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:0d7975f46ad0d2d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(=O)N(C(C)=O)N(C(C)=O)C(C)=O)C(C2)N(C)CCC315 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccccc4N)C(C2)N(C)CCC315 </SMILES> | {"source_smiles": "COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(=O)N(C(C)=O)N(C(C)=O)C(C)=O)C(C2)N(C)CCC315", "properties": {"plogp": {"source": -29.29, "target": -27.28, "change": 2.01}, "qed": {"source": 0.43, "target": 0.59, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.53, "change": 0.52}, "bbbp": {"source": 0.89, "targ... | drd2+plogp+qed | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(=O)N(C(C)=O)N(C(C)=O)C(C)=O)C(C2)N(C)CCC315 | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccccc4N)C(C2)N(C)CCC315 | {
"plogp": {
"source": -29.29,
"target": -27.28,
"change": 2.01
},
"qed": {
"source": 0.43,
"target": 0.59,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.53,
"change": 0.52
},
"bbbp": {
"source": 0.89,
"target": 1,
"change": 0.11
},
"mutagenici... | 2 | train | seen | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccccc4N)C(C2)N(C)CCC315 | drd2+plogp+qed |
mumoinstruct:train:5b624abef62a0d56 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> Nc1ccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 1.78, "change": 1.58}, "qed": {"source": 0.42, "target": 0.83, "change": 0.41}, "drd2": {"source": 0.01, "target": 0.52, "change": 0.51}, "bbbp": {"source": 0.92, "target": 0.97, "change": 0.05}, "mutagenicity": {"s... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | Nc1ccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1 | {
"plogp": {
"source": 0.2,
"target": 1.78,
"change": 1.58
},
"qed": {
"source": 0.42,
"target": 0.83,
"change": 0.41
},
"drd2": {
"source": 0.01,
"target": 0.52,
"change": 0.51
},
"bbbp": {
"source": 0.92,
"target": 0.97,
"change": 0.05
},
"mutagenicity... | 1 | train | seen | Nc1ccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:cf3f2f65792df517 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCN(c2nc(Nc3ccccc3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> Clc1ccc2c(NCCN3CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 </SMILES> | {"source_smiles": "CCN1CCN(c2nc(Nc3ccccc3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1", "properties": {"plogp": {"source": 1.86, "target": 3.02, "change": 1.16}, "qed": {"source": 0.3, "target": 0.44, "change": 0.14}, "drd2": {"source": 0.16, "target": 0.69, "change": 0.53}, "bbbp": {"source": 0.77, "target": 0.9, "chang... | drd2+plogp+qed | CCN1CCN(c2nc(Nc3ccccc3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1 | Clc1ccc2c(NCCN3CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 | {
"plogp": {
"source": 1.86,
"target": 3.02,
"change": 1.16
},
"qed": {
"source": 0.3,
"target": 0.44,
"change": 0.14
},
"drd2": {
"source": 0.16,
"target": 0.69,
"change": 0.53
},
"bbbp": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"mutagenicity"... | 5 | train | seen | Clc1ccc2c(NCCN3CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 | drd2+plogp+qed |
mumoinstruct:train:30e48b43044ffc94 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OCc1ccccc1)CC1c3c(cc(OC)c(OC)c3-2)CCN1C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 </SMILES> | {"source_smiles": "COc1cc2c(cc1OCc1ccccc1)CC1c3c(cc(OC)c(OC)c3-2)CCN1C", "properties": {"plogp": {"source": -18.83, "target": 1.03, "change": 19.86}, "qed": {"source": 0.55, "target": 0.84, "change": 0.29}, "drd2": {"source": 0.25, "target": 0.81, "change": 0.56}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.04... | drd2+plogp+qed | COc1cc2c(cc1OCc1ccccc1)CC1c3c(cc(OC)c(OC)c3-2)CCN1C | COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 | {
"plogp": {
"source": -18.83,
"target": 1.03,
"change": 19.86
},
"qed": {
"source": 0.55,
"target": 0.84,
"change": 0.29
},
"drd2": {
"source": 0.25,
"target": 0.81,
"change": 0.56
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutageni... | 4 | train | seen | COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 | drd2+plogp+qed |
mumoinstruct:train:ca794aba5521a108 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1n[nH]c2c1C1(CCOCC1)C(C#N)=C(N)O2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> Cc1n[nH]c2c1C1(CCN(Cc3ccccc3)CC1)C(C#N)=C(N)O2 </SMILES> | {"source_smiles": "Cc1n[nH]c2c1C1(CCOCC1)C(C#N)=C(N)O2", "properties": {"plogp": {"source": -2.08, "target": -0.35, "change": 1.73}, "qed": {"source": 0.71, "target": 0.88, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.33, "change": 0.32}, "bbbp": {"source": 0.77, "target": 0.89, "change": 0.12}, "mutagenicity"... | drd2+plogp+qed | Cc1n[nH]c2c1C1(CCOCC1)C(C#N)=C(N)O2 | Cc1n[nH]c2c1C1(CCN(Cc3ccccc3)CC1)C(C#N)=C(N)O2 | {
"plogp": {
"source": -2.08,
"target": -0.35,
"change": 1.73
},
"qed": {
"source": 0.71,
"target": 0.88,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.33,
"change": 0.32
},
"bbbp": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"mutagenic... | 2 | train | seen | Cc1n[nH]c2c1C1(CCN(Cc3ccccc3)CC1)C(C#N)=C(N)O2 | drd2+plogp+qed |
mumoinstruct:train:73dacf498ce942bf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> O=C(Cc1ccc(O)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 2.18, "change": 1.98}, "qed": {"source": 0.42, "target": 0.86, "change": 0.44}, "drd2": {"source": 0.01, "target": 0.93, "change": 0.92}, "bbbp": {"source": 0.92, "target": 0.82, "change": -0.1}, "mutagenicity": {"s... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | O=C(Cc1ccc(O)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 2.18,
"change": 1.98
},
"qed": {
"source": 0.42,
"target": 0.86,
"change": 0.44
},
"drd2": {
"source": 0.01,
"target": 0.93,
"change": 0.92
},
"bbbp": {
"source": 0.92,
"target": 0.82,
"change": -0.1
},
"mutagenicity... | 4 | train | seen | O=C(Cc1ccc(O)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:d309ab5e9a298934 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=NN)c4ccc(F)cc4)CC3)cc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=NN)c4ccc(F)cc4)CC3)cc21", "properties": {"plogp": {"source": 0.6, "target": 1.67, "change": 1.07}, "qed": {"source": 0.33, "target": 0.7, "change": 0.37}, "drd2": {"source": 0.38, "target": 0.68, "change": 0.3}, "bbbp": {"source": 0.28, "target": 0.56, "change": ... | drd2+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=NN)c4ccc(F)cc4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.6,
"target": 1.67,
"change": 1.07
},
"qed": {
"source": 0.33,
"target": 0.7,
"change": 0.37
},
"drd2": {
"source": 0.38,
"target": 0.68,
"change": 0.3
},
"bbbp": {
"source": 0.28,
"target": 0.56,
"change": 0.28
},
"mutagenicity":... | 0 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | drd2+plogp+qed |
mumoinstruct:train:e87321bdbed4e883 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4ccc(N=C=S)cc4)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> Nc1cccc(Cn2c3c(c4ccccc42)CC2(O)C4Cc5ccc(O)c6c5C2(CCN4CC2CC2)C3O6)c1 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4ccc(N=C=S)cc4)CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.79, "target": -18.34, "change": 6.45}, "qed": {"source": 0.24, "target": 0.34, "change": 0.1}, "drd2": {"source": 0.29, "target": 0.6, "change": 0.31}, "bbbp": {"source": 0.91, "target": 0... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4ccc(N=C=S)cc4)CC4(O)C(C2)N(CC2CC2)CCC314 | Nc1cccc(Cn2c3c(c4ccccc42)CC2(O)C4Cc5ccc(O)c6c5C2(CCN4CC2CC2)C3O6)c1 | {
"plogp": {
"source": -24.79,
"target": -18.34,
"change": 6.45
},
"qed": {
"source": 0.24,
"target": 0.34,
"change": 0.1
},
"drd2": {
"source": 0.29,
"target": 0.6,
"change": 0.31
},
"bbbp": {
"source": 0.91,
"target": 0.97,
"change": 0.06
},
"mutagenic... | 1 | train | seen | Nc1cccc(Cn2c3c(c4ccccc42)CC2(O)C4Cc5ccc(O)c6c5C2(CCN4CC2CC2)C3O6)c1 | drd2+plogp+qed |
mumoinstruct:train:6bc1b2cbc7cc5385 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(CCCNC2CCc3ccccc3CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> COc1cccc2c1CC(NCCCc1ccccc1)CC2 </SMILES> | {"source_smiles": "c1ccc(CCCNC2CCc3ccccc3CC2)cc1", "properties": {"plogp": {"source": -0.65, "target": 1.88, "change": 2.53}, "qed": {"source": 0.64, "target": 0.82, "change": 0.18}, "drd2": {"source": 0.16, "target": 0.99, "change": 0.83}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"sour... | drd2+plogp+qed | c1ccc(CCCNC2CCc3ccccc3CC2)cc1 | COc1cccc2c1CC(NCCCc1ccccc1)CC2 | {
"plogp": {
"source": -0.65,
"target": 1.88,
"change": 2.53
},
"qed": {
"source": 0.64,
"target": 0.82,
"change": 0.18
},
"drd2": {
"source": 0.16,
"target": 0.99,
"change": 0.83
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity"... | 1 | train | seen | COc1cccc2c1CC(NCCCc1ccccc1)CC2 | drd2+plogp+qed |
mumoinstruct:train:bdd623aab4e1dddb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)NN(C)C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)NN(C)C", "properties": {"plogp": {"source": 0.09, "target": 1.44, "change": 1.35}, "qed": {"source": 0.28, "target": 0.41, "change": 0.13}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.42, "target": 0.7... | drd2+plogp+qed | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)NN(C)C | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": 0.09,
"target": 1.44,
"change": 1.35
},
"qed": {
"source": 0.28,
"target": 0.41,
"change": 0.13
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.42,
"target": 0.78,
"change": 0.36
},
"mutagenicit... | 4 | train | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | drd2+plogp+qed |
mumoinstruct:train:0505214badacb615 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CCC(N)=O)C(=O)O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CCC(N)=O)C(=O)O", "properties": {"plogp": {"source": -1.68, "target": 0.32, "change": 2.0}, "qed": {"source": 0.34, "target": 0.9, "change": 0.56}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.3, "target": 0.82, "change"... | drd2+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CCC(N)=O)C(=O)O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.68,
"target": 0.32,
"change": 2
},
"qed": {
"source": 0.34,
"target": 0.9,
"change": 0.56
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.3,
"target": 0.82,
"change": 0.52
},
"mutagenicity": ... | 2 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | drd2+plogp+qed |
mumoinstruct:train:8cbe8395f1967c5b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(c4cc(N)nc(N)n4)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(C)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(c4cc(N)nc(N)n4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.23, "target": 0.35, "change": 1.58}, "qed": {"source": 0.6, "target": 0.76, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.28, "change": 0.27}, "bbbp": {"source": 0.47, "target": 0.55, "change": ... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(c4cc(N)nc(N)n4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.23,
"target": 0.35,
"change": 1.58
},
"qed": {
"source": 0.6,
"target": 0.76,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.28,
"change": 0.27
},
"bbbp": {
"source": 0.47,
"target": 0.55,
"change": 0.08
},
"mutagenicit... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:396c10f39d06358d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCCNCC(O)COc1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "CC(=O)NCCNCC(O)COc1ccccc1", "properties": {"plogp": {"source": -0.55, "target": 1.01, "change": 1.56}, "qed": {"source": 0.58, "target": 0.69, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.3, "change": 0.3}, "bbbp": {"source": 0.69, "target": 0.52, "change": -0.17}, "mutagenicity": {"source": ... | drd2+plogp+qed | CC(=O)NCCNCC(O)COc1ccccc1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.55,
"target": 1.01,
"change": 1.56
},
"qed": {
"source": 0.58,
"target": 0.69,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.3,
"change": 0.3
},
"bbbp": {
"source": 0.69,
"target": 0.52,
"change": -0.17
},
"mutagenicity":... | 2 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:436f4463d3212085 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(O)(CCO)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(C2CNC2)CC1 </SMILES> | {"source_smiles": "Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(O)(CCO)CC1", "properties": {"plogp": {"source": -4.97, "target": -3.5, "change": 1.47}, "qed": {"source": 0.34, "target": 0.51, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.42, "change": 0.4}, "bbbp": {"source": 0.36, "target": 0.62, "change":... | drd2+plogp+qed | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(O)(CCO)CC1 | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(C2CNC2)CC1 | {
"plogp": {
"source": -4.97,
"target": -3.5,
"change": 1.47
},
"qed": {
"source": 0.34,
"target": 0.51,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.42,
"change": 0.4
},
"bbbp": {
"source": 0.36,
"target": 0.62,
"change": 0.26
},
"mutagenicit... | 2 | train | seen | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(C2CNC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:64644a362f9b0055 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CN(C)CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "CCn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O", "properties": {"plogp": {"source": 0.78, "target": 2.02, "change": 1.24}, "qed": {"source": 0.43, "target": 0.66, "change": 0.23}, "drd2": {"source": 0.04, "target": 0.74, "change": 0.7}, "bbbp": {"source": 0.93, "target": 0.99, "change": 0.06}, "... | drd2+plogp+qed | CCn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O | CN(C)CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 0.78,
"target": 2.02,
"change": 1.24
},
"qed": {
"source": 0.43,
"target": 0.66,
"change": 0.23
},
"drd2": {
"source": 0.04,
"target": 0.74,
"change": 0.7
},
"bbbp": {
"source": 0.93,
"target": 0.99,
"change": 0.06
},
"mutagenicity... | 4 | train | seen | CN(C)CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:bb24c84d8d1429a4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)CCC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "CC(=O)CCC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 1.5, "target": 2.84, "change": 1.34}, "qed": {"source": 0.47, "target": 0.64, "change": 0.17}, "drd2": {"source": 0.42, "target": 0.99, "change": 0.57}, "bbbp": {"source": 0.87, "target": 0.99, "change": 0.12}, "mu... | drd2+plogp+qed | CC(=O)CCC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": 1.5,
"target": 2.84,
"change": 1.34
},
"qed": {
"source": 0.47,
"target": 0.64,
"change": 0.17
},
"drd2": {
"source": 0.42,
"target": 0.99,
"change": 0.57
},
"bbbp": {
"source": 0.87,
"target": 0.99,
"change": 0.12
},
"mutagenicity... | 4 | train | seen | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | drd2+plogp+qed |
mumoinstruct:train:9c12c37546b5ba82 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O", "properties": {"plogp": {"source": -0.84, "target": 0.55, "change": 1.39}, "qed": {"source": 0.51, "target": 0.7, "change": 0.19}, "drd2": {"source": 0.18, "target": 0.93, "change": 0.75}, "bbbp": {"source": 0.67, "target": 0.94, "change"... | drd2+plogp+qed | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(Br)cc1 | {
"plogp": {
"source": -0.84,
"target": 0.55,
"change": 1.39
},
"qed": {
"source": 0.51,
"target": 0.7,
"change": 0.19
},
"drd2": {
"source": 0.18,
"target": 0.93,
"change": 0.75
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenicit... | 2 | train | seen | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(Br)cc1 | drd2+plogp+qed |
mumoinstruct:train:0d36e1e7c98fa6c3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1nnnn1Cc1ccccc1)CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccc(Cl)cc1)CC2 </SMILES> | {"source_smiles": "O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1nnnn1Cc1ccccc1)CC2", "properties": {"plogp": {"source": 0.23, "target": 1.63, "change": 1.4}, "qed": {"source": 0.46, "target": 0.64, "change": 0.18}, "drd2": {"source": 0.08, "target": 0.34, "change": 0.26}, "bbbp": {"source": 0.89, "target": 0.95, "change": 0.06... | drd2+plogp+qed | O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1nnnn1Cc1ccccc1)CC2 | O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccc(Cl)cc1)CC2 | {
"plogp": {
"source": 0.23,
"target": 1.63,
"change": 1.4
},
"qed": {
"source": 0.46,
"target": 0.64,
"change": 0.18
},
"drd2": {
"source": 0.08,
"target": 0.34,
"change": 0.26
},
"bbbp": {
"source": 0.89,
"target": 0.95,
"change": 0.06
},
"mutagenicity... | 5 | train | seen | O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccc(Cl)cc1)CC2 | drd2+plogp+qed |
mumoinstruct:train:7ce7b5a74695567d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccccc1CN1CCCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCCN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1 </SMILES> | {"source_smiles": "Cc1ccccc1CN1CCCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1", "properties": {"plogp": {"source": 0.28, "target": 2.95, "change": 2.67}, "qed": {"source": 0.53, "target": 0.83, "change": 0.3}, "drd2": {"source": 0.14, "target": 0.45, "change": 0.31}, "bbbp": {"source": 0.95, "target": 0.98, "change": 0.03}, "m... | drd2+plogp+qed | Cc1ccccc1CN1CCCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1 | CCCN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1 | {
"plogp": {
"source": 0.28,
"target": 2.95,
"change": 2.67
},
"qed": {
"source": 0.53,
"target": 0.83,
"change": 0.3
},
"drd2": {
"source": 0.14,
"target": 0.45,
"change": 0.31
},
"bbbp": {
"source": 0.95,
"target": 0.98,
"change": 0.03
},
"mutagenicity... | 2 | train | seen | CCCN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:d4775790917329b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC12CCN(C)CC1Oc1c(O)cccc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CCC12CCN(CCc3ccccc3)CC1Oc1c(O)cccc12 </SMILES> | {"source_smiles": "CCC12CCN(C)CC1Oc1c(O)cccc12", "properties": {"plogp": {"source": -0.84, "target": 0.73, "change": 1.57}, "qed": {"source": 0.81, "target": 0.93, "change": 0.12}, "drd2": {"source": 0.41, "target": 0.82, "change": 0.41}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"source... | drd2+plogp+qed | CCC12CCN(C)CC1Oc1c(O)cccc12 | CCC12CCN(CCc3ccccc3)CC1Oc1c(O)cccc12 | {
"plogp": {
"source": -0.84,
"target": 0.73,
"change": 1.57
},
"qed": {
"source": 0.81,
"target": 0.93,
"change": 0.12
},
"drd2": {
"source": 0.41,
"target": 0.82,
"change": 0.41
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity"... | 2 | train | seen | CCC12CCN(CCc3ccccc3)CC1Oc1c(O)cccc12 | drd2+plogp+qed |
mumoinstruct:train:df2c0fcf150d445b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cc(C(N)=O)c2c1-c1nc(NCCO)ncc1CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCN1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)cn2C)CC3)CC1 </SMILES> | {"source_smiles": "Cn1cc(C(N)=O)c2c1-c1nc(NCCO)ncc1CC2", "properties": {"plogp": {"source": -1.25, "target": -0.15, "change": 1.1}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.49, "change": 0.46}, "bbbp": {"source": 0.87, "target": 0.98, "change": 0.11}, "mutagenicity":... | drd2+plogp+qed | Cn1cc(C(N)=O)c2c1-c1nc(NCCO)ncc1CC2 | CCN1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)cn2C)CC3)CC1 | {
"plogp": {
"source": -1.25,
"target": -0.15,
"change": 1.1
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.49,
"change": 0.46
},
"bbbp": {
"source": 0.87,
"target": 0.98,
"change": 0.11
},
"mutagenici... | 0 | train | seen | CCN1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)cn2C)CC3)CC1 | drd2+plogp+qed |
mumoinstruct:train:f62beb7c328ea6f5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC12CCN(C)CC1Oc1c(O)cccc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CCC12CCN(CCc3ccc(F)cc3)CC1Oc1c(O)cccc12 </SMILES> | {"source_smiles": "CCC12CCN(C)CC1Oc1c(O)cccc12", "properties": {"plogp": {"source": -0.84, "target": 0.75, "change": 1.59}, "qed": {"source": 0.81, "target": 0.92, "change": 0.11}, "drd2": {"source": 0.41, "target": 0.99, "change": 0.58}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"source... | drd2+plogp+qed | CCC12CCN(C)CC1Oc1c(O)cccc12 | CCC12CCN(CCc3ccc(F)cc3)CC1Oc1c(O)cccc12 | {
"plogp": {
"source": -0.84,
"target": 0.75,
"change": 1.59
},
"qed": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"drd2": {
"source": 0.41,
"target": 0.99,
"change": 0.58
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity"... | 5 | train | seen | CCC12CCN(CCc3ccc(F)cc3)CC1Oc1c(O)cccc12 | drd2+plogp+qed |
mumoinstruct:train:760b97d129a0d5fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> Cc1ccccc1C(=O)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 2.52, "change": 2.32}, "qed": {"source": 0.42, "target": 0.94, "change": 0.52}, "drd2": {"source": 0.01, "target": 0.27, "change": 0.26}, "bbbp": {"source": 0.92, "target": 0.98, "change": 0.06}, "mutagenicity": {"s... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | Cc1ccccc1C(=O)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 2.52,
"change": 2.32
},
"qed": {
"source": 0.42,
"target": 0.94,
"change": 0.52
},
"drd2": {
"source": 0.01,
"target": 0.27,
"change": 0.26
},
"bbbp": {
"source": 0.92,
"target": 0.98,
"change": 0.06
},
"mutagenicity... | 2 | train | seen | Cc1ccccc1C(=O)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:4151186f5a707b7a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCS(=O)(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "CCS(=O)(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 1.06, "target": 2.84, "change": 1.78}, "qed": {"source": 0.51, "target": 0.64, "change": 0.13}, "drd2": {"source": 0.36, "target": 0.99, "change": 0.63}, "bbbp": {"source": 0.93, "target": 0.99, "change": 0.06}, "mut... | drd2+plogp+qed | CCS(=O)(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": 1.06,
"target": 2.84,
"change": 1.78
},
"qed": {
"source": 0.51,
"target": 0.64,
"change": 0.13
},
"drd2": {
"source": 0.36,
"target": 0.99,
"change": 0.63
},
"bbbp": {
"source": 0.93,
"target": 0.99,
"change": 0.06
},
"mutagenicit... | 2 | train | seen | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | drd2+plogp+qed |
mumoinstruct:train:c331cb5c1fd81da4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1C(OCc4c5ccccc5cc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccc(O)c1 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1C(OCc4c5ccccc5cc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.63, "target": -19.87, "change": 4.76}, "qed": {"source": 0.32, "target": 0.56, "change": 0.24}, "drd2": {"source": 0.19, "target": 0.74, "change": 0.55}, "bbbp": {"source": 0.86, "target": 0.72... | drd2+plogp+qed | Oc1ccc2c3c1OC1C(OCc4c5ccccc5cc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccc(O)c1 | {
"plogp": {
"source": -24.63,
"target": -19.87,
"change": 4.76
},
"qed": {
"source": 0.32,
"target": 0.56,
"change": 0.24
},
"drd2": {
"source": 0.19,
"target": 0.74,
"change": 0.55
},
"bbbp": {
"source": 0.86,
"target": 0.72,
"change": -0.14
},
"mutage... | 1 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccc(O)c1 | drd2+plogp+qed |
mumoinstruct:train:769bee50b482ec33 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(O)COc1cccc(OCCNCC(O)COc2ccccc2)c1", "properties": {"plogp": {"source": 0.3, "target": 1.39, "change": 1.09}, "qed": {"source": 0.49, "target": 0.7, "change": 0.21}, "drd2": {"source": 0.35, "target": 0.85, "change": 0.5}, "bbbp": {"source": 0.36, "target": 0.54, "change": 0.18}, "mutagenicity": {... | drd2+plogp+qed | O=C(O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | {
"plogp": {
"source": 0.3,
"target": 1.39,
"change": 1.09
},
"qed": {
"source": 0.49,
"target": 0.7,
"change": 0.21
},
"drd2": {
"source": 0.35,
"target": 0.85,
"change": 0.5
},
"bbbp": {
"source": 0.36,
"target": 0.54,
"change": 0.18
},
"mutagenicity":... | 5 | train | seen | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:82141c7b437f0aec | 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(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": -1.89, "change": 3.31}, "qed": {"source": 0.56, "target": 0.82, "change": 0.26}, "drd2": {"source": 0.05, "target": 0.68, "change": 0.63}, "bbbp": {"source": 0.88, "target": 0.98... | drd2+plogp+qed | CN1CCCN(S(=O)(=O)c2ccc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc2)CC1 | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -5.2,
"target": -1.89,
"change": 3.31
},
"qed": {
"source": 0.56,
"target": 0.82,
"change": 0.26
},
"drd2": {
"source": 0.05,
"target": 0.68,
"change": 0.63
},
"bbbp": {
"source": 0.88,
"target": 0.98,
"change": 0.1
},
"mutagenicit... | 0 | train | seen | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:db060c00b43cbeea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC12CCC3(CC1CNC(=O)CNC(C)=O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> COC12CCC3(CC1C(O)c1ccccc1)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5 </SMILES> | {"source_smiles": "COC12CCC3(CC1CNC(=O)CNC(C)=O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5", "properties": {"plogp": {"source": -21.59, "target": -19.84, "change": 1.75}, "qed": {"source": 0.53, "target": 0.68, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.33, "change": 0.3}, "bbbp": {"source": 0.91, "target": 0.94, "ch... | drd2+plogp+qed | COC12CCC3(CC1CNC(=O)CNC(C)=O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5 | COC12CCC3(CC1C(O)c1ccccc1)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5 | {
"plogp": {
"source": -21.59,
"target": -19.84,
"change": 1.75
},
"qed": {
"source": 0.53,
"target": 0.68,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.33,
"change": 0.3
},
"bbbp": {
"source": 0.91,
"target": 0.94,
"change": 0.03
},
"mutageni... | 2 | train | seen | COC12CCC3(CC1C(O)c1ccccc1)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:b720c0ef3f87e3f3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> COc1ccccc1N1CCN(Cc2cccc(-c3ccccc3)c2)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1", "properties": {"plogp": {"source": -0.31, "target": 3.33, "change": 3.64}, "qed": {"source": 0.3, "target": 0.66, "change": 0.36}, "drd2": {"source": 0.2, "target": 0.99, "change": 0.79}, "bbbp": {"source": 0.98, "target": 0.99, "change": ... | drd2+plogp+qed | COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1 | COc1ccccc1N1CCN(Cc2cccc(-c3ccccc3)c2)CC1 | {
"plogp": {
"source": -0.31,
"target": 3.33,
"change": 3.64
},
"qed": {
"source": 0.3,
"target": 0.66,
"change": 0.36
},
"drd2": {
"source": 0.2,
"target": 0.99,
"change": 0.79
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicity... | 5 | train | seen | COc1ccccc1N1CCN(Cc2cccc(-c3ccccc3)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:6e3365ad5d32634b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C1CCC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.7, "target": 2.99, "change": 7.69}, "qed": {"source": 0.48, "target": 0.69, "change": 0.21}, "drd2": {"source": 0.04, "target": 0.64, "change": 0.6}, "bbbp": {"source": 0.94, "target": 0.98, "change"... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C1CCC1 | {
"plogp": {
"source": -4.7,
"target": 2.99,
"change": 7.69
},
"qed": {
"source": 0.48,
"target": 0.69,
"change": 0.21
},
"drd2": {
"source": 0.04,
"target": 0.64,
"change": 0.6
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenicity... | 4 | train | seen | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C1CCC1 | drd2+plogp+qed |
mumoinstruct:train:14920b2d576db276 | 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)n(Cc7cccnc7)c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penal... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)n(Cc7cccnc7)c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 2.39, "target": 3.58, "change": 1.19}, "qed": {"source": 0.25, "target": 0.45, "change": 0.2}, "drd2": {"source": 0.05, "target": 0.98, "change": 0.93}, "bbbp": {"source": 0.5, "t... | drd2+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)n(Cc7cccnc7)c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 2.39,
"target": 3.58,
"change": 1.19
},
"qed": {
"source": 0.25,
"target": 0.45,
"change": 0.2
},
"drd2": {
"source": 0.05,
"target": 0.98,
"change": 0.93
},
"bbbp": {
"source": 0.5,
"target": 0.92,
"change": 0.42
},
"mutagenicity"... | 2 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | drd2+plogp+qed |
mumoinstruct:train:a31a72c6a4a84187 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(N2CCN(C)CC2)c(=O)oc2cc(O)cc(OCCNS(C)(=O)=O)c12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> Cc1c(N2CCN(C)CC2)c(=O)oc2cc(O)cc(OC3CCN(C)CC3)c12 </SMILES> | {"source_smiles": "Cc1c(N2CCN(C)CC2)c(=O)oc2cc(O)cc(OCCNS(C)(=O)=O)c12", "properties": {"plogp": {"source": -0.88, "target": 0.2, "change": 1.08}, "qed": {"source": 0.52, "target": 0.81, "change": 0.29}, "drd2": {"source": 0.01, "target": 0.3, "change": 0.29}, "bbbp": {"source": 0.76, "target": 0.95, "change": 0.19}, "... | drd2+plogp+qed | Cc1c(N2CCN(C)CC2)c(=O)oc2cc(O)cc(OCCNS(C)(=O)=O)c12 | Cc1c(N2CCN(C)CC2)c(=O)oc2cc(O)cc(OC3CCN(C)CC3)c12 | {
"plogp": {
"source": -0.88,
"target": 0.2,
"change": 1.08
},
"qed": {
"source": 0.52,
"target": 0.81,
"change": 0.29
},
"drd2": {
"source": 0.01,
"target": 0.3,
"change": 0.29
},
"bbbp": {
"source": 0.76,
"target": 0.95,
"change": 0.19
},
"mutagenicity... | 2 | train | seen | Cc1c(N2CCN(C)CC2)c(=O)oc2cc(O)cc(OC3CCN(C)CC3)c12 | drd2+plogp+qed |
mumoinstruct:train:681cfa6b3ed776c3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1cccs1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=S(=O)(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1cccs1", "properties": {"plogp": {"source": 1.76, "target": 2.84, "change": 1.08}, "qed": {"source": 0.38, "target": 0.64, "change": 0.26}, "drd2": {"source": 0.32, "target": 0.99, "change": 0.67}, "bbbp": {"source": 0.93, "target": 0.99, "change": 0.06},... | drd2+plogp+qed | O=S(=O)(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1cccs1 | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": 1.76,
"target": 2.84,
"change": 1.08
},
"qed": {
"source": 0.38,
"target": 0.64,
"change": 0.26
},
"drd2": {
"source": 0.32,
"target": 0.99,
"change": 0.67
},
"bbbp": {
"source": 0.93,
"target": 0.99,
"change": 0.06
},
"mutagenicit... | 0 | train | seen | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | drd2+plogp+qed |
mumoinstruct:train:9cd0a8520a06463d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC2(C)c3cc(O)ccc3OC2C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> CN1CCC2(CCc3ccccc3)c3cc(O)ccc3OC2C1 </SMILES> | {"source_smiles": "CN1CCC2(C)c3cc(O)ccc3OC2C1", "properties": {"plogp": {"source": -0.94, "target": 0.4, "change": 1.34}, "qed": {"source": 0.72, "target": 0.94, "change": 0.22}, "drd2": {"source": 0.17, "target": 0.89, "change": 0.72}, "bbbp": {"source": 0.98, "target": 0.98, "change": 0.0}, "mutagenicity": {"source":... | drd2+plogp+qed | CN1CCC2(C)c3cc(O)ccc3OC2C1 | CN1CCC2(CCc3ccccc3)c3cc(O)ccc3OC2C1 | {
"plogp": {
"source": -0.94,
"target": 0.4,
"change": 1.34
},
"qed": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"drd2": {
"source": 0.17,
"target": 0.89,
"change": 0.72
},
"bbbp": {
"source": 0.98,
"target": 0.98,
"change": 0
},
"mutagenicity":... | 1 | train | seen | CN1CCC2(CCc3ccccc3)c3cc(O)ccc3OC2C1 | drd2+plogp+qed |
mumoinstruct:train:2d3a28bfde9a634c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nnc2cc(C(c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)ccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Clc1cccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)c1 </SMILES> | {"source_smiles": "Cn1nnc2cc(C(c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)ccc21", "properties": {"plogp": {"source": -3.24, "target": -1.9, "change": 1.34}, "qed": {"source": 0.44, "target": 0.58, "change": 0.14}, "drd2": {"source": 0.05, "target": 0.45, "change": 0.4}, "bbbp": {"source": 0.97, "target": 0.98, "change": 0.01},... | drd2+plogp+qed | Cn1nnc2cc(C(c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)ccc21 | Clc1cccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)c1 | {
"plogp": {
"source": -3.24,
"target": -1.9,
"change": 1.34
},
"qed": {
"source": 0.44,
"target": 0.58,
"change": 0.14
},
"drd2": {
"source": 0.05,
"target": 0.45,
"change": 0.4
},
"bbbp": {
"source": 0.97,
"target": 0.98,
"change": 0.01
},
"mutagenicit... | 5 | train | seen | Clc1cccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:3e8001f4f8fc192b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(C=C2C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CC(O)CN1CCOCC1)CCC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CCN(CC)CCN1CCCc2[nH]c(C=C3C(=O)Nc4ccc(F)cc43)c(C)c2C1=O </SMILES> | {"source_smiles": "Cc1c(C=C2C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CC(O)CN1CCOCC1)CCC2", "properties": {"plogp": {"source": -4.07, "target": -2.28, "change": 1.79}, "qed": {"source": 0.58, "target": 0.7, "change": 0.12}, "drd2": {"source": 0.14, "target": 0.41, "change": 0.27}, "bbbp": {"source": 0.52, "target": 0.95, "chan... | drd2+plogp+qed | Cc1c(C=C2C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CC(O)CN1CCOCC1)CCC2 | CCN(CC)CCN1CCCc2[nH]c(C=C3C(=O)Nc4ccc(F)cc43)c(C)c2C1=O | {
"plogp": {
"source": -4.07,
"target": -2.28,
"change": 1.79
},
"qed": {
"source": 0.58,
"target": 0.7,
"change": 0.12
},
"drd2": {
"source": 0.14,
"target": 0.41,
"change": 0.27
},
"bbbp": {
"source": 0.52,
"target": 0.95,
"change": 0.43
},
"mutagenici... | 2 | train | seen | CCN(CC)CCN1CCCc2[nH]c(C=C3C(=O)Nc4ccc(F)cc43)c(C)c2C1=O | drd2+plogp+qed |
mumoinstruct:train:e458f2b77d379886 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OCc1ccc(Br)cc1)CC1c3c(cc(OC)c(OC)c3-2)CCN1C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CCC(C)Oc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 </SMILES> | {"source_smiles": "COc1cc2c(cc1OCc1ccc(Br)cc1)CC1c3c(cc(OC)c(OC)c3-2)CCN1C", "properties": {"plogp": {"source": -18.42, "target": 1.3, "change": 19.72}, "qed": {"source": 0.42, "target": 0.71, "change": 0.29}, "drd2": {"source": 0.32, "target": 0.74, "change": 0.42}, "bbbp": {"source": 0.93, "target": 0.98, "change": 0... | drd2+plogp+qed | COc1cc2c(cc1OCc1ccc(Br)cc1)CC1c3c(cc(OC)c(OC)c3-2)CCN1C | CCC(C)Oc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 | {
"plogp": {
"source": -18.42,
"target": 1.3,
"change": 19.72
},
"qed": {
"source": 0.42,
"target": 0.71,
"change": 0.29
},
"drd2": {
"source": 0.32,
"target": 0.74,
"change": 0.42
},
"bbbp": {
"source": 0.93,
"target": 0.98,
"change": 0.05
},
"mutagenic... | 1 | train | seen | CCC(C)Oc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 | drd2+plogp+qed |
mumoinstruct:train:d2bae3aa2e13e048 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CCC(O)CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.7, "target": 1.85, "change": 6.55}, "qed": {"source": 0.48, "target": 0.63, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.73, "change": 0.69}, "bbbp": {"source": 0.94, "target": 0.95, "change... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | CCC(O)CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | {
"plogp": {
"source": -4.7,
"target": 1.85,
"change": 6.55
},
"qed": {
"source": 0.48,
"target": 0.63,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.73,
"change": 0.69
},
"bbbp": {
"source": 0.94,
"target": 0.95,
"change": 0.01
},
"mutagenicit... | 2 | train | seen | CCC(O)CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:f3f281e597499f16 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC[NH+](CC(O)COc2ccccc2C[NH3+])CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CN1CCC[NH+](CC(O)COc2ccccc2Cc2cccc(Br)c2)CC1 </SMILES> | {"source_smiles": "CN1CCC[NH+](CC(O)COc2ccccc2C[NH3+])CC1", "properties": {"plogp": {"source": -8.15, "target": -4.7, "change": 3.45}, "qed": {"source": 0.59, "target": 0.7, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.32, "change": 0.3}, "bbbp": {"source": 0.19, "target": 0.4, "change": 0.21}, "mutagenicity":... | drd2+plogp+qed | CN1CCC[NH+](CC(O)COc2ccccc2C[NH3+])CC1 | CN1CCC[NH+](CC(O)COc2ccccc2Cc2cccc(Br)c2)CC1 | {
"plogp": {
"source": -8.15,
"target": -4.7,
"change": 3.45
},
"qed": {
"source": 0.59,
"target": 0.7,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.32,
"change": 0.3
},
"bbbp": {
"source": 0.19,
"target": 0.4,
"change": 0.21
},
"mutagenicity"... | 5 | train | seen | CN1CCC[NH+](CC(O)COc2ccccc2Cc2cccc(Br)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:2103b42ef67d504f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1cccc(C)c1N1CCN(Cc2nc3ccccc3[nH]2)CC1 </SMILES> | {"source_smiles": "c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1", "properties": {"plogp": {"source": -10.07, "target": 2.07, "change": 12.14}, "qed": {"source": 0.5, "target": 0.8, "change": 0.3}, "drd2": {"source": 0.05, "target": 0.31, "change": 0.26}, "bbbp": {"source": 0.83, "target": 0.98, "change": 0.15}, "m... | drd2+plogp+qed | c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1 | Cc1cccc(C)c1N1CCN(Cc2nc3ccccc3[nH]2)CC1 | {
"plogp": {
"source": -10.07,
"target": 2.07,
"change": 12.14
},
"qed": {
"source": 0.5,
"target": 0.8,
"change": 0.3
},
"drd2": {
"source": 0.05,
"target": 0.31,
"change": 0.26
},
"bbbp": {
"source": 0.83,
"target": 0.98,
"change": 0.15
},
"mutagenicit... | 2 | train | seen | Cc1cccc(C)c1N1CCN(Cc2nc3ccccc3[nH]2)CC1 | drd2+plogp+qed |
mumoinstruct:train:e5cc0b4e7b785a16 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(CN2CCOCC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a v... | <SMILES> c1ccc(CN2CCN(c3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "c1ccc(CN2CCOCC2)cc1", "properties": {"plogp": {"source": 1.5, "target": 2.55, "change": 1.05}, "qed": {"source": 0.68, "target": 0.83, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.93, "change": 0.93}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.01}, "mutagenicity": {"source": 0.26, "t... | drd2+plogp+qed | c1ccc(CN2CCOCC2)cc1 | c1ccc(CN2CCN(c3ccccc3)CC2)cc1 | {
"plogp": {
"source": 1.5,
"target": 2.55,
"change": 1.05
},
"qed": {
"source": 0.68,
"target": 0.83,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.93,
"change": 0.93
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicity": {
... | 0 | train | seen | c1ccc(CN2CCN(c3ccccc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:0a059a1ef2429e91 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)C(=O)CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "CN(C)C(=O)CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": 0.32, "target": 1.64, "change": 1.32}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.37, "target": 1.0, "change": 0.63}, "bbbp": {"source": 0.9, "target": 0.94, "change": 0.04}, ... | drd2+plogp+qed | CN(C)C(=O)CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 | {
"plogp": {
"source": 0.32,
"target": 1.64,
"change": 1.32
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.37,
"target": 1,
"change": 0.63
},
"bbbp": {
"source": 0.9,
"target": 0.94,
"change": 0.04
},
"mutagenicity": ... | 5 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:b3fccfb07f63a901 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CCn1nc2c3c(c(NCCN(CCO)CCO)ccc31)C(=O)c1ccncc1-2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CN(C)CCn1nc2c3c(c(NCCC4CCCN4C)ccc31)C(=O)c1ccncc1-2 </SMILES> | {"source_smiles": "CN(C)CCn1nc2c3c(c(NCCN(CCO)CCO)ccc31)C(=O)c1ccncc1-2", "properties": {"plogp": {"source": -18.28, "target": -17.19, "change": 1.09}, "qed": {"source": 0.32, "target": 0.5, "change": 0.18}, "drd2": {"source": 0.07, "target": 0.36, "change": 0.29}, "bbbp": {"source": 0.65, "target": 0.97, "change": 0.3... | drd2+plogp+qed | CN(C)CCn1nc2c3c(c(NCCN(CCO)CCO)ccc31)C(=O)c1ccncc1-2 | CN(C)CCn1nc2c3c(c(NCCC4CCCN4C)ccc31)C(=O)c1ccncc1-2 | {
"plogp": {
"source": -18.28,
"target": -17.19,
"change": 1.09
},
"qed": {
"source": 0.32,
"target": 0.5,
"change": 0.18
},
"drd2": {
"source": 0.07,
"target": 0.36,
"change": 0.29
},
"bbbp": {
"source": 0.65,
"target": 0.97,
"change": 0.32
},
"mutageni... | 1 | train | seen | CN(C)CCn1nc2c3c(c(NCCC4CCCN4C)ccc31)C(=O)c1ccncc1-2 | drd2+plogp+qed |
mumoinstruct:train:bb6d8c9b28dcb926 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC1CN(CC(=O)N2CCc3ccc(Cl)cc32)CCN1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2", "properties": {"plogp": {"source": -1.6, "target": -0.18, "change": 1.42}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.12, "target": 0.69, "change": 0.57}, "bbbp": {"source": 0.89, "target": 1.0, "change": 0.11}, "mutage... | drd2+plogp+qed | CNS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2 | CC1CN(CC(=O)N2CCc3ccc(Cl)cc32)CCN1 | {
"plogp": {
"source": -1.6,
"target": -0.18,
"change": 1.42
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0.12,
"target": 0.69,
"change": 0.57
},
"bbbp": {
"source": 0.89,
"target": 1,
"change": 0.11
},
"mutagenicity":... | 4 | train | seen | CC1CN(CC(=O)N2CCc3ccc(Cl)cc32)CCN1 | drd2+plogp+qed |
mumoinstruct:train:3674df12463cdc29 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-c2nnn(C)n2)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-c2nnn(C)n2)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": 0.01, "target": 1.51, "change": 1.5}, "qed": {"source": 0.69, "target": 0.87, "change": 0.18}, "drd2": {"source": 0.07, "target": 0.7, "change": 0.63}, "bbbp": {"source": 0.84, "target": 0.96, "change": 0.12}, "mutagenicit... | drd2+plogp+qed | COc1ccc(-c2nnn(C)n2)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.01,
"target": 1.51,
"change": 1.5
},
"qed": {
"source": 0.69,
"target": 0.87,
"change": 0.18
},
"drd2": {
"source": 0.07,
"target": 0.7,
"change": 0.63
},
"bbbp": {
"source": 0.84,
"target": 0.96,
"change": 0.12
},
"mutagenicity"... | 0 | train | seen | COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:34aa9b91cfbb08fc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CN(C)C(=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": 2.31, "change": 7.19}, "qed": {"source": 0.47, "target": 0.76, "change": 0.29}, "drd2": {"source": 0.12, "target": 1.0, "change": 0.88}, "bbbp": {"source": 0.93, "target": 0.98, "chang... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | CN(C)C(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 | {
"plogp": {
"source": -4.88,
"target": 2.31,
"change": 7.19
},
"qed": {
"source": 0.47,
"target": 0.76,
"change": 0.29
},
"drd2": {
"source": 0.12,
"target": 1,
"change": 0.88
},
"bbbp": {
"source": 0.93,
"target": 0.98,
"change": 0.05
},
"mutagenicity"... | 1 | train | seen | CN(C)C(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:0188d51bf3b4e46c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(=O)N(C(C)=O)N(C(C)=O)C(C)=O)C(C2)N(C)CCC315 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccc(N)cc4)C(C2)N(C)CCC315 </SMILES> | {"source_smiles": "COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(=O)N(C(C)=O)N(C(C)=O)C(C)=O)C(C2)N(C)CCC315", "properties": {"plogp": {"source": -29.29, "target": -27.22, "change": 2.07}, "qed": {"source": 0.43, "target": 0.59, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.43, "change": 0.42}, "bbbp": {"source": 0.89, "targ... | drd2+plogp+qed | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(=O)N(C(C)=O)N(C(C)=O)C(C)=O)C(C2)N(C)CCC315 | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccc(N)cc4)C(C2)N(C)CCC315 | {
"plogp": {
"source": -29.29,
"target": -27.22,
"change": 2.07
},
"qed": {
"source": 0.43,
"target": 0.59,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.43,
"change": 0.42
},
"bbbp": {
"source": 0.89,
"target": 0.99,
"change": 0.1
},
"mutageni... | 4 | train | seen | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccc(N)cc4)C(C2)N(C)CCC315 | drd2+plogp+qed |
mumoinstruct:train:f60dfa87304368c1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> Clc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1", "properties": {"plogp": {"source": -3.07, "target": -1.86, "change": 1.21}, "qed": {"source": 0.46, "target": 0.58, "change": 0.12}, "drd2": {"source": 0.05, "target": 0.63, "change": 0.58}, "bbbp": {"source": 0.93, "target": 0.98, "chang... | drd2+plogp+qed | CN(C)S(=O)(=O)c1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 | Clc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 | {
"plogp": {
"source": -3.07,
"target": -1.86,
"change": 1.21
},
"qed": {
"source": 0.46,
"target": 0.58,
"change": 0.12
},
"drd2": {
"source": 0.05,
"target": 0.63,
"change": 0.58
},
"bbbp": {
"source": 0.93,
"target": 0.98,
"change": 0.05
},
"mutagenic... | 1 | train | seen | Clc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:ab247fb8cb3f4ca8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a ... | <SMILES> Clc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "CN1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 1.43, "target": 2.89, "change": 1.46}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.29, "change": 0.27}, "bbbp": {"source": 0.99, "target": 0.98, "change": -0.01}, "mutagenicity": {"source": 0.05... | drd2+plogp+qed | CN1CCN(Cc2ccccc2)CC1 | Clc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 | {
"plogp": {
"source": 1.43,
"target": 2.89,
"change": 1.46
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.29,
"change": 0.27
},
"bbbp": {
"source": 0.99,
"target": 0.98,
"change": -0.01
},
"mutagenicit... | 1 | train | seen | Clc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:2881e716c6037828 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1", "properties": {"plogp": {"source": 0.19, "target": 1.34, "change": 1.15}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.62, "change": 0.61}, "bbbp": {"source": 0.72, "target": 0.94, "change": 0.22}, "... | drd2+plogp+qed | NS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1 | COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": 0.19,
"target": 1.34,
"change": 1.15
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.62,
"change": 0.61
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenicit... | 2 | train | seen | COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | drd2+plogp+qed |
mumoinstruct:train:18504da67b07b656 | 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> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 1.68, "change": 1.54}, "qed": {"source": 0.59, "target": 0.73, "change": 0.14}, "drd2": {"source": 0.3, "target": 1.0, "change": 0.7}, "bbbp": {"source": 0.68, "target": 0.94, "change": 0.... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 | {
"plogp": {
"source": 0.14,
"target": 1.68,
"change": 1.54
},
"qed": {
"source": 0.59,
"target": 0.73,
"change": 0.14
},
"drd2": {
"source": 0.3,
"target": 1,
"change": 0.7
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenicity": {... | 4 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 | drd2+plogp+qed |
mumoinstruct:train:87a06af3691e5c49 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nnnn1-c1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> COc1ccc(SC)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "CCc1nnnn1-c1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1", "properties": {"plogp": {"source": 0.24, "target": 1.33, "change": 1.09}, "qed": {"source": 0.64, "target": 0.78, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.47, "change": 0.44}, "bbbp": {"source": 0.85, "target": 0.93, "change": 0.08}, "mutageni... | drd2+plogp+qed | CCc1nnnn1-c1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1 | COc1ccc(SC)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.24,
"target": 1.33,
"change": 1.09
},
"qed": {
"source": 0.64,
"target": 0.78,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.47,
"change": 0.44
},
"bbbp": {
"source": 0.85,
"target": 0.93,
"change": 0.08
},
"mutagenicit... | 4 | train | seen | COc1ccc(SC)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:e620e1975dab3c01 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penal... | <SMILES> Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.04, "change": 9.77}, "qed": {"source": 0.26, "target": 0.66, "change": 0.4}, "drd2": {"source": 0.04, "target": 0.95, "change": 0.91}, "bbbp": {"source": 0.5... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -28.81,
"target": -19.04,
"change": 9.77
},
"qed": {
"source": 0.26,
"target": 0.66,
"change": 0.4
},
"drd2": {
"source": 0.04,
"target": 0.95,
"change": 0.91
},
"bbbp": {
"source": 0.57,
"target": 0.98,
"change": 0.41
},
"mutageni... | 2 | train | seen | Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:3256e6d773dd647f | 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> CN(C)CCc1ccc2[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": -19.1, "change": 1.24}, "qed": {"source": 0.16, "target": 0.51, "change": 0.35}, "drd2": {"source": 0.43, "target": 0.79, "change": 0.36}, "bbbp": {"source": 0.58, "target": 0.... | drd2+plogp+qed | N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.34,
"target": -19.1,
"change": 1.24
},
"qed": {
"source": 0.16,
"target": 0.51,
"change": 0.35
},
"drd2": {
"source": 0.43,
"target": 0.79,
"change": 0.36
},
"bbbp": {
"source": 0.58,
"target": 0.94,
"change": 0.36
},
"mutageni... | 4 | train | seen | CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:01f91cabb86bd25b | 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)c1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -18.74, "change": 2.86}, "qed": {"source": 0.34, "target": 0.57, "change": 0.23}, "drd2": {"source": 0.06, "target": 0.95, "change": 0.89}, "bbbp": {"source": 0.52, "target": 0.78, "cha... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": -21.6,
"target": -18.74,
"change": 2.86
},
"qed": {
"source": 0.34,
"target": 0.57,
"change": 0.23
},
"drd2": {
"source": 0.06,
"target": 0.95,
"change": 0.89
},
"bbbp": {
"source": 0.52,
"target": 0.78,
"change": 0.26
},
"mutageni... | 5 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)c(Cl)c1 | drd2+plogp+qed |
mumoinstruct:train:cfb4350f1c42deec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nnc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)n1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> FC(F)(F)c1cc(Cl)cc(COCC2(c3ccccc3)CCNCC2)c1 </SMILES> | {"source_smiles": "Cn1nnc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)n1", "properties": {"plogp": {"source": 1.31, "target": 2.71, "change": 1.4}, "qed": {"source": 0.64, "target": 0.77, "change": 0.13}, "drd2": {"source": 0.08, "target": 0.29, "change": 0.21}, "bbbp": {"source": 0.94, "target": 0.96, "change": 0.02}, ... | drd2+plogp+qed | Cn1nnc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)n1 | FC(F)(F)c1cc(Cl)cc(COCC2(c3ccccc3)CCNCC2)c1 | {
"plogp": {
"source": 1.31,
"target": 2.71,
"change": 1.4
},
"qed": {
"source": 0.64,
"target": 0.77,
"change": 0.13
},
"drd2": {
"source": 0.08,
"target": 0.29,
"change": 0.21
},
"bbbp": {
"source": 0.94,
"target": 0.96,
"change": 0.02
},
"mutagenicity... | 0 | train | seen | FC(F)(F)c1cc(Cl)cc(COCC2(c3ccccc3)CCNCC2)c1 | drd2+plogp+qed |
mumoinstruct:train:33cde884dc6f0607 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccccc1N1CCN(CC(O)COCCOc2cccc([N+](=O)[O-])c2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CC(C)(C)c1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccccc1N1CCN(CC(O)COCCOc2cccc([N+](=O)[O-])c2)CC1", "properties": {"plogp": {"source": 1.14, "target": 2.15, "change": 1.01}, "qed": {"source": 0.33, "target": 0.47, "change": 0.14}, "drd2": {"source": 0.19, "target": 0.85, "change": 0.66}, "bbbp": {"source": 0.68, "target": 0.86, "change": ... | drd2+plogp+qed | CC(C)(C)c1ccccc1N1CCN(CC(O)COCCOc2cccc([N+](=O)[O-])c2)CC1 | CC(C)(C)c1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)c(Cl)c2)CC1 | {
"plogp": {
"source": 1.14,
"target": 2.15,
"change": 1.01
},
"qed": {
"source": 0.33,
"target": 0.47,
"change": 0.14
},
"drd2": {
"source": 0.19,
"target": 0.85,
"change": 0.66
},
"bbbp": {
"source": 0.68,
"target": 0.86,
"change": 0.18
},
"mutagenicit... | 2 | train | seen | CC(C)(C)c1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)c(Cl)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:df3bae2926915dc4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1[N+](=O)[O-] </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1[N+](=O)[O-]", "properties": {"plogp": {"source": 1.99, "target": 3.0, "change": 1.01}, "qed": {"source": 0.31, "target": 0.44, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.42, "change": 0.41}, "bbbp": {"source": 0.65, "target": 0.93, "change": 0.2... | drd2+plogp+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1[N+](=O)[O-] | CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | {
"plogp": {
"source": 1.99,
"target": 3,
"change": 1.01
},
"qed": {
"source": 0.31,
"target": 0.44,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.42,
"change": 0.41
},
"bbbp": {
"source": 0.65,
"target": 0.93,
"change": 0.28
},
"mutagenicity":... | 4 | train | seen | CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | drd2+plogp+qed |
mumoinstruct:train:4de04d25ae49e673 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1nc(C2CC3(c4ccccc4)NC2CCC3NCc2cc(OC(F)(F)F)ccc2OC2CC2)[nH][nH]1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> FC(F)(F)Oc1ccc(OC2CC2)c(CNC2CCC3CCC2(c2ccccc2)N3)c1 </SMILES> | {"source_smiles": "O=c1nc(C2CC3(c4ccccc4)NC2CCC3NCc2cc(OC(F)(F)F)ccc2OC2CC2)[nH][nH]1", "properties": {"plogp": {"source": -4.75, "target": 0.21, "change": 4.96}, "qed": {"source": 0.36, "target": 0.64, "change": 0.28}, "drd2": {"source": 0.19, "target": 0.4, "change": 0.21}, "bbbp": {"source": 0.82, "target": 0.96, "c... | drd2+plogp+qed | O=c1nc(C2CC3(c4ccccc4)NC2CCC3NCc2cc(OC(F)(F)F)ccc2OC2CC2)[nH][nH]1 | FC(F)(F)Oc1ccc(OC2CC2)c(CNC2CCC3CCC2(c2ccccc2)N3)c1 | {
"plogp": {
"source": -4.75,
"target": 0.21,
"change": 4.96
},
"qed": {
"source": 0.36,
"target": 0.64,
"change": 0.28
},
"drd2": {
"source": 0.19,
"target": 0.4,
"change": 0.21
},
"bbbp": {
"source": 0.82,
"target": 0.96,
"change": 0.14
},
"mutagenicit... | 1 | train | seen | FC(F)(F)Oc1ccc(OC2CC2)c(CNC2CCC3CCC2(c2ccccc2)N3)c1 | drd2+plogp+qed |
mumoinstruct:train:2306a76f32de5654 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cccc([N+](=O)[O-])c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cccc([N+](=O)[O-])c1", "properties": {"plogp": {"source": 1.09, "target": 2.12, "change": 1.03}, "qed": {"source": 0.27, "target": 0.44, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.44, "target": 0.... | drd2+plogp+qed | COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cccc([N+](=O)[O-])c1 | COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": 1.09,
"target": 2.12,
"change": 1.03
},
"qed": {
"source": 0.27,
"target": 0.44,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.44,
"target": 0.52,
"change": 0.08
},
"mutagenicit... | 4 | train | seen | COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1ccc(Cl)c(Cl)c1 | drd2+plogp+qed |
mumoinstruct:train:5c8dcdb850e6b90e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23Cc4nc5c([N+](=O)[O-])cccc5cc4CC2(O)C1Cc1ccc(O)cc13 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> COc1cccc2cc3c(nc12)CC12CCN(C)C(Cc4ccc(O)cc41)C2(O)C3 </SMILES> | {"source_smiles": "CN1CCC23Cc4nc5c([N+](=O)[O-])cccc5cc4CC2(O)C1Cc1ccc(O)cc13", "properties": {"plogp": {"source": -8.49, "target": -1.27, "change": 7.22}, "qed": {"source": 0.47, "target": 0.66, "change": 0.19}, "drd2": {"source": 0.2, "target": 0.72, "change": 0.52}, "bbbp": {"source": 0.94, "target": 0.95, "change":... | drd2+plogp+qed | CN1CCC23Cc4nc5c([N+](=O)[O-])cccc5cc4CC2(O)C1Cc1ccc(O)cc13 | COc1cccc2cc3c(nc12)CC12CCN(C)C(Cc4ccc(O)cc41)C2(O)C3 | {
"plogp": {
"source": -8.49,
"target": -1.27,
"change": 7.22
},
"qed": {
"source": 0.47,
"target": 0.66,
"change": 0.19
},
"drd2": {
"source": 0.2,
"target": 0.72,
"change": 0.52
},
"bbbp": {
"source": 0.94,
"target": 0.95,
"change": 0.01
},
"mutagenici... | 4 | train | seen | COc1cccc2cc3c(nc12)CC12CCN(C)C(Cc4ccc(O)cc41)C2(O)C3 | drd2+plogp+qed |
mumoinstruct:train:c81b4eda1937c1c3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CCN1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "CC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1", "properties": {"plogp": {"source": -3.25, "target": -2.24, "change": 1.01}, "qed": {"source": 0.63, "target": 0.76, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.6, "change": 0.58}, "bbbp": {"source": 0.77, "target": 0.95, "change": 0.18... | drd2+plogp+qed | CC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1 | CCN1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -3.25,
"target": -2.24,
"change": 1.01
},
"qed": {
"source": 0.63,
"target": 0.76,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.6,
"change": 0.58
},
"bbbp": {
"source": 0.77,
"target": 0.95,
"change": 0.18
},
"mutagenici... | 5 | train | seen | CCN1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:f269bc467c751bfd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]nc2c3c(cccc13)N=C(CN1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)N2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> O=c1[nH]nc2c3c(cccc13)N=C(CN1CCC(c3ccccc3)CC1)N2 </SMILES> | {"source_smiles": "O=c1[nH]nc2c3c(cccc13)N=C(CN1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)N2", "properties": {"plogp": {"source": -21.22, "target": -19.97, "change": 1.25}, "qed": {"source": 0.63, "target": 0.75, "change": 0.12}, "drd2": {"source": 0.17, "target": 0.84, "change": 0.67}, "bbbp": {"source": 0.74, "target": 0.98, "cha... | drd2+plogp+qed | O=c1[nH]nc2c3c(cccc13)N=C(CN1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)N2 | O=c1[nH]nc2c3c(cccc13)N=C(CN1CCC(c3ccccc3)CC1)N2 | {
"plogp": {
"source": -21.22,
"target": -19.97,
"change": 1.25
},
"qed": {
"source": 0.63,
"target": 0.75,
"change": 0.12
},
"drd2": {
"source": 0.17,
"target": 0.84,
"change": 0.67
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagen... | 5 | train | seen | O=c1[nH]nc2c3c(cccc13)N=C(CN1CCC(c3ccccc3)CC1)N2 | drd2+plogp+qed |
mumoinstruct:train:b3715ad72ebb4447 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NS(=O)(=O)CC12CC3CC(CC(O)(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(NS(=O)(=O)CC12CC3CC(CC(O)(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": -6.41, "target": 2.56, "change": 8.97}, "qed": {"source": 0.33, "target": 0.52, "change": 0.19}, "drd2": {"source": 0.11, "target": 0.51, "change": 0.4}, "bbbp": {"source": 0.78, "ta... | drd2+plogp+qed | O=C(NS(=O)(=O)CC12CC3CC(CC(O)(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | {
"plogp": {
"source": -6.41,
"target": 2.56,
"change": 8.97
},
"qed": {
"source": 0.33,
"target": 0.52,
"change": 0.19
},
"drd2": {
"source": 0.11,
"target": 0.51,
"change": 0.4
},
"bbbp": {
"source": 0.78,
"target": 0.83,
"change": 0.05
},
"mutagenicit... | 4 | train | seen | CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:7b7b656ff5f9c88f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(CC1COC1)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.7, "target": 2.21, "change": 6.91}, "qed": {"source": 0.48, "target": 0.7, "change": 0.22}, "drd2": {"source": 0.04, "target": 0.69, "change": 0.65}, "bbbp": {"source": 0.94, "target": 0.98, "change"... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | O=C(CC1COC1)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | {
"plogp": {
"source": -4.7,
"target": 2.21,
"change": 6.91
},
"qed": {
"source": 0.48,
"target": 0.7,
"change": 0.22
},
"drd2": {
"source": 0.04,
"target": 0.69,
"change": 0.65
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenicity... | 1 | train | seen | O=C(CC1COC1)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:8778f307580fef8c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(C=C2CN3C4CCC3C(C(=O)OC)C2C4)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(-c2cc(F)cc(F)c2)cc1 </SMILES> | {"source_smiles": "COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(C=C2CN3C4CCC3C(C(=O)OC)C2C4)cc1", "properties": {"plogp": {"source": -6.23, "target": -0.46, "change": 5.77}, "qed": {"source": 0.6, "target": 0.71, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.43, "change": 0.4}, "bbbp": {"source": 0.87, "target": 0.98, "chang... | drd2+plogp+qed | COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(C=C2CN3C4CCC3C(C(=O)OC)C2C4)cc1 | COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(-c2cc(F)cc(F)c2)cc1 | {
"plogp": {
"source": -6.23,
"target": -0.46,
"change": 5.77
},
"qed": {
"source": 0.6,
"target": 0.71,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.43,
"change": 0.4
},
"bbbp": {
"source": 0.87,
"target": 0.98,
"change": 0.11
},
"mutagenicit... | 1 | train | seen | COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(-c2cc(F)cc(F)c2)cc1 | drd2+plogp+qed |
mumoinstruct:train:b144e07f61cd6bf3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C=C(N2CC2)C(=O)c2ccccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> Cc1cccc(N2CCN(C3=CC(=O)c4ccccc4C3=O)CC2)c1 </SMILES> | {"source_smiles": "O=C1C=C(N2CC2)C(=O)c2ccccc21", "properties": {"plogp": {"source": 0.41, "target": 1.64, "change": 1.23}, "qed": {"source": 0.64, "target": 0.85, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.21, "change": 0.21}, "bbbp": {"source": 0.94, "target": 0.97, "change": 0.03}, "mutagenicity": {"source... | drd2+plogp+qed | O=C1C=C(N2CC2)C(=O)c2ccccc21 | Cc1cccc(N2CCN(C3=CC(=O)c4ccccc4C3=O)CC2)c1 | {
"plogp": {
"source": 0.41,
"target": 1.64,
"change": 1.23
},
"qed": {
"source": 0.64,
"target": 0.85,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0.21,
"change": 0.21
},
"bbbp": {
"source": 0.94,
"target": 0.97,
"change": 0.03
},
"mutagenicity":... | 5 | train | seen | Cc1cccc(N2CCN(C3=CC(=O)c4ccccc4C3=O)CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:5b9532e23a3b6eea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.71, "target": -20.36, "change": 1.35}, "qed": {"source": 0.13, "target": 0.72, "change": 0.59}, "drd2": {"source": 0.04, "target": 0.32, "change": 0.28}, "bbbp": {"source": 0.48, "target": 0.9, "change... | drd2+plogp+qed | N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.71,
"target": -20.36,
"change": 1.35
},
"qed": {
"source": 0.13,
"target": 0.72,
"change": 0.59
},
"drd2": {
"source": 0.04,
"target": 0.32,
"change": 0.28
},
"bbbp": {
"source": 0.48,
"target": 0.9,
"change": 0.42
},
"mutageni... | 5 | train | seen | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:39d7934603f5a390 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=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 (pe... | <SMILES> CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC12CC3CC(CC(CS(=O)(=O)NC(=O)c4ccc(N5CCN(Cc6ccccc6-c6ccc(Cl)cc6)CC5)cc4)(C3)C1)C2", "properties": {"plogp": {"source": -6.46, "target": 2.39, "change": 8.85}, "qed": {"source": 0.3, "target": 0.57, "change": 0.27}, "drd2": {"source": 0.05, "target": 0.42, "change": 0.37}, "bbbp": {"source": 0.8... | drd2+plogp+qed | CC(=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": -6.46,
"target": 2.39,
"change": 8.85
},
"qed": {
"source": 0.3,
"target": 0.57,
"change": 0.27
},
"drd2": {
"source": 0.05,
"target": 0.42,
"change": 0.37
},
"bbbp": {
"source": 0.81,
"target": 0.86,
"change": 0.05
},
"mutagenicit... | 1 | train | seen | CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:ed10b8cece452b80 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 </SMILES> | {"source_smiles": "O=C(O)COCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.37, "target": -19.66, "change": 1.71}, "qed": {"source": 0.47, "target": 0.6, "change": 0.13}, "drd2": {"source": 0.09, "target": 0.48, "change": 0.39}, "bbbp": {"source": 0.65, "target": 0.9, "change":... | drd2+plogp+qed | O=C(O)COCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | {
"plogp": {
"source": -21.37,
"target": -19.66,
"change": 1.71
},
"qed": {
"source": 0.47,
"target": 0.6,
"change": 0.13
},
"drd2": {
"source": 0.09,
"target": 0.48,
"change": 0.39
},
"bbbp": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"mutagenic... | 1 | train | seen | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | drd2+plogp+qed |
mumoinstruct:train:1fdece8a33c83c33 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> COc1cnccc1C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.4, "target": -20.25, "change": 1.15}, "qed": {"source": 0.29, "target": 0.61, "change": 0.32}, "drd2": {"source": 0.02, "target": 0.72, "change": 0.7}, "bbbp": {"source": 0.62, "target": 0.76, ... | drd2+plogp+qed | CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | COc1cnccc1C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.4,
"target": -20.25,
"change": 1.15
},
"qed": {
"source": 0.29,
"target": 0.61,
"change": 0.32
},
"drd2": {
"source": 0.02,
"target": 0.72,
"change": 0.7
},
"bbbp": {
"source": 0.62,
"target": 0.76,
"change": 0.14
},
"mutagenic... | 1 | train | seen | COc1cnccc1C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:f93aae55e700beba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=CNC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.7, "target": 1.98, "change": 6.68}, "qed": {"source": 0.48, "target": 0.79, "change": 0.31}, "drd2": {"source": 0.04, "target": 0.96, "change": 0.92}, "bbbp": {"source": 0.94, "target": 0.99, "change... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | O=CNC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | {
"plogp": {
"source": -4.7,
"target": 1.98,
"change": 6.68
},
"qed": {
"source": 0.48,
"target": 0.79,
"change": 0.31
},
"drd2": {
"source": 0.04,
"target": 0.96,
"change": 0.92
},
"bbbp": {
"source": 0.94,
"target": 0.99,
"change": 0.05
},
"mutagenicit... | 5 | train | seen | O=CNC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:68c12c51636893f6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1", "properties": {"plogp": {"source": -0.32, "target": 1.15, "change": 1.47}, "qed": {"source": 0.6, "target": 0.77, "change": 0.17}, "drd2": {"source": 0.15, "target": 0.51, "change": 0.36}, "bbbp": {"source": 0.72, "target": 0.88, "change": 0.16}, "m... | drd2+plogp+qed | CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 | CCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 | {
"plogp": {
"source": -0.32,
"target": 1.15,
"change": 1.47
},
"qed": {
"source": 0.6,
"target": 0.77,
"change": 0.17
},
"drd2": {
"source": 0.15,
"target": 0.51,
"change": 0.36
},
"bbbp": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"mutagenicit... | 0 | train | seen | CCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 | drd2+plogp+qed |
mumoinstruct:train:1036c5ddd1330ddf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4nn(CN6CCOCC6)c(=S)o4)C(C2)N(C)CCC315 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccccc4)C(C2)N(C)CCC315 </SMILES> | {"source_smiles": "COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4nn(CN6CCOCC6)c(=S)o4)C(C2)N(C)CCC315", "properties": {"plogp": {"source": -28.21, "target": -26.8, "change": 1.41}, "qed": {"source": 0.42, "target": 0.71, "change": 0.29}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.94, "target": 0.9... | drd2+plogp+qed | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4nn(CN6CCOCC6)c(=S)o4)C(C2)N(C)CCC315 | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccccc4)C(C2)N(C)CCC315 | {
"plogp": {
"source": -28.21,
"target": -26.8,
"change": 1.41
},
"qed": {
"source": 0.42,
"target": 0.71,
"change": 0.29
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.94,
"target": 0.99,
"change": 0.05
},
"mutageni... | 5 | train | seen | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccccc4)C(C2)N(C)CCC315 | drd2+plogp+qed |
mumoinstruct:train:2a483f67faac8290 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penal... | <SMILES> C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.89, "change": 8.92}, "qed": {"source": 0.26, "target": 0.81, "change": 0.55}, "drd2": {"source": 0.04, "target": 0.85, "change": 0.81}, "bbbp": {"source": 0.... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -28.81,
"target": -19.89,
"change": 8.92
},
"qed": {
"source": 0.26,
"target": 0.81,
"change": 0.55
},
"drd2": {
"source": 0.04,
"target": 0.85,
"change": 0.81
},
"bbbp": {
"source": 0.57,
"target": 0.98,
"change": 0.41
},
"mutagen... | 1 | train | seen | C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:557f3106ea826c46 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC(Cc1ccc(N2CC3(CNC3)C2)cc1F)NC(=O)C1NC2CCC1C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "N#CC(Cc1ccc(N2CC3(CNC3)C2)cc1F)NC(=O)C1NC2CCC1C2", "properties": {"plogp": {"source": -3.79, "target": -1.89, "change": 1.9}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.06, "target": 0.68, "change": 0.62}, "bbbp": {"source": 0.89, "target": 0.98, "change": 0.09}, "mu... | drd2+plogp+qed | N#CC(Cc1ccc(N2CC3(CNC3)C2)cc1F)NC(=O)C1NC2CCC1C2 | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -3.79,
"target": -1.89,
"change": 1.9
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0.06,
"target": 0.68,
"change": 0.62
},
"bbbp": {
"source": 0.89,
"target": 0.98,
"change": 0.09
},
"mutagenicit... | 1 | train | seen | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:10710f7dd52da916 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(OCC(O)CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "COc1ccc(OCC(O)CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 1.95, "target": 3.34, "change": 1.39}, "qed": {"source": 0.33, "target": 0.46, "change": 0.13}, "drd2": {"source": 0.2, "target": 0.73, "change": 0.53}, "bbbp": {"source": 0.53, "target": 0.97, "change": 0.44... | drd2+plogp+qed | COc1ccc(OCC(O)CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 1.95,
"target": 3.34,
"change": 1.39
},
"qed": {
"source": 0.33,
"target": 0.46,
"change": 0.13
},
"drd2": {
"source": 0.2,
"target": 0.73,
"change": 0.53
},
"bbbp": {
"source": 0.53,
"target": 0.97,
"change": 0.44
},
"mutagenicity... | 2 | train | seen | Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 | drd2+plogp+qed |
mumoinstruct:train:e5d4d212f5330ff0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ncsc1C(=O)NC1CCN(CC(N)=O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> Cc1ncsc1C(=O)NC1CCN(Cc2ccc(C#N)cc2)CC1 </SMILES> | {"source_smiles": "Cc1ncsc1C(=O)NC1CCN(CC(N)=O)CC1", "properties": {"plogp": {"source": -0.58, "target": 1.31, "change": 1.89}, "qed": {"source": 0.82, "target": 0.93, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.52, "change": 0.49}, "bbbp": {"source": 0.94, "target": 0.86, "change": -0.08}, "mutagenicity": {"... | drd2+plogp+qed | Cc1ncsc1C(=O)NC1CCN(CC(N)=O)CC1 | Cc1ncsc1C(=O)NC1CCN(Cc2ccc(C#N)cc2)CC1 | {
"plogp": {
"source": -0.58,
"target": 1.31,
"change": 1.89
},
"qed": {
"source": 0.82,
"target": 0.93,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.52,
"change": 0.49
},
"bbbp": {
"source": 0.94,
"target": 0.86,
"change": -0.08
},
"mutagenic... | 2 | train | seen | Cc1ncsc1C(=O)NC1CCN(Cc2ccc(C#N)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:ba56b8b5fc573ef3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC(C)NCC5C)c4)ccc3F)c2)CCN1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCNC(C)C4)c3)c2)c1 </SMILES> | {"source_smiles": "CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC(C)NCC5C)c4)ccc3F)c2)CCN1", "properties": {"plogp": {"source": 0.87, "target": 1.88, "change": 1.01}, "qed": {"source": 0.39, "target": 0.51, "change": 0.12}, "drd2": {"source": 0.12, "target": 0.33, "change": 0.21}, "bbbp": {"source": 0.73, "target": 0.89, "cha... | drd2+plogp+qed | CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC(C)NCC5C)c4)ccc3F)c2)CCN1 | CC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCNC(C)C4)c3)c2)c1 | {
"plogp": {
"source": 0.87,
"target": 1.88,
"change": 1.01
},
"qed": {
"source": 0.39,
"target": 0.51,
"change": 0.12
},
"drd2": {
"source": 0.12,
"target": 0.33,
"change": 0.21
},
"bbbp": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"mutagenicit... | 2 | train | seen | CC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCNC(C)C4)c3)c2)c1 | drd2+plogp+qed |
mumoinstruct:train:f64fe0a7618ca791 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(CC)(C(=O)NC1CC2CC(c3cccc(O)c3)(C1)C(C)CN2CCCc1ccccc1)c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> CC1CN(CCCc2ccccc2)C2CC(N)CC1(c1cccc(O)c1)C2 </SMILES> | {"source_smiles": "CCC(CC)(C(=O)NC1CC2CC(c3cccc(O)c3)(C1)C(C)CN2CCCc1ccccc1)c1ccccc1", "properties": {"plogp": {"source": -5.64, "target": -0.28, "change": 5.36}, "qed": {"source": 0.29, "target": 0.84, "change": 0.55}, "drd2": {"source": 0.08, "target": 0.95, "change": 0.87}, "bbbp": {"source": 0.86, "target": 0.98, "... | drd2+plogp+qed | CCC(CC)(C(=O)NC1CC2CC(c3cccc(O)c3)(C1)C(C)CN2CCCc1ccccc1)c1ccccc1 | CC1CN(CCCc2ccccc2)C2CC(N)CC1(c1cccc(O)c1)C2 | {
"plogp": {
"source": -5.64,
"target": -0.28,
"change": 5.36
},
"qed": {
"source": 0.29,
"target": 0.84,
"change": 0.55
},
"drd2": {
"source": 0.08,
"target": 0.95,
"change": 0.87
},
"bbbp": {
"source": 0.86,
"target": 0.98,
"change": 0.12
},
"mutagenic... | 5 | train | seen | CC1CN(CCCc2ccccc2)C2CC(N)CC1(c1cccc(O)c1)C2 | drd2+plogp+qed |
mumoinstruct:train:25c77c5b80a91b24 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CC(NC(=O)C1(c2ccccc2)CC1CN1CCC2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCN=C(N)N </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) ... | <SMILES> CC1C2Cc3ccc(O)cc3C1(C)CCN2CC1CC1(C(=O)O)c1ccccc1 </SMILES> | {"source_smiles": "CC(C)CC(NC(=O)C1(c2ccccc2)CC1CN1CCC2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCN=C(N)N", "properties": {"plogp": {"source": -1.91, "target": -0.76, "change": 1.15}, "qed": {"source": 0.14, "target": 0.83, "change": 0.69}, "drd2": {"source": 0.02, "target": 0.7, "change": 0.68}, "bbbp": {"source": 0.6, "target": 0... | drd2+plogp+qed | CC(C)CC(NC(=O)C1(c2ccccc2)CC1CN1CCC2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCN=C(N)N | CC1C2Cc3ccc(O)cc3C1(C)CCN2CC1CC1(C(=O)O)c1ccccc1 | {
"plogp": {
"source": -1.91,
"target": -0.76,
"change": 1.15
},
"qed": {
"source": 0.14,
"target": 0.83,
"change": 0.69
},
"drd2": {
"source": 0.02,
"target": 0.7,
"change": 0.68
},
"bbbp": {
"source": 0.6,
"target": 0.93,
"change": 0.33
},
"mutagenicit... | 0 | train | seen | CC1C2Cc3ccc(O)cc3C1(C)CCN2CC1CC1(C(=O)O)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:05039e83fbda1aac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CC(=NO)C2=NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> C=C1CCC2C3CCc4cc(O)ccc4C3CCC12C </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1CC(=NO)C2=NO", "properties": {"plogp": {"source": -0.45, "target": 1.08, "change": 1.53}, "qed": {"source": 0.51, "target": 0.67, "change": 0.16}, "drd2": {"source": 0.05, "target": 0.37, "change": 0.32}, "bbbp": {"source": 0.73, "target": 0.73, "change": 0.0}, "mutagenicity"... | drd2+plogp+qed | CC12CCC3c4ccc(O)cc4CCC3C1CC(=NO)C2=NO | C=C1CCC2C3CCc4cc(O)ccc4C3CCC12C | {
"plogp": {
"source": -0.45,
"target": 1.08,
"change": 1.53
},
"qed": {
"source": 0.51,
"target": 0.67,
"change": 0.16
},
"drd2": {
"source": 0.05,
"target": 0.37,
"change": 0.32
},
"bbbp": {
"source": 0.73,
"target": 0.73,
"change": 0
},
"mutagenicity"... | 5 | train | seen | C=C1CCC2C3CCc4cc(O)ccc4C3CCC12C | 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> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 </SMILES> | {"source_smiles": "CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.4, "target": -19.51, "change": 1.89}, "qed": {"source": 0.29, "target": 0.67, "change": 0.38}, "drd2": {"source": 0.02, "target": 0.67, "change": 0.65}, "bbbp": {"source": 0.62, "target": 0.82,... | drd2+plogp+qed | CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | {
"plogp": {
"source": -21.4,
"target": -19.51,
"change": 1.89
},
"qed": {
"source": 0.29,
"target": 0.67,
"change": 0.38
},
"drd2": {
"source": 0.02,
"target": 0.67,
"change": 0.65
},
"bbbp": {
"source": 0.62,
"target": 0.82,
"change": 0.2
},
"mutagenic... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:cd9d9c47a91b6575 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1OC(OC(=O)N2CC(N3CCN(c4ncccn4)CC3)CC2C(=O)N2CCC(F)(F)C2)C(O)C(O)C1O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> NC(=O)N1CC(N2CCN(c3ncccn3)CC2)CC1C(=O)N1CCC(F)(F)C1 </SMILES> | {"source_smiles": "O=C(O)C1OC(OC(=O)N2CC(N3CCN(c4ncccn4)CC3)CC2C(=O)N2CCC(F)(F)C2)C(O)C(O)C1O", "properties": {"plogp": {"source": -4.85, "target": -2.23, "change": 2.62}, "qed": {"source": 0.3, "target": 0.75, "change": 0.45}, "drd2": {"source": 0.04, "target": 0.4, "change": 0.36}, "bbbp": {"source": 0.46, "target": ... | drd2+plogp+qed | O=C(O)C1OC(OC(=O)N2CC(N3CCN(c4ncccn4)CC3)CC2C(=O)N2CCC(F)(F)C2)C(O)C(O)C1O | NC(=O)N1CC(N2CCN(c3ncccn3)CC2)CC1C(=O)N1CCC(F)(F)C1 | {
"plogp": {
"source": -4.85,
"target": -2.23,
"change": 2.62
},
"qed": {
"source": 0.3,
"target": 0.75,
"change": 0.45
},
"drd2": {
"source": 0.04,
"target": 0.4,
"change": 0.36
},
"bbbp": {
"source": 0.46,
"target": 0.92,
"change": 0.46
},
"mutagenicit... | 4 | train | seen | NC(=O)N1CC(N2CCN(c3ncccn3)CC2)CC1C(=O)N1CCC(F)(F)C1 | drd2+plogp+qed |
mumoinstruct:train:9fef2cfd5e16f4aa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> OCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "Cn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O", "properties": {"plogp": {"source": 0.47, "target": 1.7, "change": 1.23}, "qed": {"source": 0.46, "target": 0.7, "change": 0.24}, "drd2": {"source": 0.07, "target": 0.65, "change": 0.58}, "bbbp": {"source": 0.94, "target": 0.94, "change": 0.0}, "mut... | drd2+plogp+qed | Cn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O | OCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 0.47,
"target": 1.7,
"change": 1.23
},
"qed": {
"source": 0.46,
"target": 0.7,
"change": 0.24
},
"drd2": {
"source": 0.07,
"target": 0.65,
"change": 0.58
},
"bbbp": {
"source": 0.94,
"target": 0.94,
"change": 0
},
"mutagenicity": {... | 0 | train | seen | OCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:f9600fd0e952560d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(Cc1cc2ccccc2cn1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.5, "change": 2.1}, "qed": {"source": 0.34, "target": 0.49, "change": 0.15}, "drd2": {"source": 0.06, "target": 0.62, "change": 0.56}, "bbbp": {"source": 0.52, "target": 0.83, "chang... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(Cc1cc2ccccc2cn1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -19.5,
"change": 2.1
},
"qed": {
"source": 0.34,
"target": 0.49,
"change": 0.15
},
"drd2": {
"source": 0.06,
"target": 0.62,
"change": 0.56
},
"bbbp": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"mutagenici... | 4 | train | seen | O=C(Cc1cc2ccccc2cn1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:2954f171db85dfbd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=C(N)NCCC(=O)NC1CC2CC(c3cccc(O)c3)(C1)C(C)CN2CCCc1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CC1CN(CCCc2ccccc2)C2CC(N)CC1(c1cccc(O)c1)C2 </SMILES> | {"source_smiles": "C=C(N)NCCC(=O)NC1CC2CC(c3cccc(O)c3)(C1)C(C)CN2CCCc1ccccc1", "properties": {"plogp": {"source": -7.84, "target": -0.28, "change": 7.56}, "qed": {"source": 0.42, "target": 0.84, "change": 0.42}, "drd2": {"source": 0.29, "target": 0.95, "change": 0.66}, "bbbp": {"source": 0.86, "target": 0.98, "change":... | drd2+plogp+qed | C=C(N)NCCC(=O)NC1CC2CC(c3cccc(O)c3)(C1)C(C)CN2CCCc1ccccc1 | CC1CN(CCCc2ccccc2)C2CC(N)CC1(c1cccc(O)c1)C2 | {
"plogp": {
"source": -7.84,
"target": -0.28,
"change": 7.56
},
"qed": {
"source": 0.42,
"target": 0.84,
"change": 0.42
},
"drd2": {
"source": 0.29,
"target": 0.95,
"change": 0.66
},
"bbbp": {
"source": 0.86,
"target": 0.98,
"change": 0.12
},
"mutagenic... | 0 | train | seen | CC1CN(CCCc2ccccc2)C2CC(N)CC1(c1cccc(O)c1)C2 | drd2+plogp+qed |
mumoinstruct:train:330fafe3134e21f8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(NC(=O)NC)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3cccnc3)CC2)C1 </SMILES> | {"source_smiles": "CCC(NC(=O)NC)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1", "properties": {"plogp": {"source": 0.23, "target": 1.62, "change": 1.39}, "qed": {"source": 0.42, "target": 0.55, "change": 0.13}, "drd2": {"source": 0.15, "target": 0.39, "change": 0.24}, "bbbp": {"source": 0.93, "target": 0.93, "chan... | drd2+plogp+qed | CCC(NC(=O)NC)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3cccnc3)CC2)C1 | {
"plogp": {
"source": 0.23,
"target": 1.62,
"change": 1.39
},
"qed": {
"source": 0.42,
"target": 0.55,
"change": 0.13
},
"drd2": {
"source": 0.15,
"target": 0.39,
"change": 0.24
},
"bbbp": {
"source": 0.93,
"target": 0.93,
"change": 0
},
"mutagenicity":... | 0 | train | seen | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3cccnc3)CC2)C1 | drd2+plogp+qed |
mumoinstruct:train:56bb6b171bd5a5bc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1C(NCCOCCOCCNCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> C#CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1C(NCCOCCOCCNCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -26.88, "target": -21.25, "change": 5.63}, "qed": {"source": 0.26, "target": 0.67, "change": 0.41}, "drd2": {"source": 0.08, "target": 0.35, "change": 0.27}, "bbbp": {"source": 0.75, "target": 0.79, "... | drd2+plogp+qed | Oc1ccc2c3c1OC1C(NCCOCCOCCNCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314 | C#CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -26.88,
"target": -21.25,
"change": 5.63
},
"qed": {
"source": 0.26,
"target": 0.67,
"change": 0.41
},
"drd2": {
"source": 0.08,
"target": 0.35,
"change": 0.27
},
"bbbp": {
"source": 0.75,
"target": 0.79,
"change": 0.04
},
"mutagen... | 5 | train | seen | C#CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:e3ea006aa5e62da9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(CC(O)c2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> OC(CN1CCN(c2ccccc2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "CN1CCN(CC(O)c2ccccc2)CC1", "properties": {"plogp": {"source": 0.17, "target": 1.37, "change": 1.2}, "qed": {"source": 0.82, "target": 0.93, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.37, "change": 0.36}, "bbbp": {"source": 0.85, "target": 0.97, "change": 0.12}, "mutagenicity": {"source": 0... | drd2+plogp+qed | CN1CCN(CC(O)c2ccccc2)CC1 | OC(CN1CCN(c2ccccc2)CC1)c1ccccc1 | {
"plogp": {
"source": 0.17,
"target": 1.37,
"change": 1.2
},
"qed": {
"source": 0.82,
"target": 0.93,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.37,
"change": 0.36
},
"bbbp": {
"source": 0.85,
"target": 0.97,
"change": 0.12
},
"mutagenicity... | 1 | train | seen | OC(CN1CCN(c2ccccc2)CC1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:42387b021e912c4c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1(NC(=O)C2CC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C(O6)C2=O)CCC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> O=C1C(Cc2ccccc2)CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "COC(=O)C1(NC(=O)C2CC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C(O6)C2=O)CCC1", "properties": {"plogp": {"source": -21.44, "target": -19.57, "change": 1.87}, "qed": {"source": 0.41, "target": 0.78, "change": 0.37}, "drd2": {"source": 0.02, "target": 0.53, "change": 0.51}, "bbbp": {"source": 0.77, "target": 0.9... | drd2+plogp+qed | COC(=O)C1(NC(=O)C2CC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C(O6)C2=O)CCC1 | O=C1C(Cc2ccccc2)CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.44,
"target": -19.57,
"change": 1.87
},
"qed": {
"source": 0.41,
"target": 0.78,
"change": 0.37
},
"drd2": {
"source": 0.02,
"target": 0.53,
"change": 0.51
},
"bbbp": {
"source": 0.77,
"target": 0.96,
"change": 0.19
},
"mutagen... | 0 | train | seen | O=C1C(Cc2ccccc2)CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:8d0e7a70eea97fb1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)CCC3C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OS(=O)(=O)O)CCC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)CCC3C1C5", "properties": {"plogp": {"source": -29.84, "target": -27.86, "change": 1.98}, "qed": {"source": 0.39, "target": 0.76, "change": 0.37}, "drd2": {"source": 0.04, "target": 0.3, "change": 0.26}, "bbbp": {"source": 0.48, "target": 0.96, "change... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)CCC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(OS(=O)(=O)O)CCC3C1C5 | {
"plogp": {
"source": -29.84,
"target": -27.86,
"change": 1.98
},
"qed": {
"source": 0.39,
"target": 0.76,
"change": 0.37
},
"drd2": {
"source": 0.04,
"target": 0.3,
"change": 0.26
},
"bbbp": {
"source": 0.48,
"target": 0.96,
"change": 0.48
},
"mutageni... | 2 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(OS(=O)(=O)O)CCC3C1C5 | drd2+plogp+qed |
mumoinstruct:train:39b521ad3b095aa6 | 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> Cc1ccc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cn1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 1.21, "change": 1.07}, "qed": {"source": 0.59, "target": 0.73, "change": 0.14}, "drd2": {"source": 0.3, "target": 0.99, "change": 0.69}, "bbbp": {"source": 0.68, "target": 0.89, "change": ... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | Cc1ccc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cn1 | {
"plogp": {
"source": 0.14,
"target": 1.21,
"change": 1.07
},
"qed": {
"source": 0.59,
"target": 0.73,
"change": 0.14
},
"drd2": {
"source": 0.3,
"target": 0.99,
"change": 0.69
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenicity... | 1 | train | seen | Cc1ccc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cn1 | drd2+plogp+qed |
mumoinstruct:train:be882c852b27a3b2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc[n+]([O-])cc2[nH]1)C(F)(F)F </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(F)ccc2[nH]1)C(F)(F)F </SMILES> | {"source_smiles": "COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc[n+]([O-])cc2[nH]1)C(F)(F)F", "properties": {"plogp": {"source": 0.67, "target": 2.26, "change": 1.59}, "qed": {"source": 0.35, "target": 0.5, "change": 0.15}, "drd2": {"source": 0.12, "target": 0.4, "change": 0.28}, "bbbp": {"source": 0.79, "target": 0.85, "change":... | drd2+plogp+qed | COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc[n+]([O-])cc2[nH]1)C(F)(F)F | COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(F)ccc2[nH]1)C(F)(F)F | {
"plogp": {
"source": 0.67,
"target": 2.26,
"change": 1.59
},
"qed": {
"source": 0.35,
"target": 0.5,
"change": 0.15
},
"drd2": {
"source": 0.12,
"target": 0.4,
"change": 0.28
},
"bbbp": {
"source": 0.79,
"target": 0.85,
"change": 0.06
},
"mutagenicity"... | 2 | train | seen | COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(F)ccc2[nH]1)C(F)(F)F | drd2+plogp+qed |
mumoinstruct:train:e4e9ff9634f161ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> Cc1cc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)ccn1 </SMILES> | {"source_smiles": "O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.68, "target": -19.98, "change": 1.7}, "qed": {"source": 0.52, "target": 0.65, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.61, "change": 0.58}, "bbbp": {"source": 0.76, "target": 0.79, "c... | drd2+plogp+qed | O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | Cc1cc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)ccn1 | {
"plogp": {
"source": -21.68,
"target": -19.98,
"change": 1.7
},
"qed": {
"source": 0.52,
"target": 0.65,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.61,
"change": 0.58
},
"bbbp": {
"source": 0.76,
"target": 0.79,
"change": 0.03
},
"mutageni... | 5 | train | seen | Cc1cc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)ccn1 | drd2+plogp+qed |
mumoinstruct:train:808df9e54ddcf563 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)cc1[N+](=O)[O-] </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> Cc1ccc2c(OCCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cccc2n1 </SMILES> | {"source_smiles": "COc1ccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)cc1[N+](=O)[O-]", "properties": {"plogp": {"source": 1.98, "target": 3.13, "change": 1.15}, "qed": {"source": 0.39, "target": 0.55, "change": 0.16}, "drd2": {"source": 0.04, "target": 0.9, "change": 0.86}, "bbbp": {"source": 0.95, "target": 0.97, "change": 0.02... | drd2+plogp+qed | COc1ccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)cc1[N+](=O)[O-] | Cc1ccc2c(OCCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cccc2n1 | {
"plogp": {
"source": 1.98,
"target": 3.13,
"change": 1.15
},
"qed": {
"source": 0.39,
"target": 0.55,
"change": 0.16
},
"drd2": {
"source": 0.04,
"target": 0.9,
"change": 0.86
},
"bbbp": {
"source": 0.95,
"target": 0.97,
"change": 0.02
},
"mutagenicity... | 5 | train | seen | Cc1ccc2c(OCCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cccc2n1 | drd2+plogp+qed |
mumoinstruct:train:392e8a779bfccf1e | 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> Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)s1 </SMILES> | {"source_smiles": "O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1", "properties": {"plogp": {"source": -4.65, "target": 0.47, "change": 5.12}, "qed": {"source": 0.45, "target": 0.57, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.59, "target": 0.79, "change": 0... | drd2+plogp+qed | O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1 | Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)s1 | {
"plogp": {
"source": -4.65,
"target": 0.47,
"change": 5.12
},
"qed": {
"source": 0.45,
"target": 0.57,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.59,
"target": 0.79,
"change": 0.2
},
"mutagenicit... | 5 | train | seen | Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)s1 | drd2+plogp+qed |
mumoinstruct:train:501dd6c8ddb3a542 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 </SMILES> | {"source_smiles": "CCOC(=O)C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -20.73, "target": -19.66, "change": 1.07}, "qed": {"source": 0.43, "target": 0.6, "change": 0.17}, "drd2": {"source": 0.04, "target": 0.48, "change": 0.44}, "bbbp": {"source": 0.8, "target": 0.9, "change"... | drd2+plogp+qed | CCOC(=O)C=CC(=O)NC1CCC2(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": 0.43,
"target": 0.6,
"change": 0.17
},
"drd2": {
"source": 0.04,
"target": 0.48,
"change": 0.44
},
"bbbp": {
"source": 0.8,
"target": 0.9,
"change": 0.1
},
"mutagenicit... | 5 | train | seen | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | drd2+plogp+qed |
mumoinstruct:train:a4b16c9c54e307a1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC[N+](=O)[O-])N1CCN(c2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> O=C(CN1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC[N+](=O)[O-])N1CCN(c2ccccc2)CC1", "properties": {"plogp": {"source": 0.33, "target": 1.48, "change": 1.15}, "qed": {"source": 0.6, "target": 0.83, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.36, "change": 0.36}, "bbbp": {"source": 0.98, "target": 0.98, "change": 0.0}, "mutagenicity": {... | drd2+plogp+qed | O=C(CC[N+](=O)[O-])N1CCN(c2ccccc2)CC1 | O=C(CN1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1 | {
"plogp": {
"source": 0.33,
"target": 1.48,
"change": 1.15
},
"qed": {
"source": 0.6,
"target": 0.83,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0.36,
"change": 0.36
},
"bbbp": {
"source": 0.98,
"target": 0.98,
"change": 0
},
"mutagenicity": {
... | 5 | train | seen | O=C(CN1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:0e8e40a62aa19dfd | 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> Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4c(c(-c5ccccc5)cn4Cc4ccccc4)CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.6, "target": -19.04, "change": 5.56}, "qed": {"source": 0.35, "target": 0.66, "change": 0.31}, "drd2": {"source": 0.43, "target": 0.95, "change": 0.52}, "bbbp": {"source": 0.91, "target": 0.... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4c(c(-c5ccccc5)cn4Cc4ccccc4)CC4(O)C(C2)N(CC2CC2)CCC314 | Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -24.6,
"target": -19.04,
"change": 5.56
},
"qed": {
"source": 0.35,
"target": 0.66,
"change": 0.31
},
"drd2": {
"source": 0.43,
"target": 0.95,
"change": 0.52
},
"bbbp": {
"source": 0.91,
"target": 0.98,
"change": 0.07
},
"mutageni... | 0 | train | seen | Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
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