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:c31c415a24d7529a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[N+](C)(N)CCCN1c2ccccc2Sc2ccc(Cl)cc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 </SMILES> | {"source_smiles": "C[N+](C)(N)CCCN1c2ccccc2Sc2ccc(Cl)cc21", "properties": {"plogp": {"source": 1.87, "target": 2.96, "change": 1.09}, "qed": {"source": 0.51, "target": 0.79, "change": 0.28}, "drd2": {"source": 0.37, "target": 0.87, "change": 0.5}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.01}, "mutagenicity":... | drd2+plogp+qed | C[N+](C)(N)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | {
"plogp": {
"source": 1.87,
"target": 2.96,
"change": 1.09
},
"qed": {
"source": 0.51,
"target": 0.79,
"change": 0.28
},
"drd2": {
"source": 0.37,
"target": 0.87,
"change": 0.5
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicity": ... | 2 | train | seen | CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | 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> Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 </SMILES> | {"source_smiles": "Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1", "properties": {"plogp": {"source": 0.79, "target": 2.95, "change": 2.16}, "qed": {"source": 0.22, "target": 0.42, "change": 0.2}, "drd2": {"source": 0.07, "target": 0.9, "change": 0.83}, "bbbp": {"source": 0.95, "target": 0.83, "change... | drd2+plogp+qed | Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 | Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | {
"plogp": {
"source": 0.79,
"target": 2.95,
"change": 2.16
},
"qed": {
"source": 0.22,
"target": 0.42,
"change": 0.2
},
"drd2": {
"source": 0.07,
"target": 0.9,
"change": 0.83
},
"bbbp": {
"source": 0.95,
"target": 0.83,
"change": -0.12
},
"mutagenicity... | 2 | train | seen | Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:05805892ff846a4d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)NC(=O)C1CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C(O5)C1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> O=C1C(Cc2ccccc2)CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "CC(C)NC(=O)C1CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C(O5)C1=O", "properties": {"plogp": {"source": -21.01, "target": -19.57, "change": 1.44}, "qed": {"source": 0.63, "target": 0.78, "change": 0.15}, "drd2": {"source": 0.08, "target": 0.53, "change": 0.45}, "bbbp": {"source": 0.87, "target": 0.96, "change... | drd2+plogp+qed | CC(C)NC(=O)C1CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C(O5)C1=O | O=C1C(Cc2ccccc2)CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.01,
"target": -19.57,
"change": 1.44
},
"qed": {
"source": 0.63,
"target": 0.78,
"change": 0.15
},
"drd2": {
"source": 0.08,
"target": 0.53,
"change": 0.45
},
"bbbp": {
"source": 0.87,
"target": 0.96,
"change": 0.09
},
"mutagen... | 0 | train | seen | O=C1C(Cc2ccccc2)CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:9e50914d25491f2d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CC(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 1.25, "change": 1.11}, "qed": {"source": 0.59, "target": 0.74, "change": 0.15}, "drd2": {"source": 0.3, "target": 0.83, "change": 0.53}, "bbbp": {"source": 0.68, "target": 0.97, "change": ... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | CC(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.14,
"target": 1.25,
"change": 1.11
},
"qed": {
"source": 0.59,
"target": 0.74,
"change": 0.15
},
"drd2": {
"source": 0.3,
"target": 0.83,
"change": 0.53
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity... | 5 | train | seen | CC(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:8504effee7c42d75 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> COc1ccccc1N1CCN(Cc2c[nH]c3ccccc23)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1", "properties": {"plogp": {"source": -0.31, "target": 2.33, "change": 2.64}, "qed": {"source": 0.3, "target": 0.8, "change": 0.5}, "drd2": {"source": 0.2, "target": 0.87, "change": 0.67}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.... | drd2+plogp+qed | COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1 | COc1ccccc1N1CCN(Cc2c[nH]c3ccccc23)CC1 | {
"plogp": {
"source": -0.31,
"target": 2.33,
"change": 2.64
},
"qed": {
"source": 0.3,
"target": 0.8,
"change": 0.5
},
"drd2": {
"source": 0.2,
"target": 0.87,
"change": 0.67
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicity":... | 1 | train | seen | COc1ccccc1N1CCN(Cc2c[nH]c3ccccc23)CC1 | drd2+plogp+qed |
mumoinstruct:train:aabee4ea4c2e296c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]c2cc(Cc3nnn[nH]3)ccc2c2c1CCCN2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CN(C)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 </SMILES> | {"source_smiles": "O=c1[nH]c2cc(Cc3nnn[nH]3)ccc2c2c1CCCN2", "properties": {"plogp": {"source": -0.83, "target": 0.38, "change": 1.21}, "qed": {"source": 0.65, "target": 0.86, "change": 0.21}, "drd2": {"source": 0.07, "target": 0.51, "change": 0.44}, "bbbp": {"source": 0.76, "target": 0.96, "change": 0.2}, "mutagenicity... | drd2+plogp+qed | O=c1[nH]c2cc(Cc3nnn[nH]3)ccc2c2c1CCCN2 | CN(C)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 | {
"plogp": {
"source": -0.83,
"target": 0.38,
"change": 1.21
},
"qed": {
"source": 0.65,
"target": 0.86,
"change": 0.21
},
"drd2": {
"source": 0.07,
"target": 0.51,
"change": 0.44
},
"bbbp": {
"source": 0.76,
"target": 0.96,
"change": 0.2
},
"mutagenicit... | 2 | train | seen | CN(C)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 | drd2+plogp+qed |
mumoinstruct:train:f5516c8bd571e745 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=CN1CCN(C=C2N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CCCN1CCN(C=C2N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1 </SMILES> | {"source_smiles": "O=CN1CCN(C=C2N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1", "properties": {"plogp": {"source": -3.32, "target": -2.2, "change": 1.12}, "qed": {"source": 0.55, "target": 0.67, "change": 0.12}, "drd2": {"source": 0.04, "target": 0.46, "change": 0.42}, "bbbp": {"source": 0.89, "target": 0.97, "change": 0.08... | drd2+plogp+qed | O=CN1CCN(C=C2N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1 | CCCN1CCN(C=C2N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1 | {
"plogp": {
"source": -3.32,
"target": -2.2,
"change": 1.12
},
"qed": {
"source": 0.55,
"target": 0.67,
"change": 0.12
},
"drd2": {
"source": 0.04,
"target": 0.46,
"change": 0.42
},
"bbbp": {
"source": 0.89,
"target": 0.97,
"change": 0.08
},
"mutagenici... | 1 | train | seen | CCCN1CCN(C=C2N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1 | drd2+plogp+qed |
mumoinstruct:train:05dbb71aebb8adbd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccc(F)cc4c2CC3(O)C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5", "properties": {"plogp": {"source": -28.97, "target": -26.45, "change": 2.52}, "qed": {"source": 0.27, "target": 0.55, "change": 0.28}, "drd2": {"source": 0.04, "target": 0.99, "change": 0.95}, "bbbp": {"source": 0.55, ... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccc(F)cc4c2CC3(O)C1C5 | {
"plogp": {
"source": -28.97,
"target": -26.45,
"change": 2.52
},
"qed": {
"source": 0.27,
"target": 0.55,
"change": 0.28
},
"drd2": {
"source": 0.04,
"target": 0.99,
"change": 0.95
},
"bbbp": {
"source": 0.55,
"target": 0.96,
"change": 0.41
},
"mutagen... | 5 | train | seen | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccc(F)cc4c2CC3(O)C1C5 | drd2+plogp+qed |
mumoinstruct:train:cc30a8a7b7a11133 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> Oc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.34, "target": -19.32, "change": 1.02}, "qed": {"source": 0.16, "target": 0.5, "change": 0.34}, "drd2": {"source": 0.43, "target": 0.96, "change": 0.53}, "bbbp": {"source": 0.58, "target": 0.... | drd2+plogp+qed | N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | Oc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.34,
"target": -19.32,
"change": 1.02
},
"qed": {
"source": 0.16,
"target": 0.5,
"change": 0.34
},
"drd2": {
"source": 0.43,
"target": 0.96,
"change": 0.53
},
"bbbp": {
"source": 0.58,
"target": 0.88,
"change": 0.3
},
"mutagenic... | 2 | train | seen | Oc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:09ea491b93fbe0bb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Oc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1", "properties": {"plogp": {"source": -7.32, "target": 2.14, "change": 9.46}, "qed": {"source": 0.6, "target": 0.93, "change": 0.33}, "drd2": {"source": 0.06, "target": 0.82, "change": 0.76}, "bbbp": {"source": 0.98, "target": 0.94, "change": -0.04}, "mutag... | drd2+plogp+qed | c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1 | Oc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 | {
"plogp": {
"source": -7.32,
"target": 2.14,
"change": 9.46
},
"qed": {
"source": 0.6,
"target": 0.93,
"change": 0.33
},
"drd2": {
"source": 0.06,
"target": 0.82,
"change": 0.76
},
"bbbp": {
"source": 0.98,
"target": 0.94,
"change": -0.04
},
"mutagenici... | 5 | train | seen | Oc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:6ec4ddae751ce53e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[S+]([O-])c1cc(=O)n(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)cc1F </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> N#CC(Cc1ccc(N2CCN(C3CC3)CC2)cc1F)NC(=O)C1NC2CCC1C2 </SMILES> | {"source_smiles": "C[S+]([O-])c1cc(=O)n(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)cc1F", "properties": {"plogp": {"source": -3.46, "target": -2.21, "change": 1.25}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.04, "target": 0.38, "change": 0.34}, "bbbp": {"source": 0.82, "target": 0.95, "c... | drd2+plogp+qed | C[S+]([O-])c1cc(=O)n(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)cc1F | N#CC(Cc1ccc(N2CCN(C3CC3)CC2)cc1F)NC(=O)C1NC2CCC1C2 | {
"plogp": {
"source": -3.46,
"target": -2.21,
"change": 1.25
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.04,
"target": 0.38,
"change": 0.34
},
"bbbp": {
"source": 0.82,
"target": 0.95,
"change": 0.13
},
"mutagenic... | 5 | train | seen | N#CC(Cc1ccc(N2CCN(C3CC3)CC2)cc1F)NC(=O)C1NC2CCC1C2 | drd2+plogp+qed |
mumoinstruct:train:20e6d1acf7ecff8e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]=C([S-])NCCc1c[nH]c2ccccc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CNCCc1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "C[NH+]=C([S-])NCCc1c[nH]c2ccccc12", "properties": {"plogp": {"source": -1.89, "target": 1.25, "change": 3.14}, "qed": {"source": 0.39, "target": 0.73, "change": 0.34}, "drd2": {"source": 0.04, "target": 0.73, "change": 0.69}, "bbbp": {"source": 0.8, "target": 0.98, "change": 0.18}, "mutagenicity": {"... | drd2+plogp+qed | C[NH+]=C([S-])NCCc1c[nH]c2ccccc12 | CNCCc1c[nH]c2ccccc12 | {
"plogp": {
"source": -1.89,
"target": 1.25,
"change": 3.14
},
"qed": {
"source": 0.39,
"target": 0.73,
"change": 0.34
},
"drd2": {
"source": 0.04,
"target": 0.73,
"change": 0.69
},
"bbbp": {
"source": 0.8,
"target": 0.98,
"change": 0.18
},
"mutagenicit... | 4 | train | seen | CNCCc1c[nH]c2ccccc12 | drd2+plogp+qed |
mumoinstruct:train:fa21802e6e435587 | 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)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "COC(CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)OC", "properties": {"plogp": {"source": 0.24, "target": 1.44, "change": 1.2}, "qed": {"source": 0.58, "target": 0.75, "change": 0.17}, "drd2": {"source": 0.38, "target": 0.78, "change": 0.4}, "bbbp": {"source": 0.95, "target": 0.97, "change": 0.02}, "mut... | drd2+plogp+qed | COC(CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)OC | CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.24,
"target": 1.44,
"change": 1.2
},
"qed": {
"source": 0.58,
"target": 0.75,
"change": 0.17
},
"drd2": {
"source": 0.38,
"target": 0.78,
"change": 0.4
},
"bbbp": {
"source": 0.95,
"target": 0.97,
"change": 0.02
},
"mutagenicity"... | 4 | train | seen | CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:874f6532bdd47601 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)NCC1COc2ccccc2O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> c1ccc2c(c1)OCC(CNCC1COc3ccccc3O1)O2 </SMILES> | {"source_smiles": "NS(=O)(=O)NCC1COc2ccccc2O1", "properties": {"plogp": {"source": -1.42, "target": 0.09, "change": 1.51}, "qed": {"source": 0.76, "target": 0.94, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.94, "change": 0.94}, "bbbp": {"source": 0.96, "target": 0.95, "change": -0.01}, "mutagenicity": {"source... | drd2+plogp+qed | NS(=O)(=O)NCC1COc2ccccc2O1 | c1ccc2c(c1)OCC(CNCC1COc3ccccc3O1)O2 | {
"plogp": {
"source": -1.42,
"target": 0.09,
"change": 1.51
},
"qed": {
"source": 0.76,
"target": 0.94,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0.94,
"change": 0.94
},
"bbbp": {
"source": 0.96,
"target": 0.95,
"change": -0.01
},
"mutagenicity... | 4 | train | seen | c1ccc2c(c1)OCC(CNCC1COc3ccccc3O1)O2 | drd2+plogp+qed |
mumoinstruct:train:e36b66adf85ca557 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> COc1ccccc1N1CCN(Cc2ccccc2CN2C(=O)CCC2=O)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1", "properties": {"plogp": {"source": -0.31, "target": 1.45, "change": 1.76}, "qed": {"source": 0.3, "target": 0.71, "change": 0.41}, "drd2": {"source": 0.2, "target": 0.86, "change": 0.66}, "bbbp": {"source": 0.98, "target": 0.99, "change": ... | drd2+plogp+qed | COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1 | COc1ccccc1N1CCN(Cc2ccccc2CN2C(=O)CCC2=O)CC1 | {
"plogp": {
"source": -0.31,
"target": 1.45,
"change": 1.76
},
"qed": {
"source": 0.3,
"target": 0.71,
"change": 0.41
},
"drd2": {
"source": 0.2,
"target": 0.86,
"change": 0.66
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicity... | 0 | train | seen | COc1ccccc1N1CCN(Cc2ccccc2CN2C(=O)CCC2=O)CC1 | drd2+plogp+qed |
mumoinstruct:train:553592fbdd2db4b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnc2cc(-c3ccc(C(=N)NO)cc3)nc(NC3CCOC3)c2c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(NC3CCOC3)c2c1=O </SMILES> | {"source_smiles": "Cn1cnc2cc(-c3ccc(C(=N)NO)cc3)nc(NC3CCOC3)c2c1=O", "properties": {"plogp": {"source": -0.94, "target": 0.65, "change": 1.59}, "qed": {"source": 0.31, "target": 0.59, "change": 0.28}, "drd2": {"source": 0.0, "target": 0.27, "change": 0.27}, "bbbp": {"source": 0.53, "target": 0.8, "change": 0.27}, "muta... | drd2+plogp+qed | Cn1cnc2cc(-c3ccc(C(=N)NO)cc3)nc(NC3CCOC3)c2c1=O | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(NC3CCOC3)c2c1=O | {
"plogp": {
"source": -0.94,
"target": 0.65,
"change": 1.59
},
"qed": {
"source": 0.31,
"target": 0.59,
"change": 0.28
},
"drd2": {
"source": 0,
"target": 0.27,
"change": 0.27
},
"bbbp": {
"source": 0.53,
"target": 0.8,
"change": 0.27
},
"mutagenicity":... | 0 | train | seen | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(NC3CCOC3)c2c1=O | drd2+plogp+qed |
mumoinstruct:train:6ef1f7a11b55c537 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]c2ccc(OCCN3CCNCC3)cc2c2c1CCCN2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CCCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1 </SMILES> | {"source_smiles": "O=c1[nH]c2ccc(OCCN3CCNCC3)cc2c2c1CCCN2", "properties": {"plogp": {"source": -0.2, "target": 1.19, "change": 1.39}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.41, "target": 0.66, "change": 0.25}, "bbbp": {"source": 0.83, "target": 0.97, "change": 0.14}, "mutagenicity"... | drd2+plogp+qed | O=c1[nH]c2ccc(OCCN3CCNCC3)cc2c2c1CCCN2 | CCCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1 | {
"plogp": {
"source": -0.2,
"target": 1.19,
"change": 1.39
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0.41,
"target": 0.66,
"change": 0.25
},
"bbbp": {
"source": 0.83,
"target": 0.97,
"change": 0.14
},
"mutagenicity... | 1 | train | seen | CCCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1 | drd2+plogp+qed |
mumoinstruct:train:56f797305e3cac33 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc2c(c1)CCc1ccccc1N2CCCN1CCN(CCNc2c3ccccc3nc3ccccc23)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> c1ccc(CN2CCN(CCNc3c4ccccc4nc4ccccc34)CC2)cc1 </SMILES> | {"source_smiles": "c1ccc2c(c1)CCc1ccccc1N2CCCN1CCN(CCNc2c3ccccc3nc3ccccc23)CC1", "properties": {"plogp": {"source": 0.33, "target": 2.96, "change": 2.63}, "qed": {"source": 0.22, "target": 0.48, "change": 0.26}, "drd2": {"source": 0.12, "target": 0.33, "change": 0.21}, "bbbp": {"source": 0.97, "target": 0.99, "change":... | drd2+plogp+qed | c1ccc2c(c1)CCc1ccccc1N2CCCN1CCN(CCNc2c3ccccc3nc3ccccc23)CC1 | c1ccc(CN2CCN(CCNc3c4ccccc4nc4ccccc34)CC2)cc1 | {
"plogp": {
"source": 0.33,
"target": 2.96,
"change": 2.63
},
"qed": {
"source": 0.22,
"target": 0.48,
"change": 0.26
},
"drd2": {
"source": 0.12,
"target": 0.33,
"change": 0.21
},
"bbbp": {
"source": 0.97,
"target": 0.99,
"change": 0.02
},
"mutagenicit... | 0 | train | seen | c1ccc(CN2CCN(CCNc3c4ccccc4nc4ccccc34)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:38a06b344463168b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(C2CCc3cc(Oc4ncc(CN5CC6CCC(CC6)C5)s4)ccc3O2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 </SMILES> | {"source_smiles": "c1ccc(C2CCc3cc(Oc4ncc(CN5CC6CCC(CC6)C5)s4)ccc3O2)cc1", "properties": {"plogp": {"source": -1.45, "target": 1.85, "change": 3.3}, "qed": {"source": 0.44, "target": 0.59, "change": 0.15}, "drd2": {"source": 0.15, "target": 0.47, "change": 0.32}, "bbbp": {"source": 0.92, "target": 0.97, "change": 0.05},... | drd2+plogp+qed | c1ccc(C2CCc3cc(Oc4ncc(CN5CC6CCC(CC6)C5)s4)ccc3O2)cc1 | CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | {
"plogp": {
"source": -1.45,
"target": 1.85,
"change": 3.3
},
"qed": {
"source": 0.44,
"target": 0.59,
"change": 0.15
},
"drd2": {
"source": 0.15,
"target": 0.47,
"change": 0.32
},
"bbbp": {
"source": 0.92,
"target": 0.97,
"change": 0.05
},
"mutagenicit... | 5 | train | seen | CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | drd2+plogp+qed |
mumoinstruct:train:a3eb8899f73e1b54 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -1.49, "target": 0.9, "change": 2.39}, "qed": {"source": 0.48, "target": 0.89, "change": 0.41}, "drd2": {"source": 0.05, "target": 0.47, "change": 0.42}, "bbbp": {"source": 0.24, "target": 0.55, "change": 0.3... | drd2+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -1.49,
"target": 0.9,
"change": 2.39
},
"qed": {
"source": 0.48,
"target": 0.89,
"change": 0.41
},
"drd2": {
"source": 0.05,
"target": 0.47,
"change": 0.42
},
"bbbp": {
"source": 0.24,
"target": 0.55,
"change": 0.31
},
"mutagenicit... | 1 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | drd2+plogp+qed |
mumoinstruct:train:d7b466353effb98b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-c2nnnn2C)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-c2nnnn2C)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": 0.05, "target": 1.53, "change": 1.48}, "qed": {"source": 0.69, "target": 0.83, "change": 0.14}, "drd2": {"source": 0.05, "target": 0.7, "change": 0.65}, "bbbp": {"source": 0.88, "target": 0.97, "change": 0.09}, "mutagenicity... | drd2+plogp+qed | COc1ccc(-c2nnnn2C)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.05,
"target": 1.53,
"change": 1.48
},
"qed": {
"source": 0.69,
"target": 0.83,
"change": 0.14
},
"drd2": {
"source": 0.05,
"target": 0.7,
"change": 0.65
},
"bbbp": {
"source": 0.88,
"target": 0.97,
"change": 0.09
},
"mutagenicity... | 5 | train | seen | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:6f6df171a04e7961 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4cccc(N=C=S)c4)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> Nc1ccc(Cn2c3c(c4ccccc42)CC2(O)C4Cc5ccc(O)c6c5C2(CCN4CC2CC2)C3O6)cc1 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4cccc(N=C=S)c4)CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.83, "target": -18.31, "change": 6.52}, "qed": {"source": 0.24, "target": 0.34, "change": 0.1}, "drd2": {"source": 0.34, "target": 0.55, "change": 0.21}, "bbbp": {"source": 0.93, "target": ... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4cccc(N=C=S)c4)CC4(O)C(C2)N(CC2CC2)CCC314 | Nc1ccc(Cn2c3c(c4ccccc42)CC2(O)C4Cc5ccc(O)c6c5C2(CCN4CC2CC2)C3O6)cc1 | {
"plogp": {
"source": -24.83,
"target": -18.31,
"change": 6.52
},
"qed": {
"source": 0.24,
"target": 0.34,
"change": 0.1
},
"drd2": {
"source": 0.34,
"target": 0.55,
"change": 0.21
},
"bbbp": {
"source": 0.93,
"target": 0.96,
"change": 0.03
},
"mutageni... | 1 | train | seen | Nc1ccc(Cn2c3c(c4ccccc42)CC2(O)C4Cc5ccc(O)c6c5C2(CCN4CC2CC2)C3O6)cc1 | drd2+plogp+qed |
mumoinstruct:train:400d3c9301183ab5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(CC#N)C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 </SMILES> | {"source_smiles": "CNC(CC#N)C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1", "properties": {"plogp": {"source": -0.56, "target": 0.75, "change": 1.31}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.31, "change": 0.28}, "bbbp": {"source": 0.61, "target": 0.67, "change": 0.... | drd2+plogp+qed | CNC(CC#N)C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | {
"plogp": {
"source": -0.56,
"target": 0.75,
"change": 1.31
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.31,
"change": 0.28
},
"bbbp": {
"source": 0.61,
"target": 0.67,
"change": 0.06
},
"mutagenicit... | 5 | train | seen | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | drd2+plogp+qed |
mumoinstruct:train:de018943c63f95eb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccc(S(N)(=O)=O)cc2)C3=O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccccc2Cl)C3=O)CC1 </SMILES> | {"source_smiles": "CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccc(S(N)(=O)=O)cc2)C3=O)CC1", "properties": {"plogp": {"source": 0.23, "target": 1.7, "change": 1.47}, "qed": {"source": 0.64, "target": 0.76, "change": 0.12}, "drd2": {"source": 0.21, "target": 0.82, "change": 0.61}, "bbbp": {"source": 0.5, "target": 0.79, "change": 0.29... | drd2+plogp+qed | CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccc(S(N)(=O)=O)cc2)C3=O)CC1 | CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccccc2Cl)C3=O)CC1 | {
"plogp": {
"source": 0.23,
"target": 1.7,
"change": 1.47
},
"qed": {
"source": 0.64,
"target": 0.76,
"change": 0.12
},
"drd2": {
"source": 0.21,
"target": 0.82,
"change": 0.61
},
"bbbp": {
"source": 0.5,
"target": 0.79,
"change": 0.29
},
"mutagenicity"... | 1 | train | seen | CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccccc2Cl)C3=O)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> Cc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.33, "change": 2.27}, "qed": {"source": 0.34, "target": 0.65, "change": 0.31}, "drd2": {"source": 0.06, "target": 0.47, "change": 0.41}, "bbbp": {"source": 0.52, "target": 0.77, "cha... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | Cc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | {
"plogp": {
"source": -21.6,
"target": -19.33,
"change": 2.27
},
"qed": {
"source": 0.34,
"target": 0.65,
"change": 0.31
},
"drd2": {
"source": 0.06,
"target": 0.47,
"change": 0.41
},
"bbbp": {
"source": 0.52,
"target": 0.77,
"change": 0.25
},
"mutageni... | 0 | train | seen | Cc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | drd2+plogp+qed |
mumoinstruct:train:194d2b64ff114071 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC1CN(CCCc2ccccc2)CCC1(C)c1cccc(O)c1 </SMILES> | {"source_smiles": "CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1", "properties": {"plogp": {"source": -0.51, "target": 1.91, "change": 2.42}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.07, "target": 0.84, "change": 0.77}, "bbbp": {"source": 0.71, "target": 0.96, "change": 0.25}, "mutagenic... | drd2+plogp+qed | CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 | CC1CN(CCCc2ccccc2)CCC1(C)c1cccc(O)c1 | {
"plogp": {
"source": -0.51,
"target": 1.91,
"change": 2.42
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0.07,
"target": 0.84,
"change": 0.77
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenici... | 4 | train | seen | CC1CN(CCCc2ccccc2)CCC1(C)c1cccc(O)c1 | drd2+plogp+qed |
mumoinstruct:train:a936c5fa61fd65d9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)CCO3)n1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) ... | <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OC2CCCN(C)C2)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)CCO3)n1", "properties": {"plogp": {"source": -1.97, "target": 0.73, "change": 2.7}, "qed": {"source": 0.41, "target": 0.57, "change": 0.16}, "drd2": {"source": 0.2, "target": 0.7, "change": 0.5}, "bbbp": {"source": 0.71, "target": 0.77... | drd2+plogp+qed | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)CCO3)n1 | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OC2CCCN(C)C2)n1 | {
"plogp": {
"source": -1.97,
"target": 0.73,
"change": 2.7
},
"qed": {
"source": 0.41,
"target": 0.57,
"change": 0.16
},
"drd2": {
"source": 0.2,
"target": 0.7,
"change": 0.5
},
"bbbp": {
"source": 0.71,
"target": 0.77,
"change": 0.06
},
"mutagenicity":... | 0 | train | seen | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OC2CCCN(C)C2)n1 | drd2+plogp+qed |
mumoinstruct:train:bd25c176d4830847 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1C(c2ccc([N+](=O)[O-])cc2)CC2CCC1N2C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COC(=O)C1C(c2ccc(-c3cc(F)cc(F)c3)cc2)CC2CCC1N2C </SMILES> | {"source_smiles": "COC(=O)C1C(c2ccc([N+](=O)[O-])cc2)CC2CCC1N2C", "properties": {"plogp": {"source": -1.16, "target": 0.23, "change": 1.39}, "qed": {"source": 0.49, "target": 0.75, "change": 0.26}, "drd2": {"source": 0.02, "target": 0.32, "change": 0.3}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagen... | drd2+plogp+qed | COC(=O)C1C(c2ccc([N+](=O)[O-])cc2)CC2CCC1N2C | COC(=O)C1C(c2ccc(-c3cc(F)cc(F)c3)cc2)CC2CCC1N2C | {
"plogp": {
"source": -1.16,
"target": 0.23,
"change": 1.39
},
"qed": {
"source": 0.49,
"target": 0.75,
"change": 0.26
},
"drd2": {
"source": 0.02,
"target": 0.32,
"change": 0.3
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity":... | 0 | train | seen | COC(=O)C1C(c2ccc(-c3cc(F)cc(F)c3)cc2)CC2CCC1N2C | drd2+plogp+qed |
mumoinstruct:train:2459206666282cfa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC(CCc2c[nH]cn2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> c1ccc(CN2CCC(CCc3c[nH]cn3)CC2)cc1 </SMILES> | {"source_smiles": "CN1CCC(CCc2c[nH]cn2)CC1", "properties": {"plogp": {"source": 0.09, "target": 1.71, "change": 1.62}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.18, "target": 0.69, "change": 0.51}, "bbbp": {"source": 0.93, "target": 0.97, "change": 0.04}, "mutagenicity": {"source": 0.... | drd2+plogp+qed | CN1CCC(CCc2c[nH]cn2)CC1 | c1ccc(CN2CCC(CCc3c[nH]cn3)CC2)cc1 | {
"plogp": {
"source": 0.09,
"target": 1.71,
"change": 1.62
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0.18,
"target": 0.69,
"change": 0.51
},
"bbbp": {
"source": 0.93,
"target": 0.97,
"change": 0.04
},
"mutagenicity... | 4 | train | seen | c1ccc(CN2CCC(CCc3c[nH]cn3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:aff68a92e4d6f05d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cnc(Cl)nc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cnc(Cl)nc2)CC1", "properties": {"plogp": {"source": 0.75, "target": 2.03, "change": 1.28}, "qed": {"source": 0.43, "target": 0.57, "change": 0.14}, "drd2": {"source": 0.36, "target": 0.8, "change": 0.44}, "bbbp": {"source": 0.87, "target": 0.91, "change": 0.04}, "muta... | drd2+plogp+qed | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cnc(Cl)nc2)CC1 | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": 0.75,
"target": 2.03,
"change": 1.28
},
"qed": {
"source": 0.43,
"target": 0.57,
"change": 0.14
},
"drd2": {
"source": 0.36,
"target": 0.8,
"change": 0.44
},
"bbbp": {
"source": 0.87,
"target": 0.91,
"change": 0.04
},
"mutagenicity... | 0 | train | seen | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccc(Cl)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:8c475f3a36f4277a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]c2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2[nH]c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Nc1cccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 </SMILES> | {"source_smiles": "O=c1[nH]c2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2[nH]c1=O", "properties": {"plogp": {"source": 1.11, "target": 2.25, "change": 1.14}, "qed": {"source": 0.64, "target": 0.86, "change": 0.22}, "drd2": {"source": 0.47, "target": 0.84, "change": 0.37}, "bbbp": {"source": 0.88, "target": 0.99, "change": 0.... | drd2+plogp+qed | O=c1[nH]c2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2[nH]c1=O | Nc1cccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 | {
"plogp": {
"source": 1.11,
"target": 2.25,
"change": 1.14
},
"qed": {
"source": 0.64,
"target": 0.86,
"change": 0.22
},
"drd2": {
"source": 0.47,
"target": 0.84,
"change": 0.37
},
"bbbp": {
"source": 0.88,
"target": 0.99,
"change": 0.11
},
"mutagenicit... | 2 | train | seen | Nc1cccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:c498a5572fd6f223 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nccc(-c2ccc(C(=O)N3CC4CC3CN4c3ccc(F)cc3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> CCCN1CCN(C(=O)c2ccc(-c3ccnc(CC)c3C#Cc3ccc(N)nc3)cc2F)CC1 </SMILES> | {"source_smiles": "CCc1nccc(-c2ccc(C(=O)N3CC4CC3CN4c3ccc(F)cc3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.4, "target": 1.61, "change": 1.21}, "qed": {"source": 0.37, "target": 0.57, "change": 0.2}, "drd2": {"source": 0.04, "target": 0.67, "change": 0.63}, "bbbp": {"source": 0.62, "target": 0.74, "ch... | drd2+plogp+qed | CCc1nccc(-c2ccc(C(=O)N3CC4CC3CN4c3ccc(F)cc3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCCN1CCN(C(=O)c2ccc(-c3ccnc(CC)c3C#Cc3ccc(N)nc3)cc2F)CC1 | {
"plogp": {
"source": 0.4,
"target": 1.61,
"change": 1.21
},
"qed": {
"source": 0.37,
"target": 0.57,
"change": 0.2
},
"drd2": {
"source": 0.04,
"target": 0.67,
"change": 0.63
},
"bbbp": {
"source": 0.62,
"target": 0.74,
"change": 0.12
},
"mutagenicity"... | 1 | train | seen | CCCN1CCN(C(=O)c2ccc(-c3ccnc(CC)c3C#Cc3ccc(N)nc3)cc2F)CC1 | drd2+plogp+qed |
mumoinstruct:train:82465d25b1a36332 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(CN2CCC(CCC(=O)c3cc4c5c(ccn5C(=O)CC4)c3)CC2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> COc1cccc(CN2CCC(CCC(=O)c3ccc4c(c3)CCN4)CC2)c1 </SMILES> | {"source_smiles": "COc1cccc(CN2CCC(CCC(=O)c3cc4c5c(ccn5C(=O)CC4)c3)CC2)c1", "properties": {"plogp": {"source": -14.94, "target": 2.58, "change": 17.52}, "qed": {"source": 0.49, "target": 0.72, "change": 0.23}, "drd2": {"source": 0.18, "target": 0.72, "change": 0.54}, "bbbp": {"source": 0.93, "target": 0.99, "change": 0... | drd2+plogp+qed | COc1cccc(CN2CCC(CCC(=O)c3cc4c5c(ccn5C(=O)CC4)c3)CC2)c1 | COc1cccc(CN2CCC(CCC(=O)c3ccc4c(c3)CCN4)CC2)c1 | {
"plogp": {
"source": -14.94,
"target": 2.58,
"change": 17.52
},
"qed": {
"source": 0.49,
"target": 0.72,
"change": 0.23
},
"drd2": {
"source": 0.18,
"target": 0.72,
"change": 0.54
},
"bbbp": {
"source": 0.93,
"target": 0.99,
"change": 0.06
},
"mutageni... | 2 | train | seen | COc1cccc(CN2CCC(CCC(=O)c3ccc4c(c3)CCN4)CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:3de5efbd7aaef6bb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C1CC2C3Cc4ccc(O)cc4C2(CCN3CC2CC2)CC1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=C1CC23CCN(CC4CC4)C(Cc4ccc(O)cc42)C3CN1 </SMILES> | {"source_smiles": "CCOC(=O)C1CC2C3Cc4ccc(O)cc4C2(CCN3CC2CC2)CC1=O", "properties": {"plogp": {"source": -8.51, "target": -2.03, "change": 6.48}, "qed": {"source": 0.64, "target": 0.88, "change": 0.24}, "drd2": {"source": 0.07, "target": 0.65, "change": 0.58}, "bbbp": {"source": 0.98, "target": 0.97, "change": -0.01}, "m... | drd2+plogp+qed | CCOC(=O)C1CC2C3Cc4ccc(O)cc4C2(CCN3CC2CC2)CC1=O | O=C1CC23CCN(CC4CC4)C(Cc4ccc(O)cc42)C3CN1 | {
"plogp": {
"source": -8.51,
"target": -2.03,
"change": 6.48
},
"qed": {
"source": 0.64,
"target": 0.88,
"change": 0.24
},
"drd2": {
"source": 0.07,
"target": 0.65,
"change": 0.58
},
"bbbp": {
"source": 0.98,
"target": 0.97,
"change": -0.01
},
"mutageni... | 2 | train | seen | O=C1CC23CCN(CC4CC4)C(Cc4ccc(O)cc42)C3CN1 | drd2+plogp+qed |
mumoinstruct:train:d9c7af1a9c0f0857 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)c([N+](=O)[O-])c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> Cc1cc(F)ccc1-n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 </SMILES> | {"source_smiles": "Cn1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)c([N+](=O)[O-])c1", "properties": {"plogp": {"source": -0.4, "target": 0.97, "change": 1.37}, "qed": {"source": 0.49, "target": 0.71, "change": 0.22}, "drd2": {"source": 0.03, "target": 0.3, "change": 0.27}, "bbbp": {"source": 0.13, "target": 0.19, "chan... | drd2+plogp+qed | Cn1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)c([N+](=O)[O-])c1 | Cc1cc(F)ccc1-n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 | {
"plogp": {
"source": -0.4,
"target": 0.97,
"change": 1.37
},
"qed": {
"source": 0.49,
"target": 0.71,
"change": 0.22
},
"drd2": {
"source": 0.03,
"target": 0.3,
"change": 0.27
},
"bbbp": {
"source": 0.13,
"target": 0.19,
"change": 0.06
},
"mutagenicity... | 2 | train | seen | Cc1cc(F)ccc1-n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 | drd2+plogp+qed |
mumoinstruct:train:bb9bb93ee981cc70 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.0, "target": 1.21, "change": 1.21}, "qed": {"source": 0.41, "target": 0.53, "change": 0.12}, "drd2": {"source": 0.1, "target": 0.46, "change": 0.36}, "bbbp": {"source": 0.51, "target": 0.74, ... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0,
"target": 1.21,
"change": 1.21
},
"qed": {
"source": 0.41,
"target": 0.53,
"change": 0.12
},
"drd2": {
"source": 0.1,
"target": 0.46,
"change": 0.36
},
"bbbp": {
"source": 0.51,
"target": 0.74,
"change": 0.23
},
"mutagenicity": ... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:395eb3ef23a1756c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(CO)C1)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(CC1CC(CO)C1)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1", "properties": {"plogp": {"source": 0.97, "target": 2.08, "change": 1.11}, "qed": {"source": 0.63, "target": 0.75, "change": 0.12}, "drd2": {"source": 0.38, "target": 0.98, "change": 0.6}, "bbbp": {"source": 0.94, "target": 0.98, "change": 0.04}, ... | drd2+plogp+qed | O=C(CC1CC(CO)C1)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | O=C(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)c1ccccc1 | {
"plogp": {
"source": 0.97,
"target": 2.08,
"change": 1.11
},
"qed": {
"source": 0.63,
"target": 0.75,
"change": 0.12
},
"drd2": {
"source": 0.38,
"target": 0.98,
"change": 0.6
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenicity... | 2 | train | seen | O=C(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:3cb41285030aa2ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CC[N+](=O)[O-])CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CC[N+](=O)[O-])CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.13, "target": 1.82, "change": 1.95}, "qed": {"source": 0.54, "target": 0.68, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.96, "change": 0.96}, "bbbp": {"source": 0.48, "target": 0.64, "chan... | drd2+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CC[N+](=O)[O-])CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.13,
"target": 1.82,
"change": 1.95
},
"qed": {
"source": 0.54,
"target": 0.68,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.96,
"change": 0.96
},
"bbbp": {
"source": 0.48,
"target": 0.64,
"change": 0.16
},
"mutagenicity"... | 1 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | drd2+plogp+qed |
mumoinstruct:train:d52a2aa33a910922 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 1.64, "change": 2.66}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.28, "target": 1.0, "change": 0.72}, "bbbp": {"source": 0.76, "target": 0.94, "change": 0.18},... | drd2+plogp+qed | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 | {
"plogp": {
"source": -1.02,
"target": 1.64,
"change": 2.66
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.28,
"target": 1,
"change": 0.72
},
"bbbp": {
"source": 0.76,
"target": 0.94,
"change": 0.18
},
"mutagenicity"... | 1 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:385af6486873b160 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccsc5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 2.0, "target": 3.35, "change": 1.35}, "qed": {"source": 0.31, "target": 0.44, "change": 0.13}, "drd2": {"source": 0.23, "target": 0.83, "change": 0.6}, "bbbp": {"source": 0.52, "target": ... | drd2+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccsc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 2,
"target": 3.35,
"change": 1.35
},
"qed": {
"source": 0.31,
"target": 0.44,
"change": 0.13
},
"drd2": {
"source": 0.23,
"target": 0.83,
"change": 0.6
},
"bbbp": {
"source": 0.52,
"target": 0.94,
"change": 0.42
},
"mutagenicity": ... | 4 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccsc5)CC4)cccc3[nH]2)cc1 | drd2+plogp+qed |
mumoinstruct:train:d2e1a9c5d6f2f8a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(N(C)S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(N(C)S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": 0.23, "target": 1.51, "change": 1.28}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.7, "change": 0.67}, "bbbp": {"source": 0.93, "target": 0.96, "change": 0.03}, "mutagen... | drd2+plogp+qed | COc1ccc(N(C)S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.23,
"target": 1.51,
"change": 1.28
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.7,
"change": 0.67
},
"bbbp": {
"source": 0.93,
"target": 0.96,
"change": 0.03
},
"mutagenicity... | 1 | train | seen | COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:c12a59ad110e7be3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(C2=CCN(C)CC2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> CN1CC=C(c2cccc(Oc3ccccc3)c2)CC1 </SMILES> | {"source_smiles": "Cc1cccc(C2=CCN(C)CC2)c1", "properties": {"plogp": {"source": 1.49, "target": 2.65, "change": 1.16}, "qed": {"source": 0.65, "target": 0.82, "change": 0.17}, "drd2": {"source": 0.16, "target": 0.45, "change": 0.29}, "bbbp": {"source": 1.0, "target": 0.99, "change": -0.01}, "mutagenicity": {"source": 0... | drd2+plogp+qed | Cc1cccc(C2=CCN(C)CC2)c1 | CN1CC=C(c2cccc(Oc3ccccc3)c2)CC1 | {
"plogp": {
"source": 1.49,
"target": 2.65,
"change": 1.16
},
"qed": {
"source": 0.65,
"target": 0.82,
"change": 0.17
},
"drd2": {
"source": 0.16,
"target": 0.45,
"change": 0.29
},
"bbbp": {
"source": 1,
"target": 0.99,
"change": -0.01
},
"mutagenicity"... | 4 | train | seen | CN1CC=C(c2cccc(Oc3ccccc3)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:ad64c8ad7b7881ea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1n(-c2ccc(F)cc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> OC(CN1CCN(CCCOc2ccccc2Cl)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "O=c1n(-c2ccc(F)cc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1", "properties": {"plogp": {"source": -0.82, "target": 0.67, "change": 1.49}, "qed": {"source": 0.33, "target": 0.44, "change": 0.11}, "drd2": {"source": 0.13, "target": 0.51, "change": 0.38}, "bbbp": {"source": 0.61, "target": 0.73, "cha... | drd2+plogp+qed | O=c1n(-c2ccc(F)cc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 | OC(CN1CCN(CCCOc2ccccc2Cl)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": -0.82,
"target": 0.67,
"change": 1.49
},
"qed": {
"source": 0.33,
"target": 0.44,
"change": 0.11
},
"drd2": {
"source": 0.13,
"target": 0.51,
"change": 0.38
},
"bbbp": {
"source": 0.61,
"target": 0.73,
"change": 0.12
},
"mutagenici... | 5 | train | seen | OC(CN1CCN(CCCOc2ccccc2Cl)CC1)(Cn1cncn1)c1ccc(F)cc1F | drd2+plogp+qed |
mumoinstruct:train:cc56920bf6cb3dff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2cccc(Cl)c2)CC1 </SMILES> | {"source_smiles": "CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)CC1", "properties": {"plogp": {"source": 0.74, "target": 1.9, "change": 1.16}, "qed": {"source": 0.44, "target": 0.56, "change": 0.12}, "drd2": {"source": 0.43, "target": 0.67, "change": 0.24}, "bbbp": {"source": 0.85, "target": 0.97, "change... | drd2+plogp+qed | CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)CC1 | CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2cccc(Cl)c2)CC1 | {
"plogp": {
"source": 0.74,
"target": 1.9,
"change": 1.16
},
"qed": {
"source": 0.44,
"target": 0.56,
"change": 0.12
},
"drd2": {
"source": 0.43,
"target": 0.67,
"change": 0.24
},
"bbbp": {
"source": 0.85,
"target": 0.97,
"change": 0.12
},
"mutagenicity... | 2 | train | seen | CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2cccc(Cl)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:eba1fa6080bfb217 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)CC(O)C(=O)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)CC(O)C(=O)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.78, "target": 0.04, "change": 1.82}, "qed": {"source": 0.54, "target": 0.78, "change": 0.24}, "drd2": {"source": 0.01, "target": 0.55, "change": 0.54}, "bbbp": {"source": 0.68, "target": 0.97, "c... | drd2+plogp+qed | CS(=O)(=O)CC(O)C(=O)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -1.78,
"target": 0.04,
"change": 1.82
},
"qed": {
"source": 0.54,
"target": 0.78,
"change": 0.24
},
"drd2": {
"source": 0.01,
"target": 0.55,
"change": 0.54
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenici... | 0 | train | seen | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | drd2+plogp+qed |
mumoinstruct:train:527e54874be8bb96 | 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> CCNC(=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": 2.42, "change": 7.3}, "qed": {"source": 0.47, "target": 0.71, "change": 0.24}, "drd2": {"source": 0.12, "target": 1.0, "change": 0.88}, "bbbp": {"source": 0.93, "target": 0.97, "change... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | CCNC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 | {
"plogp": {
"source": -4.88,
"target": 2.42,
"change": 7.3
},
"qed": {
"source": 0.47,
"target": 0.71,
"change": 0.24
},
"drd2": {
"source": 0.12,
"target": 1,
"change": 0.88
},
"bbbp": {
"source": 0.93,
"target": 0.97,
"change": 0.04
},
"mutagenicity":... | 2 | train | seen | CCNC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:d1337b16e6cbafd9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4c(F)c(F)c(F)c(F)c4F)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4c(F)c(F)c(F)c(F)c4F)CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.9, "target": -19.04, "change": 5.86}, "qed": {"source": 0.18, "target": 0.66, "change": 0.48}, "drd2": {"source": 0.15, "target": 0.95, "change": 0.8}, "bbbp": {"source": 0.96, "targ... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4c(F)c(F)c(F)c(F)c4F)CC4(O)C(C2)N(CC2CC2)CCC314 | Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -24.9,
"target": -19.04,
"change": 5.86
},
"qed": {
"source": 0.18,
"target": 0.66,
"change": 0.48
},
"drd2": {
"source": 0.15,
"target": 0.95,
"change": 0.8
},
"bbbp": {
"source": 0.96,
"target": 0.98,
"change": 0.02
},
"mutagenic... | 4 | train | seen | Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:537fdea565a8feb5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cn(C2CC(NCC(=O)O)C(CO)O2)c(=O)[nH]c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CCCN(CCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO </SMILES> | {"source_smiles": "Cc1cn(C2CC(NCC(=O)O)C(CO)O2)c(=O)[nH]c1=O", "properties": {"plogp": {"source": -3.49, "target": -1.88, "change": 1.61}, "qed": {"source": 0.5, "target": 0.77, "change": 0.27}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.24, "target": 0.51, "change": 0.27}, "mutagenic... | drd2+plogp+qed | Cc1cn(C2CC(NCC(=O)O)C(CO)O2)c(=O)[nH]c1=O | CCCN(CCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | {
"plogp": {
"source": -3.49,
"target": -1.88,
"change": 1.61
},
"qed": {
"source": 0.5,
"target": 0.77,
"change": 0.27
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.24,
"target": 0.51,
"change": 0.27
},
"mutagenicity"... | 4 | train | seen | CCCN(CCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | drd2+plogp+qed |
mumoinstruct:train:419cc78b817bba5f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(Cn2nnnc2C(c2ccc(-n3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Clc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 </SMILES> | {"source_smiles": "c1ccc(Cn2nnnc2C(c2ccc(-n3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1", "properties": {"plogp": {"source": -2.93, "target": -1.86, "change": 1.07}, "qed": {"source": 0.41, "target": 0.58, "change": 0.17}, "drd2": {"source": 0.07, "target": 0.63, "change": 0.56}, "bbbp": {"source": 0.93, "target": 0.98, "change": ... | drd2+plogp+qed | c1ccc(Cn2nnnc2C(c2ccc(-n3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1 | Clc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 | {
"plogp": {
"source": -2.93,
"target": -1.86,
"change": 1.07
},
"qed": {
"source": 0.41,
"target": 0.58,
"change": 0.17
},
"drd2": {
"source": 0.07,
"target": 0.63,
"change": 0.56
},
"bbbp": {
"source": 0.93,
"target": 0.98,
"change": 0.05
},
"mutagenic... | 0 | train | seen | Clc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:648d16001274d014 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(CN2CCCN(Cc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)CC2)s1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCCN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1 </SMILES> | {"source_smiles": "Cc1ccc(CN2CCCN(Cc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)CC2)s1", "properties": {"plogp": {"source": 0.14, "target": 2.95, "change": 2.81}, "qed": {"source": 0.52, "target": 0.83, "change": 0.31}, "drd2": {"source": 0.13, "target": 0.45, "change": 0.32}, "bbbp": {"source": 0.95, "target": 0.98, "change": 0.03}, ... | drd2+plogp+qed | Cc1ccc(CN2CCCN(Cc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)CC2)s1 | CCCN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1 | {
"plogp": {
"source": 0.14,
"target": 2.95,
"change": 2.81
},
"qed": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"drd2": {
"source": 0.13,
"target": 0.45,
"change": 0.32
},
"bbbp": {
"source": 0.95,
"target": 0.98,
"change": 0.03
},
"mutagenicit... | 4 | train | seen | CCCN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:84b832c522237869 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> N#Cc1ccc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 1.36, "change": 1.22}, "qed": {"source": 0.59, "target": 0.71, "change": 0.12}, "drd2": {"source": 0.3, "target": 0.95, "change": 0.65}, "bbbp": {"source": 0.68, "target": 0.8, "change": 0... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | N#Cc1ccc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cc1 | {
"plogp": {
"source": 0.14,
"target": 1.36,
"change": 1.22
},
"qed": {
"source": 0.59,
"target": 0.71,
"change": 0.12
},
"drd2": {
"source": 0.3,
"target": 0.95,
"change": 0.65
},
"bbbp": {
"source": 0.68,
"target": 0.8,
"change": 0.12
},
"mutagenicity"... | 0 | train | seen | N#Cc1ccc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:fd0d86b749d566be | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.68, "target": 2.69, "change": 1.01}, "qed": {"source": 0.24, "target": 0.35, "change": 0.11}, "drd2": {"source": 0.36, "target": 0.95, "change": 0.59}, "bbbp": {"source": 0.47, "target": 0.66, "ch... | drd2+plogp+qed | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | {
"plogp": {
"source": 1.68,
"target": 2.69,
"change": 1.01
},
"qed": {
"source": 0.24,
"target": 0.35,
"change": 0.11
},
"drd2": {
"source": 0.36,
"target": 0.95,
"change": 0.59
},
"bbbp": {
"source": 0.47,
"target": 0.66,
"change": 0.19
},
"mutagenicit... | 5 | train | seen | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:92c93f01dfac06e5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C1CC(N2CCN(c3ncc(OS(=O)(=O)O)cn3)CC2)CN1)N1CCC(F)(F)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> O=C(C1CC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CN1)N1CCC(F)(F)C1 </SMILES> | {"source_smiles": "O=C(C1CC(N2CCN(c3ncc(OS(=O)(=O)O)cn3)CC2)CN1)N1CCC(F)(F)C1", "properties": {"plogp": {"source": -2.96, "target": -0.94, "change": 2.02}, "qed": {"source": 0.55, "target": 0.74, "change": 0.19}, "drd2": {"source": 0.14, "target": 0.5, "change": 0.36}, "bbbp": {"source": 0.59, "target": 0.85, "change":... | drd2+plogp+qed | O=C(C1CC(N2CCN(c3ncc(OS(=O)(=O)O)cn3)CC2)CN1)N1CCC(F)(F)C1 | O=C(C1CC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CN1)N1CCC(F)(F)C1 | {
"plogp": {
"source": -2.96,
"target": -0.94,
"change": 2.02
},
"qed": {
"source": 0.55,
"target": 0.74,
"change": 0.19
},
"drd2": {
"source": 0.14,
"target": 0.5,
"change": 0.36
},
"bbbp": {
"source": 0.59,
"target": 0.85,
"change": 0.26
},
"mutagenici... | 5 | train | seen | O=C(C1CC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CN1)N1CCC(F)(F)C1 | drd2+plogp+qed |
mumoinstruct:train:db32f2119efbe204 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nnnc2C(F)(F)F)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nnnc2C(F)(F)F)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": 0.41, "target": 1.53, "change": 1.12}, "qed": {"source": 0.62, "target": 0.83, "change": 0.21}, "drd2": {"source": 0.04, "target": 0.7, "change": 0.66}, "bbbp": {"source": 0.89, "target": 0.97, "change": 0.08}, "mutag... | drd2+plogp+qed | COc1ccc(-n2nnnc2C(F)(F)F)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.41,
"target": 1.53,
"change": 1.12
},
"qed": {
"source": 0.62,
"target": 0.83,
"change": 0.21
},
"drd2": {
"source": 0.04,
"target": 0.7,
"change": 0.66
},
"bbbp": {
"source": 0.89,
"target": 0.97,
"change": 0.08
},
"mutagenicity... | 0 | train | seen | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:d6ba64bb790b67f7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nnnc2S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COc1ccc(F)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nnnc2S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": -0.78, "target": 1.14, "change": 1.92}, "qed": {"source": 0.57, "target": 0.89, "change": 0.32}, "drd2": {"source": 0.01, "target": 0.7, "change": 0.69}, "bbbp": {"source": 0.8, "target": 0.99, "change": 0.19}, "mut... | drd2+plogp+qed | COc1ccc(-n2nnnc2S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(F)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": -0.78,
"target": 1.14,
"change": 1.92
},
"qed": {
"source": 0.57,
"target": 0.89,
"change": 0.32
},
"drd2": {
"source": 0.01,
"target": 0.7,
"change": 0.69
},
"bbbp": {
"source": 0.8,
"target": 0.99,
"change": 0.19
},
"mutagenicity... | 0 | train | seen | COc1ccc(F)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:6808946bcae4f763 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccc(Cl)o3)CC2)c(F)c1 </SMILES> | {"source_smiles": "O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1", "properties": {"plogp": {"source": -4.65, "target": 0.3, "change": 4.95}, "qed": {"source": 0.45, "target": 0.56, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.3, "change": 0.29}, "bbbp": {"source": 0.59, "target": 0.69, "change": 0.1... | drd2+plogp+qed | O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1 | O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccc(Cl)o3)CC2)c(F)c1 | {
"plogp": {
"source": -4.65,
"target": 0.3,
"change": 4.95
},
"qed": {
"source": 0.45,
"target": 0.56,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.3,
"change": 0.29
},
"bbbp": {
"source": 0.59,
"target": 0.69,
"change": 0.1
},
"mutagenicity"... | 0 | train | seen | O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccc(Cl)o3)CC2)c(F)c1 | drd2+plogp+qed |
mumoinstruct:train:e6f9595c08cb216d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CC[N+](C)([O-])CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(CC2CC2)CC1 </SMILES> | {"source_smiles": "Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CC[N+](C)([O-])CC1", "properties": {"plogp": {"source": -4.19, "target": -2.95, "change": 1.24}, "qed": {"source": 0.59, "target": 0.9, "change": 0.31}, "drd2": {"source": 0.04, "target": 0.74, "change": 0.7}, "bbbp": {"source": 0.68, "target": 0.99, "change": 0.31}, "mut... | drd2+plogp+qed | Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CC[N+](C)([O-])CC1 | Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(CC2CC2)CC1 | {
"plogp": {
"source": -4.19,
"target": -2.95,
"change": 1.24
},
"qed": {
"source": 0.59,
"target": 0.9,
"change": 0.31
},
"drd2": {
"source": 0.04,
"target": 0.74,
"change": 0.7
},
"bbbp": {
"source": 0.68,
"target": 0.99,
"change": 0.31
},
"mutagenicit... | 5 | train | seen | Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(CC2CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:2f900fc05ec3998c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C)CC2F)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2F)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1", "properties": {"plogp": {"source": 0.55, "target": 1.72, "change": 1.17}, "qed": {"source": 0.38, "target": 0.51, "change": 0.13}, "drd2": {"source": 0.12, "target": 0.38, "change": 0.26}, "bbbp": {"source": 0.79, "target":... | drd2+plogp+qed | COc1cc(C(=O)NC2CCN(C)CC2F)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | {
"plogp": {
"source": 0.55,
"target": 1.72,
"change": 1.17
},
"qed": {
"source": 0.38,
"target": 0.51,
"change": 0.13
},
"drd2": {
"source": 0.12,
"target": 0.38,
"change": 0.26
},
"bbbp": {
"source": 0.79,
"target": 0.69,
"change": -0.1
},
"mutagenicit... | 4 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | drd2+plogp+qed |
mumoinstruct:train:0e6b1e3379457dc2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ncc[nH]1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1ncc[nH]1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1", "properties": {"plogp": {"source": 0.52, "target": 1.56, "change": 1.04}, "qed": {"source": 0.43, "target": 0.6, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.39, "change": 0.38}, "bbbp": {"source": 0.44, "target": 0.88,... | drd2+plogp+qed | O=C(c1ncc[nH]1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | {
"plogp": {
"source": 0.52,
"target": 1.56,
"change": 1.04
},
"qed": {
"source": 0.43,
"target": 0.6,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.39,
"change": 0.38
},
"bbbp": {
"source": 0.44,
"target": 0.88,
"change": 0.44
},
"mutagenicity... | 0 | train | seen | CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | drd2+plogp+qed |
mumoinstruct:train:5e4e3c47c218ee25 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1C(N=C=S)CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Oc1ccc2c3c1OC1C(OCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1C(N=C=S)CCC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -27.45, "target": -26.01, "change": 1.44}, "qed": {"source": 0.62, "target": 0.76, "change": 0.14}, "drd2": {"source": 0.48, "target": 0.76, "change": 0.28}, "bbbp": {"source": 0.92, "target": 0.93, "change": 0.01}... | drd2+plogp+qed | Oc1ccc2c3c1OC1C(N=C=S)CCC4(O)C(C2)N(CC2CC2)CCC314 | Oc1ccc2c3c1OC1C(OCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -27.45,
"target": -26.01,
"change": 1.44
},
"qed": {
"source": 0.62,
"target": 0.76,
"change": 0.14
},
"drd2": {
"source": 0.48,
"target": 0.76,
"change": 0.28
},
"bbbp": {
"source": 0.92,
"target": 0.93,
"change": 0.01
},
"mutagen... | 1 | train | seen | Oc1ccc2c3c1OC1C(OCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:d7b466353effb98b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-c2nnnn2C)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> COc1ccc(OC(F)(F)F)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-c2nnnn2C)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": 0.05, "target": 1.41, "change": 1.36}, "qed": {"source": 0.69, "target": 0.79, "change": 0.1}, "drd2": {"source": 0.05, "target": 0.58, "change": 0.53}, "bbbp": {"source": 0.88, "target": 0.95, "change": 0.07}, "mutagenicity... | drd2+plogp+qed | COc1ccc(-c2nnnn2C)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(OC(F)(F)F)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.05,
"target": 1.41,
"change": 1.36
},
"qed": {
"source": 0.69,
"target": 0.79,
"change": 0.1
},
"drd2": {
"source": 0.05,
"target": 0.58,
"change": 0.53
},
"bbbp": {
"source": 0.88,
"target": 0.95,
"change": 0.07
},
"mutagenicity... | 5 | train | seen | COc1ccc(OC(F)(F)F)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:e6d33f5f13ecdbce | 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(OCCCN3CCN(c4ccccc4)CC3)ccc12 </SMILES> | {"source_smiles": "O=C1CN(CCCOc2ccc3c(=O)ccoc3c2)CC(=O)N1c1ccccc1", "properties": {"plogp": {"source": 0.91, "target": 1.95, "change": 1.04}, "qed": {"source": 0.47, "target": 0.63, "change": 0.16}, "drd2": {"source": 0.05, "target": 0.99, "change": 0.94}, "bbbp": {"source": 0.96, "target": 0.98, "change": 0.02}, "muta... | drd2+plogp+qed | O=C1CN(CCCOc2ccc3c(=O)ccoc3c2)CC(=O)N1c1ccccc1 | O=c1ccoc2cc(OCCCN3CCN(c4ccccc4)CC3)ccc12 | {
"plogp": {
"source": 0.91,
"target": 1.95,
"change": 1.04
},
"qed": {
"source": 0.47,
"target": 0.63,
"change": 0.16
},
"drd2": {
"source": 0.05,
"target": 0.99,
"change": 0.94
},
"bbbp": {
"source": 0.96,
"target": 0.98,
"change": 0.02
},
"mutagenicit... | 5 | train | seen | O=c1ccoc2cc(OCCCN3CCN(c4ccccc4)CC3)ccc12 | drd2+plogp+qed |
mumoinstruct:train:16bd7db2c54720a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c1OC1C(O)C(CO)(CO)C(C)C4C(C2)N(C)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341 </SMILES> | {"source_smiles": "COc1ccc2c3c1OC1C(O)C(CO)(CO)C(C)C4C(C2)N(C)CCC314", "properties": {"plogp": {"source": -28.84, "target": -27.17, "change": 1.67}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.49, "change": 0.46}, "bbbp": {"source": 0.94, "target": 0.99, "change": 0.05}... | drd2+plogp+qed | COc1ccc2c3c1OC1C(O)C(CO)(CO)C(C)C4C(C2)N(C)CCC314 | COc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341 | {
"plogp": {
"source": -28.84,
"target": -27.17,
"change": 1.67
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.49,
"change": 0.46
},
"bbbp": {
"source": 0.94,
"target": 0.99,
"change": 0.05
},
"mutagen... | 0 | train | seen | COc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341 | drd2+plogp+qed |
mumoinstruct:train:40f29a2ec717e3bb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCc2cccc3c2C1Cc1ccc2c(c1-3)OCO2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CCc1ccc2c(c1O)-c1cccc3c1C(C2)N(C)CC3 </SMILES> | {"source_smiles": "CN1CCc2cccc3c2C1Cc1ccc2c(c1-3)OCO2", "properties": {"plogp": {"source": -20.32, "target": 1.15, "change": 21.47}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.33, "target": 0.81, "change": 0.48}, "bbbp": {"source": 1.0, "target": 0.99, "change": -0.01}, "mutagenicity"... | drd2+plogp+qed | CN1CCc2cccc3c2C1Cc1ccc2c(c1-3)OCO2 | CCc1ccc2c(c1O)-c1cccc3c1C(C2)N(C)CC3 | {
"plogp": {
"source": -20.32,
"target": 1.15,
"change": 21.47
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0.33,
"target": 0.81,
"change": 0.48
},
"bbbp": {
"source": 1,
"target": 0.99,
"change": -0.01
},
"mutagenici... | 4 | train | seen | CCc1ccc2c(c1O)-c1cccc3c1C(C2)N(C)CC3 | drd2+plogp+qed |
mumoinstruct:train:79b1aeebdd01eaf4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1", "properties": {"plogp": {"source": 0.08, "target": 1.93, "change": 1.85}, "qed": {"source": 0.52, "target": 0.63, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.38, "change": 0.38}, "bbbp": {"source": 0.67, "target": 0.94, "change": 0.27}, ... | drd2+plogp+qed | O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 | {
"plogp": {
"source": 0.08,
"target": 1.93,
"change": 1.85
},
"qed": {
"source": 0.52,
"target": 0.63,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.38,
"change": 0.38
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenicity":... | 5 | train | seen | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 | drd2+plogp+qed |
mumoinstruct:train:84ee5e08a68b9b4b | 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> CCN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C </SMILES> | {"source_smiles": "CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -6.74, "target": -0.11, "change": 6.63}, "qed": {"source": 0.63, "target": 0.91, "change": 0.28}, "drd2": {"source": 0.09, "target": 0.8, "change": 0.71}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.0... | drd2+plogp+qed | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2 | CCN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C | {
"plogp": {
"source": -6.74,
"target": -0.11,
"change": 6.63
},
"qed": {
"source": 0.63,
"target": 0.91,
"change": 0.28
},
"drd2": {
"source": 0.09,
"target": 0.8,
"change": 0.71
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenici... | 4 | train | seen | CCN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C | drd2+plogp+qed |
mumoinstruct:train:6ea8dd64a5c3afa1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(C2=CCN(C)CC2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> CN1CC=C(c2cccc(Cc3ccccc3)c2)CC1 </SMILES> | {"source_smiles": "Cc1cccc(C2=CCN(C)CC2)c1", "properties": {"plogp": {"source": 1.49, "target": 2.51, "change": 1.02}, "qed": {"source": 0.65, "target": 0.81, "change": 0.16}, "drd2": {"source": 0.16, "target": 0.54, "change": 0.38}, "bbbp": {"source": 1.0, "target": 0.99, "change": -0.01}, "mutagenicity": {"source": 0... | drd2+plogp+qed | Cc1cccc(C2=CCN(C)CC2)c1 | CN1CC=C(c2cccc(Cc3ccccc3)c2)CC1 | {
"plogp": {
"source": 1.49,
"target": 2.51,
"change": 1.02
},
"qed": {
"source": 0.65,
"target": 0.81,
"change": 0.16
},
"drd2": {
"source": 0.16,
"target": 0.54,
"change": 0.38
},
"bbbp": {
"source": 1,
"target": 0.99,
"change": -0.01
},
"mutagenicity"... | 2 | train | seen | CN1CC=C(c2cccc(Cc3ccccc3)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:baa4f2333f30d768 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(=O)NC12CC3CC(CC(CS(=O)(=O)NC(=O)c4ccc(N5CCN(Cc6ccccc6-c6ccc(Cl)cc6)CC5)cc4)(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient... | <SMILES> CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "CC(C)C(=O)NC12CC3CC(CC(CS(=O)(=O)NC(=O)c4ccc(N5CCN(Cc6ccccc6-c6ccc(Cl)cc6)CC5)cc4)(C3)C1)C2", "properties": {"plogp": {"source": -6.1, "target": 2.39, "change": 8.49}, "qed": {"source": 0.25, "target": 0.57, "change": 0.32}, "drd2": {"source": 0.04, "target": 0.42, "change": 0.38}, "bbbp": {"source":... | drd2+plogp+qed | CC(C)C(=O)NC12CC3CC(CC(CS(=O)(=O)NC(=O)c4ccc(N5CCN(Cc6ccccc6-c6ccc(Cl)cc6)CC5)cc4)(C3)C1)C2 | CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | {
"plogp": {
"source": -6.1,
"target": 2.39,
"change": 8.49
},
"qed": {
"source": 0.25,
"target": 0.57,
"change": 0.32
},
"drd2": {
"source": 0.04,
"target": 0.42,
"change": 0.38
},
"bbbp": {
"source": 0.77,
"target": 0.86,
"change": 0.09
},
"mutagenicit... | 2 | train | seen | CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:eb5480eeec203880 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CCl)cc(=O)c4O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CCl)cc(=O)c4O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": 0.59, "target": 1.82, "change": 1.23}, "qed": {"source": 0.49, "target": 0.68, "change": 0.19}, "drd2": {"source": 0.2, "target": 0.96, "change": 0.76}, "bbbp": {"source": 0.41, "target": 0.64, "chang... | drd2+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CCl)cc(=O)c4O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": 0.59,
"target": 1.82,
"change": 1.23
},
"qed": {
"source": 0.49,
"target": 0.68,
"change": 0.19
},
"drd2": {
"source": 0.2,
"target": 0.96,
"change": 0.76
},
"bbbp": {
"source": 0.41,
"target": 0.64,
"change": 0.23
},
"mutagenicity... | 2 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | drd2+plogp+qed |
mumoinstruct:train:4b2d279fb34704c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -25.18, "target": -18.58, "change": 6.6}, "qed": {"source": 0.35, "target": 0.55, "change": 0.2}, "drd2": {"source": 0.49, "target": 0.93, "change": 0.44}, "bbbp": {"source": 0.84, "target": 0.9... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -25.18,
"target": -18.58,
"change": 6.6
},
"qed": {
"source": 0.35,
"target": 0.55,
"change": 0.2
},
"drd2": {
"source": 0.49,
"target": 0.93,
"change": 0.44
},
"bbbp": {
"source": 0.84,
"target": 0.94,
"change": 0.1
},
"mutagenici... | 4 | train | seen | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:94bc1536ee4fff98 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 </SMILES> | {"source_smiles": "COCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -20.73, "target": -19.66, "change": 1.07}, "qed": {"source": 0.38, "target": 0.6, "change": 0.22}, "drd2": {"source": 0.04, "target": 0.48, "change": 0.44}, "bbbp": {"source": 0.87, "target": 0.9, "change": 0.0... | drd2+plogp+qed | COCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | {
"plogp": {
"source": -20.73,
"target": -19.66,
"change": 1.07
},
"qed": {
"source": 0.38,
"target": 0.6,
"change": 0.22
},
"drd2": {
"source": 0.04,
"target": 0.48,
"change": 0.44
},
"bbbp": {
"source": 0.87,
"target": 0.9,
"change": 0.03
},
"mutagenic... | 1 | train | seen | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | drd2+plogp+qed |
mumoinstruct:train:ed638ce068500033 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCN1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CC(C)N1CCC(C)(c2nc3c(C(N)=O)cccc3[nH]2)CC1 </SMILES> | {"source_smiles": "CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCN1", "properties": {"plogp": {"source": -1.13, "target": 0.49, "change": 1.62}, "qed": {"source": 0.72, "target": 0.91, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.28, "change": 0.27}, "bbbp": {"source": 0.9, "target": 0.97, "change": 0.07}, "mutagenicity": {"... | drd2+plogp+qed | CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCN1 | CC(C)N1CCC(C)(c2nc3c(C(N)=O)cccc3[nH]2)CC1 | {
"plogp": {
"source": -1.13,
"target": 0.49,
"change": 1.62
},
"qed": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0.28,
"change": 0.27
},
"bbbp": {
"source": 0.9,
"target": 0.97,
"change": 0.07
},
"mutagenicit... | 2 | train | seen | CC(C)N1CCC(C)(c2nc3c(C(N)=O)cccc3[nH]2)CC1 | drd2+plogp+qed |
mumoinstruct:train:bc77953a49fe4584 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.73, "target": 0.47, "change": 1.2}, "qed": {"source": 0.37, "target": 0.73, "change": 0.36}, "drd2": {"source": 0.19, "target": 0.51, "change": 0.32}, "bbbp": {"source": 0.4, "target": 0.66, "change": 0... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.73,
"target": 0.47,
"change": 1.2
},
"qed": {
"source": 0.37,
"target": 0.73,
"change": 0.36
},
"drd2": {
"source": 0.19,
"target": 0.51,
"change": 0.32
},
"bbbp": {
"source": 0.4,
"target": 0.66,
"change": 0.26
},
"mutagenicity... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:d42ab331bb70a978 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.01, "target": 1.06, "change": 1.07}, "qed": {"source": 0.34, "target": 0.56, "change": 0.22}, "drd2": {"source": 0.31, "target": 0.57, "change": 0.26}, "bbbp": {"source": 0.45, "target": 0.86, "chang... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.01,
"target": 1.06,
"change": 1.07
},
"qed": {
"source": 0.34,
"target": 0.56,
"change": 0.22
},
"drd2": {
"source": 0.31,
"target": 0.57,
"change": 0.26
},
"bbbp": {
"source": 0.45,
"target": 0.86,
"change": 0.41
},
"mutagenici... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:8065f7509b4fe1f5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CN(c2nc(N)c(C(=O)NCCNS(N)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CCC1CN(c2nc(N)c(C(=O)NC)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "CCC1CN(c2nc(N)c(C(=O)NCCNS(N)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1", "properties": {"plogp": {"source": -0.97, "target": 0.61, "change": 1.58}, "qed": {"source": 0.29, "target": 0.62, "change": 0.33}, "drd2": {"source": 0.3, "target": 0.79, "change": 0.49}, "bbbp": {"source": 0.89, "target": 0.97,... | drd2+plogp+qed | CCC1CN(c2nc(N)c(C(=O)NCCNS(N)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 | CCC1CN(c2nc(N)c(C(=O)NC)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": -0.97,
"target": 0.61,
"change": 1.58
},
"qed": {
"source": 0.29,
"target": 0.62,
"change": 0.33
},
"drd2": {
"source": 0.3,
"target": 0.79,
"change": 0.49
},
"bbbp": {
"source": 0.89,
"target": 0.97,
"change": 0.08
},
"mutagenicit... | 0 | train | seen | CCC1CN(c2nc(N)c(C(=O)NC)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:63709e79d13e7abc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> Cc1cc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)ccn1 </SMILES> | {"source_smiles": "CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.4, "target": -19.98, "change": 1.42}, "qed": {"source": 0.29, "target": 0.65, "change": 0.36}, "drd2": {"source": 0.02, "target": 0.61, "change": 0.59}, "bbbp": {"source": 0.62, "target": 0.79,... | drd2+plogp+qed | CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | Cc1cc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)ccn1 | {
"plogp": {
"source": -21.4,
"target": -19.98,
"change": 1.42
},
"qed": {
"source": 0.29,
"target": 0.65,
"change": 0.36
},
"drd2": {
"source": 0.02,
"target": 0.61,
"change": 0.59
},
"bbbp": {
"source": 0.62,
"target": 0.79,
"change": 0.17
},
"mutageni... | 0 | train | seen | Cc1cc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)ccn1 | drd2+plogp+qed |
mumoinstruct:train:649e9f17f6e5da8f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1ccccc1)NC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(Cc1ccccc1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "O=C(Cc1ccccc1)NC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.93, "target": 2.94, "change": 1.01}, "qed": {"source": 0.64, "target": 0.84, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.82, "change": 0.81}, "bbbp": {"source": 0.94, "target": 0.96, "change": 0.02}, "mut... | drd2+plogp+qed | O=C(Cc1ccccc1)NC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 | O=C(Cc1ccccc1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 | {
"plogp": {
"source": 1.93,
"target": 2.94,
"change": 1.01
},
"qed": {
"source": 0.64,
"target": 0.84,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0.82,
"change": 0.81
},
"bbbp": {
"source": 0.94,
"target": 0.96,
"change": 0.02
},
"mutagenicity... | 5 | train | seen | O=C(Cc1ccccc1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:b610e10ca1621ae4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4c(c(-c5ccccc5)cn4Cc4ccccc4)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4c(c(-c5ccccc5)cn4Cc4ccccc4)CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.6, "target": -18.58, "change": 6.02}, "qed": {"source": 0.35, "target": 0.55, "change": 0.2}, "drd2": {"source": 0.43, "target": 0.93, "change": 0.5}, "bbbp": {"source": 0.91, "target": 0.94... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4c(c(-c5ccccc5)cn4Cc4ccccc4)CC4(O)C(C2)N(CC2CC2)CCC314 | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -24.6,
"target": -18.58,
"change": 6.02
},
"qed": {
"source": 0.35,
"target": 0.55,
"change": 0.2
},
"drd2": {
"source": 0.43,
"target": 0.93,
"change": 0.5
},
"bbbp": {
"source": 0.91,
"target": 0.94,
"change": 0.03
},
"mutagenici... | 5 | train | seen | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:11bea0e66c3227a5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized... | <SMILES> CN1CC=C(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 </SMILES> | {"source_smiles": "Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2", "properties": {"plogp": {"source": -0.85, "target": 0.74, "change": 1.59}, "qed": {"source": 0.37, "target": 0.55, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.41, "ta... | drd2+plogp+qed | Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 | CN1CC=C(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | {
"plogp": {
"source": -0.85,
"target": 0.74,
"change": 1.59
},
"qed": {
"source": 0.37,
"target": 0.55,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.41,
"target": 0.95,
"change": 0.54
},
"mutagenici... | 5 | train | seen | CN1CC=C(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:e29181357dc1f61d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4cccc(N=C=S)c4)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4cccc(N=C=S)c4)CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.83, "target": -19.04, "change": 5.79}, "qed": {"source": 0.24, "target": 0.66, "change": 0.42}, "drd2": {"source": 0.34, "target": 0.95, "change": 0.61}, "bbbp": {"source": 0.93, "target":... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4cccc(N=C=S)c4)CC4(O)C(C2)N(CC2CC2)CCC314 | Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -24.83,
"target": -19.04,
"change": 5.79
},
"qed": {
"source": 0.24,
"target": 0.66,
"change": 0.42
},
"drd2": {
"source": 0.34,
"target": 0.95,
"change": 0.61
},
"bbbp": {
"source": 0.93,
"target": 0.98,
"change": 0.05
},
"mutagen... | 4 | train | seen | Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:bb37ffa55ced7270 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=NO)N1CCC2(CC1)Oc1ccccc1C2n1cccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CCN1CCC2(CC1)Oc1ccccc1C2n1cccc1 </SMILES> | {"source_smiles": "NC(=NO)N1CCC2(CC1)Oc1ccccc1C2n1cccc1", "properties": {"plogp": {"source": -1.16, "target": 0.13, "change": 1.29}, "qed": {"source": 0.37, "target": 0.84, "change": 0.47}, "drd2": {"source": 0.01, "target": 0.92, "change": 0.91}, "bbbp": {"source": 0.84, "target": 0.99, "change": 0.15}, "mutagenicity"... | drd2+plogp+qed | NC(=NO)N1CCC2(CC1)Oc1ccccc1C2n1cccc1 | CCN1CCC2(CC1)Oc1ccccc1C2n1cccc1 | {
"plogp": {
"source": -1.16,
"target": 0.13,
"change": 1.29
},
"qed": {
"source": 0.37,
"target": 0.84,
"change": 0.47
},
"drd2": {
"source": 0.01,
"target": 0.92,
"change": 0.91
},
"bbbp": {
"source": 0.84,
"target": 0.99,
"change": 0.15
},
"mutagenici... | 4 | train | seen | CCN1CCC2(CC1)Oc1ccccc1C2n1cccc1 | drd2+plogp+qed |
mumoinstruct:train:16f48f34a4b198cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cc(C=C2Oc3cccc(O)c3C2=O)c2c(N3CCC(C(=O)N4CC5CCC(C4)O5)CC3)ccnc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> CN1CCN(c2ccnc3c2c(C=C2Oc4cccc(O)c4C2=O)cn3C)CC1 </SMILES> | {"source_smiles": "Cn1cc(C=C2Oc3cccc(O)c3C2=O)c2c(N3CCC(C(=O)N4CC5CCC(C4)O5)CC3)ccnc21", "properties": {"plogp": {"source": -0.9, "target": 0.6, "change": 1.5}, "qed": {"source": 0.53, "target": 0.68, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.43, "change": 0.41}, "bbbp": {"source": 0.58, "target": 0.75, "ch... | drd2+plogp+qed | Cn1cc(C=C2Oc3cccc(O)c3C2=O)c2c(N3CCC(C(=O)N4CC5CCC(C4)O5)CC3)ccnc21 | CN1CCN(c2ccnc3c2c(C=C2Oc4cccc(O)c4C2=O)cn3C)CC1 | {
"plogp": {
"source": -0.9,
"target": 0.6,
"change": 1.5
},
"qed": {
"source": 0.53,
"target": 0.68,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.43,
"change": 0.41
},
"bbbp": {
"source": 0.58,
"target": 0.75,
"change": 0.17
},
"mutagenicity"... | 0 | train | seen | CN1CCN(c2ccnc3c2c(C=C2Oc4cccc(O)c4C2=O)cn3C)CC1 | drd2+plogp+qed |
mumoinstruct:train:61f8f4a03e06b64e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(C)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a... | <SMILES> COc1ccccc1N1CCN(CCc2ccccc2)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(C)CC1", "properties": {"plogp": {"source": 1.25, "target": 2.33, "change": 1.08}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.81, "change": 0.81}, "bbbp": {"source": 1.0, "target": 0.99, "change": -0.01}, "mutagenicity": {"source": 0.37... | drd2+plogp+qed | COc1ccccc1N1CCN(C)CC1 | COc1ccccc1N1CCN(CCc2ccccc2)CC1 | {
"plogp": {
"source": 1.25,
"target": 2.33,
"change": 1.08
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.81,
"change": 0.81
},
"bbbp": {
"source": 1,
"target": 0.99,
"change": -0.01
},
"mutagenicity": {... | 4 | train | seen | COc1ccccc1N1CCN(CCc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:dcfe76bafe4d5c27 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC=C(c2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a ... | <SMILES> CN1CC=C(c2ccc(Cc3ccccc3)cc2)CC1 </SMILES> | {"source_smiles": "CN1CC=C(c2ccccc2)CC1", "properties": {"plogp": {"source": 1.45, "target": 2.59, "change": 1.14}, "qed": {"source": 0.63, "target": 0.81, "change": 0.18}, "drd2": {"source": 0.1, "target": 0.46, "change": 0.36}, "bbbp": {"source": 0.99, "target": 0.98, "change": -0.01}, "mutagenicity": {"source": 0.21... | drd2+plogp+qed | CN1CC=C(c2ccccc2)CC1 | CN1CC=C(c2ccc(Cc3ccccc3)cc2)CC1 | {
"plogp": {
"source": 1.45,
"target": 2.59,
"change": 1.14
},
"qed": {
"source": 0.63,
"target": 0.81,
"change": 0.18
},
"drd2": {
"source": 0.1,
"target": 0.46,
"change": 0.36
},
"bbbp": {
"source": 0.99,
"target": 0.98,
"change": -0.01
},
"mutagenicit... | 4 | train | seen | CN1CC=C(c2ccc(Cc3ccccc3)cc2)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(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2ccccc2c1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -18.78, "change": 2.82}, "qed": {"source": 0.34, "target": 0.51, "change": 0.17}, "drd2": {"source": 0.06, "target": 0.5, "change": 0.44}, "bbbp": {"source": 0.52, "target": 0.79, "chan... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2ccccc2c1 | {
"plogp": {
"source": -21.6,
"target": -18.78,
"change": 2.82
},
"qed": {
"source": 0.34,
"target": 0.51,
"change": 0.17
},
"drd2": {
"source": 0.06,
"target": 0.5,
"change": 0.44
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenic... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2ccccc2c1 | drd2+plogp+qed |
mumoinstruct:train:8f6ea2efb6670b3b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCC(=O)NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> C#CCN1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NCC(=O)NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1", "properties": {"plogp": {"source": -1.46, "target": -0.2, "change": 1.26}, "qed": {"source": 0.67, "target": 0.82, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.38, "change": 0.37}, "bbbp": {"source": 0.34, "target": 0.5, "change": 0.16}, ... | drd2+plogp+qed | NCC(=O)NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | C#CCN1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.46,
"target": -0.2,
"change": 1.26
},
"qed": {
"source": 0.67,
"target": 0.82,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.38,
"change": 0.37
},
"bbbp": {
"source": 0.34,
"target": 0.5,
"change": 0.16
},
"mutagenicit... | 4 | train | seen | C#CCN1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:11569b72f210bb9b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(CN1CCN(c2cccc(O)c2)C(C)C1)NC(=O)C1Cc2ccc(O)cc2CN1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(C)C(CN1CCC(c2ccccc2)CC1)NC(=O)C1Cc2ccc(O)cc2CN1 </SMILES> | {"source_smiles": "CC(C)C(CN1CCN(c2cccc(O)c2)C(C)C1)NC(=O)C1Cc2ccc(O)cc2CN1", "properties": {"plogp": {"source": -0.63, "target": 0.6, "change": 1.23}, "qed": {"source": 0.54, "target": 0.67, "change": 0.13}, "drd2": {"source": 0.47, "target": 0.7, "change": 0.23}, "bbbp": {"source": 0.57, "target": 0.82, "change": 0.2... | drd2+plogp+qed | CC(C)C(CN1CCN(c2cccc(O)c2)C(C)C1)NC(=O)C1Cc2ccc(O)cc2CN1 | CC(C)C(CN1CCC(c2ccccc2)CC1)NC(=O)C1Cc2ccc(O)cc2CN1 | {
"plogp": {
"source": -0.63,
"target": 0.6,
"change": 1.23
},
"qed": {
"source": 0.54,
"target": 0.67,
"change": 0.13
},
"drd2": {
"source": 0.47,
"target": 0.7,
"change": 0.23
},
"bbbp": {
"source": 0.57,
"target": 0.82,
"change": 0.25
},
"mutagenicity... | 2 | train | seen | CC(C)C(CN1CCC(c2ccccc2)CC1)NC(=O)C1Cc2ccc(O)cc2CN1 | 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)c1cc2ccccc2c(Cl)n1 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1C(OCc4c5ccccc5cc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.63, "target": -19.02, "change": 5.61}, "qed": {"source": 0.32, "target": 0.44, "change": 0.12}, "drd2": {"source": 0.19, "target": 0.71, "change": 0.52}, "bbbp": {"source": 0.86, "target": 0.79... | drd2+plogp+qed | Oc1ccc2c3c1OC1C(OCc4c5ccccc5cc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2c(Cl)n1 | {
"plogp": {
"source": -24.63,
"target": -19.02,
"change": 5.61
},
"qed": {
"source": 0.32,
"target": 0.44,
"change": 0.12
},
"drd2": {
"source": 0.19,
"target": 0.71,
"change": 0.52
},
"bbbp": {
"source": 0.86,
"target": 0.79,
"change": -0.07
},
"mutage... | 4 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2c(Cl)n1 | drd2+plogp+qed |
mumoinstruct:train:2500969d5b7993b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C)(C[NH3+])CN1CC2CCC[NH+]2CC1C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CCC(C)(C[NH3+])CN1CC2CCC[NH+]2CC1Cc1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CCC(C)(C[NH3+])CN1CC2CCC[NH+]2CC1C", "properties": {"plogp": {"source": -5.64, "target": -3.23, "change": 2.41}, "qed": {"source": 0.68, "target": 0.8, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.35, "change": 0.34}, "bbbp": {"source": 0.58, "target": 0.64, "change": 0.06}, "mutagenicity": ... | drd2+plogp+qed | CCC(C)(C[NH3+])CN1CC2CCC[NH+]2CC1C | CCC(C)(C[NH3+])CN1CC2CCC[NH+]2CC1Cc1ccc(Cl)cc1 | {
"plogp": {
"source": -5.64,
"target": -3.23,
"change": 2.41
},
"qed": {
"source": 0.68,
"target": 0.8,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.35,
"change": 0.34
},
"bbbp": {
"source": 0.58,
"target": 0.64,
"change": 0.06
},
"mutagenici... | 2 | train | seen | CCC(C)(C[NH3+])CN1CC2CCC[NH+]2CC1Cc1ccc(Cl)cc1 | drd2+plogp+qed |
mumoinstruct:train:915a2791917edf68 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=COCCn1c(N2CCN(C)CC2)nc2ccccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CN1CCN(c2nc3ccccc3n2CCc2ccccc2)CC1 </SMILES> | {"source_smiles": "C=COCCn1c(N2CCN(C)CC2)nc2ccccc21", "properties": {"plogp": {"source": 0.62, "target": 1.91, "change": 1.29}, "qed": {"source": 0.62, "target": 0.74, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.01}, "mutagenicity": {"so... | drd2+plogp+qed | C=COCCn1c(N2CCN(C)CC2)nc2ccccc21 | CN1CCN(c2nc3ccccc3n2CCc2ccccc2)CC1 | {
"plogp": {
"source": 0.62,
"target": 1.91,
"change": 1.29
},
"qed": {
"source": 0.62,
"target": 0.74,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicity":... | 2 | train | seen | CN1CCN(c2nc3ccccc3n2CCc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:514f3d1ab6a87af7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(CN2CCc3cc(OS(N)(=O)=O)c(OC)cc3C2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COc1cccc(CN2CCc3cc(O)c(OC)cc3C2)c1 </SMILES> | {"source_smiles": "COc1cccc(CN2CCc3cc(OS(N)(=O)=O)c(OC)cc3C2)c1", "properties": {"plogp": {"source": 0.71, "target": 1.82, "change": 1.11}, "qed": {"source": 0.82, "target": 0.94, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.31, "change": 0.3}, "bbbp": {"source": 0.91, "target": 0.92, "change": 0.01}, "mutagen... | drd2+plogp+qed | COc1cccc(CN2CCc3cc(OS(N)(=O)=O)c(OC)cc3C2)c1 | COc1cccc(CN2CCc3cc(O)c(OC)cc3C2)c1 | {
"plogp": {
"source": 0.71,
"target": 1.82,
"change": 1.11
},
"qed": {
"source": 0.82,
"target": 0.94,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.31,
"change": 0.3
},
"bbbp": {
"source": 0.91,
"target": 0.92,
"change": 0.01
},
"mutagenicity... | 4 | train | seen | COc1cccc(CN2CCc3cc(O)c(OC)cc3C2)c1 | drd2+plogp+qed |
mumoinstruct:train:f2b3ba4813398abe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CN(c2nc(N)c(C(=O)NCCNS(N)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CCC1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "CCC1CN(c2nc(N)c(C(=O)NCCNS(N)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1", "properties": {"plogp": {"source": -0.97, "target": 0.12, "change": 1.09}, "qed": {"source": 0.29, "target": 0.47, "change": 0.18}, "drd2": {"source": 0.3, "target": 0.67, "change": 0.37}, "bbbp": {"source": 0.89, "target": 0.88,... | drd2+plogp+qed | CCC1CN(c2nc(N)c(C(=O)NCCNS(N)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 | CCC1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": -0.97,
"target": 0.12,
"change": 1.09
},
"qed": {
"source": 0.29,
"target": 0.47,
"change": 0.18
},
"drd2": {
"source": 0.3,
"target": 0.67,
"change": 0.37
},
"bbbp": {
"source": 0.89,
"target": 0.88,
"change": -0.01
},
"mutagenici... | 4 | train | seen | CCC1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:20aa0ec950de195c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)c1cnc(N2CCOCC2)cn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C1CCC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 1.98, "target": 2.99, "change": 1.01}, "qed": {"source": 0.49, "target": 0.69, "change": 0.2}, "drd2": {"source": 0.44, "target": 0.64, "change": 0.2}, "bbbp": {"source": 0.95, "target": 0.98, "change": 0... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)c1cnc(N2CCOCC2)cn1 | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C1CCC1 | {
"plogp": {
"source": 1.98,
"target": 2.99,
"change": 1.01
},
"qed": {
"source": 0.49,
"target": 0.69,
"change": 0.2
},
"drd2": {
"source": 0.44,
"target": 0.64,
"change": 0.2
},
"bbbp": {
"source": 0.95,
"target": 0.98,
"change": 0.03
},
"mutagenicity"... | 5 | train | seen | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C1CCC1 | drd2+plogp+qed |
mumoinstruct:train:f47b89e43f6b8938 | 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)cc1Cl </SMILES> | {"source_smiles": "CS(=O)(=O)Nc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1", "properties": {"plogp": {"source": 0.6, "target": 2.08, "change": 1.48}, "qed": {"source": 0.61, "target": 0.72, "change": 0.11}, "drd2": {"source": 0.04, "target": 0.51, "change": 0.47}, "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)cc1Cl | {
"plogp": {
"source": 0.6,
"target": 2.08,
"change": 1.48
},
"qed": {
"source": 0.61,
"target": 0.72,
"change": 0.11
},
"drd2": {
"source": 0.04,
"target": 0.51,
"change": 0.47
},
"bbbp": {
"source": 0.83,
"target": 0.98,
"change": 0.15
},
"mutagenicity... | 5 | train | seen | Clc1ccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)cc1Cl | drd2+plogp+qed |
mumoinstruct:train:d85206bb83893245 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCCN(S(=O)(=O)c2ccc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CN1CCC(C)(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "CN1CCCN(S(=O)(=O)c2ccc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc2)CC1", "properties": {"plogp": {"source": -5.2, "target": -2.08, "change": 3.12}, "qed": {"source": 0.56, "target": 0.8, "change": 0.24}, "drd2": {"source": 0.05, "target": 0.54, "change": 0.49}, "bbbp": {"source": 0.88, "target": 0.97,... | drd2+plogp+qed | CN1CCCN(S(=O)(=O)c2ccc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc2)CC1 | CN1CCC(C)(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -5.2,
"target": -2.08,
"change": 3.12
},
"qed": {
"source": 0.56,
"target": 0.8,
"change": 0.24
},
"drd2": {
"source": 0.05,
"target": 0.54,
"change": 0.49
},
"bbbp": {
"source": 0.88,
"target": 0.97,
"change": 0.09
},
"mutagenicit... | 4 | train | seen | CN1CCC(C)(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:dd28769e6470bf15 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc(-c3ccc(F)cc3)cc(C(O)C3CC4CCN3CC4C=NO)c2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCC1CN2CCC1CC2C(O)c1cc(-c2ccc(F)cc2)nc2ccc(OC)cc12 </SMILES> | {"source_smiles": "COc1ccc2nc(-c3ccc(F)cc3)cc(C(O)C3CC4CCN3CC4C=NO)c2c1", "properties": {"plogp": {"source": -0.5, "target": 0.51, "change": 1.01}, "qed": {"source": 0.36, "target": 0.62, "change": 0.26}, "drd2": {"source": 0.45, "target": 0.77, "change": 0.32}, "bbbp": {"source": 0.69, "target": 0.92, "change": 0.23},... | drd2+plogp+qed | COc1ccc2nc(-c3ccc(F)cc3)cc(C(O)C3CC4CCN3CC4C=NO)c2c1 | CCC1CN2CCC1CC2C(O)c1cc(-c2ccc(F)cc2)nc2ccc(OC)cc12 | {
"plogp": {
"source": -0.5,
"target": 0.51,
"change": 1.01
},
"qed": {
"source": 0.36,
"target": 0.62,
"change": 0.26
},
"drd2": {
"source": 0.45,
"target": 0.77,
"change": 0.32
},
"bbbp": {
"source": 0.69,
"target": 0.92,
"change": 0.23
},
"mutagenicit... | 1 | train | seen | CCC1CN2CCC1CC2C(O)c1cc(-c2ccc(F)cc2)nc2ccc(OC)cc12 | drd2+plogp+qed |
mumoinstruct:train:80c56dd83724c670 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[N+]1(CC)CCN(CCOc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1 </SMILES> | {"source_smiles": "CC[N+]1(CC)CCN(CCOc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1", "properties": {"plogp": {"source": 0.06, "target": 1.19, "change": 1.13}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.4, "target": 0.66, "change": 0.26}, "bbbp": {"source": 0.57, "target": 0.97, "change": 0.4}, "mu... | drd2+plogp+qed | CC[N+]1(CC)CCN(CCOc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1 | CCCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1 | {
"plogp": {
"source": 0.06,
"target": 1.19,
"change": 1.13
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0.4,
"target": 0.66,
"change": 0.26
},
"bbbp": {
"source": 0.57,
"target": 0.97,
"change": 0.4
},
"mutagenicity":... | 2 | train | seen | CCCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1 | drd2+plogp+qed |
mumoinstruct:train:883c998d4597093a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4nc(-c5ccccc5)cc(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> O=[N+]([O-])c1cnc2c(c1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4nc(-c5ccccc5)cc(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.44, "target": -20.1, "change": 4.34}, "qed": {"source": 0.35, "target": 0.58, "change": 0.23}, "drd2": {"source": 0.36, "target": 0.88, "change": 0.52}, "bbbp": {"source": 0.87, "target": 0... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4nc(-c5ccccc5)cc(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 | O=[N+]([O-])c1cnc2c(c1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -24.44,
"target": -20.1,
"change": 4.34
},
"qed": {
"source": 0.35,
"target": 0.58,
"change": 0.23
},
"drd2": {
"source": 0.36,
"target": 0.88,
"change": 0.52
},
"bbbp": {
"source": 0.87,
"target": 0.97,
"change": 0.1
},
"mutagenic... | 4 | train | seen | O=[N+]([O-])c1cnc2c(c1)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(Cc1ccc(O)cc1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 0.46, "target": 1.89, "change": 1.43}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.54, "change": 0.53}, "bbbp": {"source": 0.83, "target": 0.87, "change": 0.04}, "mutagenicity": {... | drd2+plogp+qed | O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1 | O=C(Cc1ccc(O)cc1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.46,
"target": 1.89,
"change": 1.43
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.54,
"change": 0.53
},
"bbbp": {
"source": 0.83,
"target": 0.87,
"change": 0.04
},
"mutagenicit... | 1 | train | seen | O=C(Cc1ccc(O)cc1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:7e82ce810e84d7d0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[S+]([O-])c1ccc(C(=O)CC2CCN(Cc3ccccc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=C(CC1CCN(Cc2ccccc2)CC1)c1ccc(O)cc1 </SMILES> | {"source_smiles": "C[S+]([O-])c1ccc(C(=O)CC2CCN(Cc3ccccc3)CC2)cc1", "properties": {"plogp": {"source": 1.3, "target": 2.65, "change": 1.35}, "qed": {"source": 0.58, "target": 0.85, "change": 0.27}, "drd2": {"source": 0.27, "target": 0.53, "change": 0.26}, "bbbp": {"source": 0.94, "target": 0.94, "change": 0.0}, "mutage... | drd2+plogp+qed | C[S+]([O-])c1ccc(C(=O)CC2CCN(Cc3ccccc3)CC2)cc1 | O=C(CC1CCN(Cc2ccccc2)CC1)c1ccc(O)cc1 | {
"plogp": {
"source": 1.3,
"target": 2.65,
"change": 1.35
},
"qed": {
"source": 0.58,
"target": 0.85,
"change": 0.27
},
"drd2": {
"source": 0.27,
"target": 0.53,
"change": 0.26
},
"bbbp": {
"source": 0.94,
"target": 0.94,
"change": 0
},
"mutagenicity": ... | 0 | train | seen | O=C(CC1CCN(Cc2ccccc2)CC1)c1ccc(O)cc1 | drd2+plogp+qed |
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