCC(=O)NO)cc1)NCC(O)c1cccc(Cl)c1", "properties": {"plogp": {"source": 0.41, "target": 1.47, "change": 1.06}, "qed": {"source": 0.4, "target": 0.82, "change": 0.42}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.42, "target": 0.54, "change": 0.12}, "mutagenic... | drd2+plogp+qed | CC(Cc1ccc(OCC(=O)NO)cc1)NCC(O)c1cccc(Cl)c1 | COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 | {
"plogp": {
"source": 0.41,
"target": 1.47,
"change": 1.06
},
"qed": {
"source": 0.4,
"target": 0.82,
"change": 0.42
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.42,
"target": 0.54,
"change": 0.12
},
"mutagenicity... | 2 | train | seen | COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 | drd2+plogp+qed |
mumoinstruct:train:dbd228045175fb07 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)=CC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "CC(C)=CC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 1.81, "target": 2.84, "change": 1.03}, "qed": {"source": 0.43, "target": 0.64, "change": 0.21}, "drd2": {"source": 0.25, "target": 0.99, "change": 0.74}, "bbbp": {"source": 0.93, "target": 0.99, "change": 0.06}, "mu... | drd2+plogp+qed | CC(C)=CC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": 1.81,
"target": 2.84,
"change": 1.03
},
"qed": {
"source": 0.43,
"target": 0.64,
"change": 0.21
},
"drd2": {
"source": 0.25,
"target": 0.99,
"change": 0.74
},
"bbbp": {
"source": 0.93,
"target": 0.99,
"change": 0.06
},
"mutagenicit... | 5 | train | seen | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | drd2+plogp+qed |
mumoinstruct:train:5582416ec2093d79 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)NCCO)cc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21 </SMILES> | {"source_smiles": "CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)NCCO)cc21", "properties": {"plogp": {"source": 0.61, "target": 1.8, "change": 1.19}, "qed": {"source": 0.66, "target": 0.83, "change": 0.17}, "drd2": {"source": 0.29, "target": 0.8, "change": 0.51}, "bbbp": {"source": 0.61, "target": 0.63, "change": 0.02}, "mut... | drd2+plogp+qed | CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)NCCO)cc21 | CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21 | {
"plogp": {
"source": 0.61,
"target": 1.8,
"change": 1.19
},
"qed": {
"source": 0.66,
"target": 0.83,
"change": 0.17
},
"drd2": {
"source": 0.29,
"target": 0.8,
"change": 0.51
},
"bbbp": {
"source": 0.61,
"target": 0.63,
"change": 0.02
},
"mutagenicity"... | 4 | train | seen | CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21 | drd2+plogp+qed |
mumoinstruct:train:479d165a9e42fa7d | 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(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.37, "target": 1.15, "change": 1.52}, "qed": {"source": 0.42, "target": 0.57, "change": 0.15}, "drd2": {"source": 0.1, "target": 0.46, "change": 0.36}, "bbbp": {"source": 0.54, "target": 0.84, ... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.37,
"target": 1.15,
"change": 1.52
},
"qed": {
"source": 0.42,
"target": 0.57,
"change": 0.15
},
"drd2": {
"source": 0.1,
"target": 0.46,
"change": 0.36
},
"bbbp": {
"source": 0.54,
"target": 0.84,
"change": 0.3
},
"mutagenicity... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:9aa71d79af15bc98 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.39, "target": 3.58, "change": 2.19}, "qed": {"source": 0.32, "target": 0.45, "change": 0.13}, "drd2": {"source": 0.17, "target": 0.98, "change": 0.81}, "bbbp": {"source": 0.51, "target"... | drd2+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.39,
"target": 3.58,
"change": 2.19
},
"qed": {
"source": 0.32,
"target": 0.45,
"change": 0.13
},
"drd2": {
"source": 0.17,
"target": 0.98,
"change": 0.81
},
"bbbp": {
"source": 0.51,
"target": 0.92,
"change": 0.41
},
"mutagenicit... | 0 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | drd2+plogp+qed |
mumoinstruct:train:78c9ff638ab7b6bc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1cc2ccc(O)cc2oc1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1cc2ccc(O)cc2oc1=O", "properties": {"plogp": {"source": 0.83, "target": 1.86, "change": 1.03}, "qed": {"source": 0.28, "target": 0.54, "change": 0.26}, "drd2": {"source": 0.18, "target": 0.74, "change": 0.56}, "bbbp": {"source": 0.22, "target": 0.54,... | drd2+plogp+qed | O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1cc2ccc(O)cc2oc1=O | O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.83,
"target": 1.86,
"change": 1.03
},
"qed": {
"source": 0.28,
"target": 0.54,
"change": 0.26
},
"drd2": {
"source": 0.18,
"target": 0.74,
"change": 0.56
},
"bbbp": {
"source": 0.22,
"target": 0.54,
"change": 0.32
},
"mutagenicit... | 0 | train | seen | O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccc(Cl)cc1 | drd2+plogp+qed |
mumoinstruct:train:b0c86b3bb7bbaddb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NS(=O)(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(NS(=O)(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": -5.05, "target": 2.39, "change": 7.44}, "qed": {"source": 0.34, "target": 0.57, "change": 0.23}, "drd2": {"source": 0.09, "target": 0.42, "change": 0.33}, "bbbp": {"source": 0.85, "targe... | drd2+plogp+qed | O=C(NS(=O)(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | {
"plogp": {
"source": -5.05,
"target": 2.39,
"change": 7.44
},
"qed": {
"source": 0.34,
"target": 0.57,
"change": 0.23
},
"drd2": {
"source": 0.09,
"target": 0.42,
"change": 0.33
},
"bbbp": {
"source": 0.85,
"target": 0.86,
"change": 0.01
},
"mutagenici... | 2 | train | seen | CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:6fb5d4caf4175908 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.19, "target": 1.01, "change": 1.2}, "qed": {"source": 0.32, "target": 0.45, "change": 0.13}, "drd2": {"source": 0.39, "target": 0.91, "change": 0.52}, "bbbp": {"source": 0.26, "target": 0.... | drd2+plogp+qed | NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 | {
"plogp": {
"source": -0.19,
"target": 1.01,
"change": 1.2
},
"qed": {
"source": 0.32,
"target": 0.45,
"change": 0.13
},
"drd2": {
"source": 0.39,
"target": 0.91,
"change": 0.52
},
"bbbp": {
"source": 0.26,
"target": 0.61,
"change": 0.35
},
"mutagenicit... | 1 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 | drd2+plogp+qed |
mumoinstruct:train:d33614071d6a4eb8 | 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)c1ccccc1 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1C(OCc4c5ccccc5cc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.63, "target": -19.51, "change": 5.12}, "qed": {"source": 0.32, "target": 0.67, "change": 0.35}, "drd2": {"source": 0.19, "target": 0.67, "change": 0.48}, "bbbp": {"source": 0.86, "target": 0.82... | drd2+plogp+qed | Oc1ccc2c3c1OC1C(OCc4c5ccccc5cc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | {
"plogp": {
"source": -24.63,
"target": -19.51,
"change": 5.12
},
"qed": {
"source": 0.32,
"target": 0.67,
"change": 0.35
},
"drd2": {
"source": 0.19,
"target": 0.67,
"change": 0.48
},
"bbbp": {
"source": 0.86,
"target": 0.82,
"change": -0.04
},
"mutage... | 4 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:b37e7364764fdd57 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(NC(N)=O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccn3)CC2)C1 </SMILES> | {"source_smiles": "CCC(NC(N)=O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1", "properties": {"plogp": {"source": 0.09, "target": 1.6, "change": 1.51}, "qed": {"source": 0.44, "target": 0.55, "change": 0.11}, "drd2": {"source": 0.17, "target": 0.49, "change": 0.32}, "bbbp": {"source": 0.94, "target": 0.93, "change... | drd2+plogp+qed | CCC(NC(N)=O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccn3)CC2)C1 | {
"plogp": {
"source": 0.09,
"target": 1.6,
"change": 1.51
},
"qed": {
"source": 0.44,
"target": 0.55,
"change": 0.11
},
"drd2": {
"source": 0.17,
"target": 0.49,
"change": 0.32
},
"bbbp": {
"source": 0.94,
"target": 0.93,
"change": -0.01
},
"mutagenicit... | 1 | train | seen | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccn3)CC2)C1 | drd2+plogp+qed |
mumoinstruct:train:b60abc6f790c9f56 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(N2CCC3(CC2)CC(=O)NC(=O)C3)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(N2CCC3(CC2)CC(=O)NC(=O)C3)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -1.18, "target": -0.01, "change": 1.17}, "qed": {"source": 0.57, "target": 0.85, "change": 0.28}, "drd2": {"source": 0.01, "target": 0.65, "change": 0.64}, "bbbp": {"source": 0.78, "target": 0.91, "change": 0.13}... | drd2+plogp+qed | CCc1ncnc(N2CCC3(CC2)CC(=O)NC(=O)C3)c1C#Cc1ccc(N)nc1 | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -1.18,
"target": -0.01,
"change": 1.17
},
"qed": {
"source": 0.57,
"target": 0.85,
"change": 0.28
},
"drd2": {
"source": 0.01,
"target": 0.65,
"change": 0.64
},
"bbbp": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"mutagenic... | 2 | train | seen | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:174c2962dbd53eac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -27.84, "target": -18.58, "change": 9.26}, "qed": {"source": 0.35, "target": 0.55, "change": 0.2}, "drd2": {"source": 0.04, "target": 0.93, "change": 0.89}, "bbbp": {"source": 0.73,... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -27.84,
"target": -18.58,
"change": 9.26
},
"qed": {
"source": 0.35,
"target": 0.55,
"change": 0.2
},
"drd2": {
"source": 0.04,
"target": 0.93,
"change": 0.89
},
"bbbp": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"mutageni... | 1 | train | seen | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | 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(Cc1cccc(Cl)c1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 0.46, "target": 2.58, "change": 2.12}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.48, "change": 0.47}, "bbbp": {"source": 0.83, "target": 0.97, "change": 0.14}, "mutagenicity": {"... | drd2+plogp+qed | O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1 | O=C(Cc1cccc(Cl)c1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.46,
"target": 2.58,
"change": 2.12
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.48,
"change": 0.47
},
"bbbp": {
"source": 0.83,
"target": 0.97,
"change": 0.14
},
"mutagenicity... | 1 | train | seen | O=C(Cc1cccc(Cl)c1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
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