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:f6133118137776d6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cc2ccc1CCc1ccc(cc1)CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cc2ccc1CCc1ccc(cc1)CC2", "properties": {"plogp": {"source": -19.77, "target": 2.64, "change": 22.41}, "qed": {"source": 0.42, "target": 0.78, "change": 0.36}, "drd2": {"source": 0.29, "target": 1.0, "change": 0.71}, "bbbp": {"source": 0.9, "target": 0.96, "change": ... | drd2+plogp+qed | O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cc2ccc1CCc1ccc(cc1)CC2 | O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1 | {
"plogp": {
"source": -19.77,
"target": 2.64,
"change": 22.41
},
"qed": {
"source": 0.42,
"target": 0.78,
"change": 0.36
},
"drd2": {
"source": 0.29,
"target": 1,
"change": 0.71
},
"bbbp": {
"source": 0.9,
"target": 0.96,
"change": 0.06
},
"mutagenicity... | 2 | train | seen | O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:3ae0a5c72cc9b7a8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(OCC2CCCN2)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> Clc1ccc(Oc2ccc(OCC3CCCN3)cc2)cc1 </SMILES> | {"source_smiles": "c1ccc(OCC2CCCN2)cc1", "properties": {"plogp": {"source": 0.64, "target": 2.29, "change": 1.65}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.53, "change": 0.52}, "bbbp": {"source": 0.96, "target": 0.73, "change": -0.23}, "mutagenicity": {"source": 0.34... | drd2+plogp+qed | c1ccc(OCC2CCCN2)cc1 | Clc1ccc(Oc2ccc(OCC3CCCN3)cc2)cc1 | {
"plogp": {
"source": 0.64,
"target": 2.29,
"change": 1.65
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.53,
"change": 0.52
},
"bbbp": {
"source": 0.96,
"target": 0.73,
"change": -0.23
},
"mutagenici... | 5 | train | seen | Clc1ccc(Oc2ccc(OCC3CCCN3)cc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:544c91ca89e1135e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(C(=O)c2cccc3c(NCCN=[N+]=[N-])c4ccccc4nc23)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CN1CCN(C(=O)c2cccc3c(NCCc4c[nH]c5ccccc45)c4ccccc4nc23)CC1 </SMILES> | {"source_smiles": "CN1CCN(C(=O)c2cccc3c(NCCN=[N+]=[N-])c4ccccc4nc23)CC1", "properties": {"plogp": {"source": 1.46, "target": 2.65, "change": 1.19}, "qed": {"source": 0.24, "target": 0.36, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.27, "change": 0.25}, "bbbp": {"source": 0.93, "target": 0.88, "change": -0.05}... | drd2+plogp+qed | CN1CCN(C(=O)c2cccc3c(NCCN=[N+]=[N-])c4ccccc4nc23)CC1 | CN1CCN(C(=O)c2cccc3c(NCCc4c[nH]c5ccccc45)c4ccccc4nc23)CC1 | {
"plogp": {
"source": 1.46,
"target": 2.65,
"change": 1.19
},
"qed": {
"source": 0.24,
"target": 0.36,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.27,
"change": 0.25
},
"bbbp": {
"source": 0.93,
"target": 0.88,
"change": -0.05
},
"mutagenici... | 1 | train | seen | CN1CCN(C(=O)c2cccc3c(NCCc4c[nH]c5ccccc45)c4ccccc4nc23)CC1 | drd2+plogp+qed |
mumoinstruct:train:bb9bb93ee981cc70 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.0, "target": 1.43, "change": 1.43}, "qed": {"source": 0.41, "target": 0.53, "change": 0.12}, "drd2": {"source": 0.1, "target": 0.57, "change": 0.47}, "bbbp": {"source": 0.51, "target": 0.81, ... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0,
"target": 1.43,
"change": 1.43
},
"qed": {
"source": 0.41,
"target": 0.53,
"change": 0.12
},
"drd2": {
"source": 0.1,
"target": 0.57,
"change": 0.47
},
"bbbp": {
"source": 0.51,
"target": 0.81,
"change": 0.3
},
"mutagenicity": {... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:c2e672987f1c6593 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(COc1ccc(F)cc1)CN1CCN(CC(O)COc2ccc(F)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> OC(COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "OC(COc1ccc(F)cc1)CN1CCN(CC(O)COc2ccc(F)cc2)CC1", "properties": {"plogp": {"source": -0.01, "target": 1.8, "change": 1.81}, "qed": {"source": 0.61, "target": 0.75, "change": 0.14}, "drd2": {"source": 0.04, "target": 0.39, "change": 0.35}, "bbbp": {"source": 0.72, "target": 0.91, "change": 0.19}, "muta... | drd2+plogp+qed | OC(COc1ccc(F)cc1)CN1CCN(CC(O)COc2ccc(F)cc2)CC1 | OC(COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 | {
"plogp": {
"source": -0.01,
"target": 1.8,
"change": 1.81
},
"qed": {
"source": 0.61,
"target": 0.75,
"change": 0.14
},
"drd2": {
"source": 0.04,
"target": 0.39,
"change": 0.35
},
"bbbp": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"mutagenicit... | 4 | train | seen | OC(COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 | 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> Cc1ccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 2.41, "change": 2.21}, "qed": {"source": 0.42, "target": 0.92, "change": 0.5}, "drd2": {"source": 0.01, "target": 0.43, "change": 0.42}, "bbbp": {"source": 0.92, "target": 0.96, "change": 0.04}, "mutagenicity": {"so... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | Cc1ccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1 | {
"plogp": {
"source": 0.2,
"target": 2.41,
"change": 2.21
},
"qed": {
"source": 0.42,
"target": 0.92,
"change": 0.5
},
"drd2": {
"source": 0.01,
"target": 0.43,
"change": 0.42
},
"bbbp": {
"source": 0.92,
"target": 0.96,
"change": 0.04
},
"mutagenicity"... | 1 | train | seen | Cc1ccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:40c5e74d00faaf24 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1OC(CO)C(O)C(O)C1O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> O=C(CN(CCCl)CCCl)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "O=C(CC1OC(CO)C(O)C(O)C1O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -23.42, "target": -20.43, "change": 2.99}, "qed": {"source": 0.23, "target": 0.43, "change": 0.2}, "drd2": {"source": 0.03, "target": 0.29, "change": 0.26}, "bbbp": {"source": 0.32, "target": 0.8... | drd2+plogp+qed | O=C(CC1OC(CO)C(O)C(O)C1O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(CN(CCCl)CCCl)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -23.42,
"target": -20.43,
"change": 2.99
},
"qed": {
"source": 0.23,
"target": 0.43,
"change": 0.2
},
"drd2": {
"source": 0.03,
"target": 0.29,
"change": 0.26
},
"bbbp": {
"source": 0.32,
"target": 0.84,
"change": 0.52
},
"mutageni... | 2 | train | seen | O=C(CN(CCCl)CCCl)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:722ff7ec9f45cec5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1n(-c2ccc(F)cc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> Cc1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 </SMILES> | {"source_smiles": "O=c1n(-c2ccc(F)cc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1", "properties": {"plogp": {"source": -0.82, "target": 0.48, "change": 1.3}, "qed": {"source": 0.33, "target": 0.46, "change": 0.13}, "drd2": {"source": 0.13, "target": 0.61, "change": 0.48}, "bbbp": {"source": 0.61, "target": 0.68, "chan... | drd2+plogp+qed | O=c1n(-c2ccc(F)cc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 | Cc1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | {
"plogp": {
"source": -0.82,
"target": 0.48,
"change": 1.3
},
"qed": {
"source": 0.33,
"target": 0.46,
"change": 0.13
},
"drd2": {
"source": 0.13,
"target": 0.61,
"change": 0.48
},
"bbbp": {
"source": 0.61,
"target": 0.68,
"change": 0.07
},
"mutagenicit... | 4 | train | seen | Cc1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:2335bcdc1f634d96 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)CC1NC(C(=O)NCCC(C)(O)CO)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)CC1 </SMILES> | {"source_smiles": "CC(C)(C)CC1NC(C(=O)NCCC(C)(O)CO)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12", "properties": {"plogp": {"source": -0.72, "target": 0.29, "change": 1.01}, "qed": {"source": 0.35, "target": 0.49, "change": 0.14}, "drd2": {"source": 0.04, "target": 0.29, "change": 0.25}, "bbbp": {"source": 0.57, "target": 0.9... | drd2+plogp+qed | CC(C)(C)CC1NC(C(=O)NCCC(C)(O)CO)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 | CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)CC1 | {
"plogp": {
"source": -0.72,
"target": 0.29,
"change": 1.01
},
"qed": {
"source": 0.35,
"target": 0.49,
"change": 0.14
},
"drd2": {
"source": 0.04,
"target": 0.29,
"change": 0.25
},
"bbbp": {
"source": 0.57,
"target": 0.91,
"change": 0.34
},
"mutagenici... | 1 | train | seen | CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)CC1 | drd2+plogp+qed |
mumoinstruct:train:bc286c8b2844e850 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -1.59, "target": -0.01, "change": 1.58}, "qed": {"source": 0.65, "target": 0.85, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.65, "change": 0.63}, "bbbp": {"source": 0.62, "target": 0.91, "change": 0.29}, "mutage... | drd2+plogp+qed | CCc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -1.59,
"target": -0.01,
"change": 1.58
},
"qed": {
"source": 0.65,
"target": 0.85,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.65,
"change": 0.63
},
"bbbp": {
"source": 0.62,
"target": 0.91,
"change": 0.29
},
"mutagenici... | 5 | train | seen | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:5d5a61757e15523c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penal... | <SMILES> CCC(=O)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.12, "change": 9.69}, "qed": {"source": 0.26, "target": 0.4, "change": 0.14}, "drd2": {"source": 0.04, "target": 0.36, "change": 0.32}, "bbbp": {"source": 0.5... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | CCC(=O)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.12,
"change": 9.69
},
"qed": {
"source": 0.26,
"target": 0.4,
"change": 0.14
},
"drd2": {
"source": 0.04,
"target": 0.36,
"change": 0.32
},
"bbbp": {
"source": 0.57,
"target": 0.86,
"change": 0.29
},
"mutageni... | 0 | train | seen | CCC(=O)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:da77ec372a05c0ad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]c2ccc(OCC(O)CN3CCN(c4ccc(Cl)cc4)CC3)cc2[nH]1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> COc1cccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)c1 </SMILES> | {"source_smiles": "O=c1[nH]c2ccc(OCC(O)CN3CCN(c4ccc(Cl)cc4)CC3)cc2[nH]1", "properties": {"plogp": {"source": 0.34, "target": 1.34, "change": 1.0}, "qed": {"source": 0.59, "target": 0.8, "change": 0.21}, "drd2": {"source": 0.15, "target": 0.39, "change": 0.24}, "bbbp": {"source": 0.37, "target": 0.89, "change": 0.52}, "... | drd2+plogp+qed | O=c1[nH]c2ccc(OCC(O)CN3CCN(c4ccc(Cl)cc4)CC3)cc2[nH]1 | COc1cccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)c1 | {
"plogp": {
"source": 0.34,
"target": 1.34,
"change": 1
},
"qed": {
"source": 0.59,
"target": 0.8,
"change": 0.21
},
"drd2": {
"source": 0.15,
"target": 0.39,
"change": 0.24
},
"bbbp": {
"source": 0.37,
"target": 0.89,
"change": 0.52
},
"mutagenicity": ... | 0 | train | seen | COc1cccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)c1 | 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)c1cccc(O)c1 </SMILES> | {"source_smiles": "CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.4, "target": -19.87, "change": 1.53}, "qed": {"source": 0.29, "target": 0.56, "change": 0.27}, "drd2": {"source": 0.02, "target": 0.74, "change": 0.72}, "bbbp": {"source": 0.62, "target": 0.72,... | 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)c1cccc(O)c1 | {
"plogp": {
"source": -21.4,
"target": -19.87,
"change": 1.53
},
"qed": {
"source": 0.29,
"target": 0.56,
"change": 0.27
},
"drd2": {
"source": 0.02,
"target": 0.74,
"change": 0.72
},
"bbbp": {
"source": 0.62,
"target": 0.72,
"change": 0.1
},
"mutagenic... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccc(O)c1 | drd2+plogp+qed |
mumoinstruct:train:a8f5cfcccdec2fd2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CON=C(C)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> COc1ccc2c(c1)CN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)C2 </SMILES> | {"source_smiles": "CON=C(C)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)CC2", "properties": {"plogp": {"source": -0.83, "target": 2.68, "change": 3.51}, "qed": {"source": 0.31, "target": 0.64, "change": 0.33}, "drd2": {"source": 0.31, "target": 0.53, "change": 0.22}, "bbbp": {"source": 0.92, "target": 0.96, "change"... | drd2+plogp+qed | CON=C(C)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)CC2 | COc1ccc2c(c1)CN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)C2 | {
"plogp": {
"source": -0.83,
"target": 2.68,
"change": 3.51
},
"qed": {
"source": 0.31,
"target": 0.64,
"change": 0.33
},
"drd2": {
"source": 0.31,
"target": 0.53,
"change": 0.22
},
"bbbp": {
"source": 0.92,
"target": 0.96,
"change": 0.04
},
"mutagenici... | 4 | train | seen | COc1ccc2c(c1)CN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)C2 | drd2+plogp+qed |
mumoinstruct:train:863b286c1ba7bc49 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)NN)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCCc1nnc(NC(=O)c2cn(CC)c3cc(N4CCN(C)CC4)c(F)cc3c2=O)s1 </SMILES> | {"source_smiles": "CCn1cc(C(=O)NN)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21", "properties": {"plogp": {"source": -0.46, "target": 1.04, "change": 1.5}, "qed": {"source": 0.48, "target": 0.61, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.26, "change": 0.23}, "bbbp": {"source": 0.8, "target": 0.55, "change": -0.25}, "mutag... | drd2+plogp+qed | CCn1cc(C(=O)NN)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | CCCc1nnc(NC(=O)c2cn(CC)c3cc(N4CCN(C)CC4)c(F)cc3c2=O)s1 | {
"plogp": {
"source": -0.46,
"target": 1.04,
"change": 1.5
},
"qed": {
"source": 0.48,
"target": 0.61,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.26,
"change": 0.23
},
"bbbp": {
"source": 0.8,
"target": 0.55,
"change": -0.25
},
"mutagenicit... | 5 | train | seen | CCCc1nnc(NC(=O)c2cn(CC)c3cc(N4CCN(C)CC4)c(F)cc3c2=O)s1 | drd2+plogp+qed |
mumoinstruct:train:cf6659d3ebd6891d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C(O)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "O=C(C(O)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.68, "target": 0.04, "change": 1.72}, "qed": {"source": 0.63, "target": 0.78, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.55, "change": 0.53}, "bbbp": {"source": 0.58, "target": 0.97, "change": 0... | drd2+plogp+qed | O=C(C(O)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -1.68,
"target": 0.04,
"change": 1.72
},
"qed": {
"source": 0.63,
"target": 0.78,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.55,
"change": 0.53
},
"bbbp": {
"source": 0.58,
"target": 0.97,
"change": 0.39
},
"mutagenici... | 1 | train | seen | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | drd2+plogp+qed |
mumoinstruct:train:37945d0bbb9e9380 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.33, "target": 1.15, "change": 1.48}, "qed": {"source": 0.18, "target": 0.57, "change": 0.39}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.15, "target": 0.84, "c... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 1.15,
"change": 1.48
},
"qed": {
"source": 0.18,
"target": 0.57,
"change": 0.39
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.15,
"target": 0.84,
"change": 0.69
},
"mutagenici... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:c51c1f33af7529ee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C)CC2OC)c(C)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2OC)c(C)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1", "properties": {"plogp": {"source": 0.49, "target": 1.72, "change": 1.23}, "qed": {"source": 0.38, "target": 0.51, "change": 0.13}, "drd2": {"source": 0.07, "target": 0.38, "change": 0.31}, "bbbp": {"source": 0.7, "target":... | drd2+plogp+qed | COc1cc(C(=O)NC2CCN(C)CC2OC)c(C)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | {
"plogp": {
"source": 0.49,
"target": 1.72,
"change": 1.23
},
"qed": {
"source": 0.38,
"target": 0.51,
"change": 0.13
},
"drd2": {
"source": 0.07,
"target": 0.38,
"change": 0.31
},
"bbbp": {
"source": 0.7,
"target": 0.69,
"change": -0.01
},
"mutagenicit... | 4 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | drd2+plogp+qed |
mumoinstruct:train:0eed2871e0a58ec8 | 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> CN1CC2CCC(C1)N2c1ccc(CC(C#N)NC(=O)C2NC3CCC2C3)c(F)c1 </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": -3.19, "change": 2.01}, "qed": {"source": 0.56, "target": 0.77, "change": 0.21}, "drd2": {"source": 0.05, "target": 0.26, "change": 0.21}, "bbbp": {"source": 0.88, "target": 0.95... | drd2+plogp+qed | CN1CCCN(S(=O)(=O)c2ccc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc2)CC1 | CN1CC2CCC(C1)N2c1ccc(CC(C#N)NC(=O)C2NC3CCC2C3)c(F)c1 | {
"plogp": {
"source": -5.2,
"target": -3.19,
"change": 2.01
},
"qed": {
"source": 0.56,
"target": 0.77,
"change": 0.21
},
"drd2": {
"source": 0.05,
"target": 0.26,
"change": 0.21
},
"bbbp": {
"source": 0.88,
"target": 0.95,
"change": 0.07
},
"mutagenici... | 2 | train | seen | CN1CC2CCC(C1)N2c1ccc(CC(C#N)NC(=O)C2NC3CCC2C3)c(F)c1 | drd2+plogp+qed |
mumoinstruct:train:d9c353c54ca531c9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=C1CC2(CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)OC1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "C=C1CC2(CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)OC1=O", "properties": {"plogp": {"source": -21.02, "target": -19.89, "change": 1.13}, "qed": {"source": 0.58, "target": 0.81, "change": 0.23}, "drd2": {"source": 0.23, "target": 0.85, "change": 0.62}, "bbbp": {"source": 0.96, "target": 0.98, "change": ... | drd2+plogp+qed | C=C1CC2(CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)OC1=O | C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.02,
"target": -19.89,
"change": 1.13
},
"qed": {
"source": 0.58,
"target": 0.81,
"change": 0.23
},
"drd2": {
"source": 0.23,
"target": 0.85,
"change": 0.62
},
"bbbp": {
"source": 0.96,
"target": 0.98,
"change": 0.02
},
"mutagen... | 4 | train | seen | C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | 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> CC(C)(C)C(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.7, "target": 3.05, "change": 7.75}, "qed": {"source": 0.48, "target": 0.69, "change": 0.21}, "drd2": {"source": 0.04, "target": 0.87, "change": 0.83}, "bbbp": {"source": 0.94, "target": 0.98, "change... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | CC(C)(C)C(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | {
"plogp": {
"source": -4.7,
"target": 3.05,
"change": 7.75
},
"qed": {
"source": 0.48,
"target": 0.69,
"change": 0.21
},
"drd2": {
"source": 0.04,
"target": 0.87,
"change": 0.83
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenicit... | 1 | train | seen | CC(C)(C)C(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:f79be5266fc6f8d3 | 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> Fc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1 </SMILES> | {"source_smiles": "c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1", "properties": {"plogp": {"source": -10.07, "target": 1.95, "change": 12.02}, "qed": {"source": 0.5, "target": 0.81, "change": 0.31}, "drd2": {"source": 0.05, "target": 0.69, "change": 0.64}, "bbbp": {"source": 0.83, "target": 0.99, "change": 0.16}, ... | drd2+plogp+qed | c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1 | Fc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1 | {
"plogp": {
"source": -10.07,
"target": 1.95,
"change": 12.02
},
"qed": {
"source": 0.5,
"target": 0.81,
"change": 0.31
},
"drd2": {
"source": 0.05,
"target": 0.69,
"change": 0.64
},
"bbbp": {
"source": 0.83,
"target": 0.99,
"change": 0.16
},
"mutagenic... | 0 | train | seen | Fc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:d908f53f09741c8a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCn4c(COC)nnc4C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCn4c(COC)nnc4C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.17, "target": 1.48, "change": 1.31}, "qed": {"source": 0.4, "target": 0.51, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.4, "change": 0.39}, "bbbp": {"source": 0.67, "target": 0.72, "change... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCn4c(COC)nnc4C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.17,
"target": 1.48,
"change": 1.31
},
"qed": {
"source": 0.4,
"target": 0.51,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.4,
"change": 0.39
},
"bbbp": {
"source": 0.67,
"target": 0.72,
"change": 0.05
},
"mutagenicity"... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:a3483e75a914860b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.63, "change": 1.32}, "qed": {"source": 0.35, "target": 0.74, "change": 0.39}, "drd2": {"source": 0.02, "target": 0.43, "change": 0.41}, "bbbp": {"source": 0.56, "target": 0.9, "c... | drd2+plogp+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.95,
"target": -20.63,
"change": 1.32
},
"qed": {
"source": 0.35,
"target": 0.74,
"change": 0.39
},
"drd2": {
"source": 0.02,
"target": 0.43,
"change": 0.41
},
"bbbp": {
"source": 0.56,
"target": 0.9,
"change": 0.34
},
"mutageni... | 0 | train | seen | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | 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> CCC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.7, "target": 2.75, "change": 7.45}, "qed": {"source": 0.48, "target": 0.76, "change": 0.28}, "drd2": {"source": 0.04, "target": 0.91, "change": 0.87}, "bbbp": {"source": 0.94, "target": 0.99, "change... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | CCC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | {
"plogp": {
"source": -4.7,
"target": 2.75,
"change": 7.45
},
"qed": {
"source": 0.48,
"target": 0.76,
"change": 0.28
},
"drd2": {
"source": 0.04,
"target": 0.91,
"change": 0.87
},
"bbbp": {
"source": 0.94,
"target": 0.99,
"change": 0.05
},
"mutagenicit... | 4 | train | seen | CCC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:73dacf498ce942bf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> O=C(Cc1ccc(Br)cc1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 2.65, "change": 2.45}, "qed": {"source": 0.42, "target": 0.85, "change": 0.43}, "drd2": {"source": 0.01, "target": 0.62, "change": 0.61}, "bbbp": {"source": 0.92, "target": 0.97, "change": 0.05}, "mutagenicity": {"s... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | O=C(Cc1ccc(Br)cc1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 2.65,
"change": 2.45
},
"qed": {
"source": 0.42,
"target": 0.85,
"change": 0.43
},
"drd2": {
"source": 0.01,
"target": 0.62,
"change": 0.61
},
"bbbp": {
"source": 0.92,
"target": 0.97,
"change": 0.05
},
"mutagenicity... | 4 | train | seen | O=C(Cc1ccc(Br)cc1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:9aaecc10de1a210a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(CN1C2CCC1C(c1cccs1)C(C(=O)OC)C2)OCC </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> COC(=O)C1CC2CCC(C1c1cccs1)N2Cc1ccccc1 </SMILES> | {"source_smiles": "CCOC(CN1C2CCC1C(c1cccs1)C(C(=O)OC)C2)OCC", "properties": {"plogp": {"source": -1.28, "target": -0.06, "change": 1.22}, "qed": {"source": 0.52, "target": 0.79, "change": 0.27}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenic... | drd2+plogp+qed | CCOC(CN1C2CCC1C(c1cccs1)C(C(=O)OC)C2)OCC | COC(=O)C1CC2CCC(C1c1cccs1)N2Cc1ccccc1 | {
"plogp": {
"source": -1.28,
"target": -0.06,
"change": 1.22
},
"qed": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity... | 2 | train | seen | COC(=O)C1CC2CCC(C1c1cccs1)N2Cc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:0e374fe20f831691 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1NC12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1NC12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -7.65, "target": 0.32, "change": 7.97}, "qed": {"source": 0.6, "target": 0.9, "change": 0.3}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.73, "target": 0.82, "change": ... | drd2+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1NC12CC3CC(CC(C3)C1)C2 | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -7.65,
"target": 0.32,
"change": 7.97
},
"qed": {
"source": 0.6,
"target": 0.9,
"change": 0.3
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.73,
"target": 0.82,
"change": 0.09
},
"mutagenicity"... | 0 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | drd2+plogp+qed |
mumoinstruct:train:c680b1b268e06210 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC[NH+](C)CC1C(O)c1c[nH+]ccc1N </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> C[NH+]1CCN(Cc2ccc(Cl)cc2)C(C(O)c2c[nH+]ccc2N)C1 </SMILES> | {"source_smiles": "CN1CC[NH+](C)CC1C(O)c1c[nH+]ccc1N", "properties": {"plogp": {"source": -6.68, "target": -3.89, "change": 2.79}, "qed": {"source": 0.56, "target": 0.74, "change": 0.18}, "drd2": {"source": 0.1, "target": 0.34, "change": 0.24}, "bbbp": {"source": 0.09, "target": 0.18, "change": 0.09}, "mutagenicity": {... | drd2+plogp+qed | CN1CC[NH+](C)CC1C(O)c1c[nH+]ccc1N | C[NH+]1CCN(Cc2ccc(Cl)cc2)C(C(O)c2c[nH+]ccc2N)C1 | {
"plogp": {
"source": -6.68,
"target": -3.89,
"change": 2.79
},
"qed": {
"source": 0.56,
"target": 0.74,
"change": 0.18
},
"drd2": {
"source": 0.1,
"target": 0.34,
"change": 0.24
},
"bbbp": {
"source": 0.09,
"target": 0.18,
"change": 0.09
},
"mutagenici... | 0 | train | seen | C[NH+]1CCN(Cc2ccc(Cl)cc2)C(C(O)c2c[nH+]ccc2N)C1 | drd2+plogp+qed |
mumoinstruct:train:27e1f9277d1d5de1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(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
Yo... | <SMILES> CC(C)(C)N1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "CCC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1", "properties": {"plogp": {"source": -2.99, "target": -1.89, "change": 1.1}, "qed": {"source": 0.59, "target": 0.76, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.31, "change": 0.29}, "bbbp": {"source": 0.75, "target": 0.95, "change": 0.2... | drd2+plogp+qed | CCC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1 | CC(C)(C)N1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -2.99,
"target": -1.89,
"change": 1.1
},
"qed": {
"source": 0.59,
"target": 0.76,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.31,
"change": 0.29
},
"bbbp": {
"source": 0.75,
"target": 0.95,
"change": 0.2
},
"mutagenicit... | 5 | train | seen | CC(C)(C)N1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:aba3d0e349cc5672 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC12CC(C(=O)OC)=C3Nc4cc(OC)c(O)cc4C34CCN(C(=O)C3OC31)C42 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CCC12CCCN3CCC4(C(=C(C(=O)OC)C1)Nc1cc(OC)c(O)cc14)C32 </SMILES> | {"source_smiles": "CCC12CC(C(=O)OC)=C3Nc4cc(OC)c(O)cc4C34CCN(C(=O)C3OC31)C42", "properties": {"plogp": {"source": -2.91, "target": -1.17, "change": 1.74}, "qed": {"source": 0.44, "target": 0.62, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.27, "change": 0.27}, "bbbp": {"source": 0.89, "target": 0.97, "change": ... | drd2+plogp+qed | CCC12CC(C(=O)OC)=C3Nc4cc(OC)c(O)cc4C34CCN(C(=O)C3OC31)C42 | CCC12CCCN3CCC4(C(=C(C(=O)OC)C1)Nc1cc(OC)c(O)cc14)C32 | {
"plogp": {
"source": -2.91,
"target": -1.17,
"change": 1.74
},
"qed": {
"source": 0.44,
"target": 0.62,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0.27,
"change": 0.27
},
"bbbp": {
"source": 0.89,
"target": 0.97,
"change": 0.08
},
"mutagenicity... | 1 | train | seen | CCC12CCCN3CCC4(C(=C(C(=O)OC)C1)Nc1cc(OC)c(O)cc14)C32 | drd2+plogp+qed |
mumoinstruct:train:33aaeaf987eba372 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(C(=O)COc2ccc(OCCNCC(O)COc3ccccc3)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES> | {"source_smiles": "CN1CCN(C(=O)COc2ccc(OCCNCC(O)COc3ccccc3)cc2)CC1", "properties": {"plogp": {"source": -0.11, "target": 0.95, "change": 1.06}, "qed": {"source": 0.48, "target": 0.66, "change": 0.18}, "drd2": {"source": 0.08, "target": 0.71, "change": 0.63}, "bbbp": {"source": 0.3, "target": 0.41, "change": 0.11}, "mut... | drd2+plogp+qed | CN1CCN(C(=O)COc2ccc(OCCNCC(O)COc3ccccc3)cc2)CC1 | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | {
"plogp": {
"source": -0.11,
"target": 0.95,
"change": 1.06
},
"qed": {
"source": 0.48,
"target": 0.66,
"change": 0.18
},
"drd2": {
"source": 0.08,
"target": 0.71,
"change": 0.63
},
"bbbp": {
"source": 0.3,
"target": 0.41,
"change": 0.11
},
"mutagenicit... | 2 | train | seen | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:b0dcc0009a05cfb6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CCCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1", "properties": {"plogp": {"source": 0.06, "target": 3.05, "change": 2.99}, "qed": {"source": 0.46, "target": 0.65, "change": 0.19}, "drd2": {"source": 0.42, "target": 0.99, "change": 0.57}, "bbbp": {"source": 0.7, "target... | drd2+plogp+qed | CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 | CCCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 | {
"plogp": {
"source": 0.06,
"target": 3.05,
"change": 2.99
},
"qed": {
"source": 0.46,
"target": 0.65,
"change": 0.19
},
"drd2": {
"source": 0.42,
"target": 0.99,
"change": 0.57
},
"bbbp": {
"source": 0.7,
"target": 0.97,
"change": 0.27
},
"mutagenicity... | 1 | train | seen | CCCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 | drd2+plogp+qed |
mumoinstruct:train:28e63d531a50e046 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1NC(=O)C2(CCC3(O)C4Cc5ccc(O)cc5C3(CCN4CC3CC3)C2)N1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C1c2ccccc2NC12CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3(O)C2 </SMILES> | {"source_smiles": "O=C1NC(=O)C2(CCC3(O)C4Cc5ccc(O)cc5C3(CCN4CC3CC3)C2)N1", "properties": {"plogp": {"source": -10.54, "target": -2.05, "change": 8.49}, "qed": {"source": 0.56, "target": 0.7, "change": 0.14}, "drd2": {"source": 0.16, "target": 0.89, "change": 0.73}, "bbbp": {"source": 0.94, "target": 0.98, "change": 0.0... | drd2+plogp+qed | O=C1NC(=O)C2(CCC3(O)C4Cc5ccc(O)cc5C3(CCN4CC3CC3)C2)N1 | O=C1c2ccccc2NC12CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3(O)C2 | {
"plogp": {
"source": -10.54,
"target": -2.05,
"change": 8.49
},
"qed": {
"source": 0.56,
"target": 0.7,
"change": 0.14
},
"drd2": {
"source": 0.16,
"target": 0.89,
"change": 0.73
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenic... | 2 | train | seen | O=C1c2ccccc2NC12CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3(O)C2 | drd2+plogp+qed |
mumoinstruct:train:21443eccd91a0bbb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2", "properties": {"plogp": {"source": -3.01, "target": -1.59, "change": 1.42}, "qed": {"source": 0.61, "target": 0.77, "change": 0.16}, "drd2": {"source": 0.46, "target": 0.7, "change": 0.24}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}, "m... | drd2+plogp+qed | N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2 | CCN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -3.01,
"target": -1.59,
"change": 1.42
},
"qed": {
"source": 0.61,
"target": 0.77,
"change": 0.16
},
"drd2": {
"source": 0.46,
"target": 0.7,
"change": 0.24
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenici... | 1 | train | seen | CCN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:f10053ea01609c37 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)C2 </SMILES> | {"source_smiles": "CS(=O)(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)CC2", "properties": {"plogp": {"source": -1.31, "target": 2.48, "change": 3.79}, "qed": {"source": 0.57, "target": 0.67, "change": 0.1}, "drd2": {"source": 0.31, "target": 0.53, "change": 0.22}, "bbbp": {"source": 0.96, "target": 0.95, "change... | drd2+plogp+qed | CS(=O)(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)CC2 | N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)C2 | {
"plogp": {
"source": -1.31,
"target": 2.48,
"change": 3.79
},
"qed": {
"source": 0.57,
"target": 0.67,
"change": 0.1
},
"drd2": {
"source": 0.31,
"target": 0.53,
"change": 0.22
},
"bbbp": {
"source": 0.96,
"target": 0.95,
"change": -0.01
},
"mutagenici... | 2 | train | seen | N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)C2 | drd2+plogp+qed |
mumoinstruct:train:7fdd5dd5cfceeeb0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C)c2c(c1O)C(N)C(C)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> Cc1ccccc1C1Cc2c(C)cc(C)c(O)c2C1N </SMILES> | {"source_smiles": "Cc1cc(C)c2c(c1O)C(N)C(C)C2", "properties": {"plogp": {"source": -0.65, "target": 0.72, "change": 1.37}, "qed": {"source": 0.66, "target": 0.83, "change": 0.17}, "drd2": {"source": 0.08, "target": 0.34, "change": 0.26}, "bbbp": {"source": 0.87, "target": 0.82, "change": -0.05}, "mutagenicity": {"sourc... | drd2+plogp+qed | Cc1cc(C)c2c(c1O)C(N)C(C)C2 | Cc1ccccc1C1Cc2c(C)cc(C)c(O)c2C1N | {
"plogp": {
"source": -0.65,
"target": 0.72,
"change": 1.37
},
"qed": {
"source": 0.66,
"target": 0.83,
"change": 0.17
},
"drd2": {
"source": 0.08,
"target": 0.34,
"change": 0.26
},
"bbbp": {
"source": 0.87,
"target": 0.82,
"change": -0.05
},
"mutagenic... | 5 | train | seen | Cc1ccccc1C1Cc2c(C)cc(C)c(O)c2C1N | drd2+plogp+qed |
mumoinstruct:train:3a8506b17ddf6e18 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CN=C(NCC2CCCc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)N1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 </SMILES> | {"source_smiles": "O=C1CN=C(NCC2CCCc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)N1", "properties": {"plogp": {"source": -0.28, "target": 0.97, "change": 1.25}, "qed": {"source": 0.82, "target": 0.95, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.48, "change": 0.47}, "bbbp": {"source": 0.69, "target": 0.93, "change": 0.24}, ... | drd2+plogp+qed | O=C1CN=C(NCC2CCCc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)N1 | NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 | {
"plogp": {
"source": -0.28,
"target": 0.97,
"change": 1.25
},
"qed": {
"source": 0.82,
"target": 0.95,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.48,
"change": 0.47
},
"bbbp": {
"source": 0.69,
"target": 0.93,
"change": 0.24
},
"mutagenici... | 1 | train | seen | NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 | drd2+plogp+qed |
mumoinstruct:train:0e8808daff4b02dd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1nnn(CCN2CCC(Nc3nc4cccnc4n3Cc3ccc(F)cc3)CC2)c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CN1CCC(Nc2nc3cccnc3n2Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "CCn1nnn(CCN2CCC(Nc3nc4cccnc4n3Cc3ccc(F)cc3)CC2)c1=O", "properties": {"plogp": {"source": 0.2, "target": 1.59, "change": 1.39}, "qed": {"source": 0.42, "target": 0.79, "change": 0.37}, "drd2": {"source": 0.05, "target": 0.6, "change": 0.55}, "bbbp": {"source": 0.93, "target": 0.99, "change": 0.06}, "m... | drd2+plogp+qed | CCn1nnn(CCN2CCC(Nc3nc4cccnc4n3Cc3ccc(F)cc3)CC2)c1=O | CN1CCC(Nc2nc3cccnc3n2Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 1.59,
"change": 1.39
},
"qed": {
"source": 0.42,
"target": 0.79,
"change": 0.37
},
"drd2": {
"source": 0.05,
"target": 0.6,
"change": 0.55
},
"bbbp": {
"source": 0.93,
"target": 0.99,
"change": 0.06
},
"mutagenicity"... | 1 | train | seen | CN1CCC(Nc2nc3cccnc3n2Cc2ccc(F)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:8ccc8c08e46a15e7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.83, "change": 1.12}, "qed": {"source": 0.35, "target": 0.75, "change": 0.4}, "drd2": {"source": 0.02, "target": 0.87, "change": 0.85}, "bbbp": {"source": 0.56, "target": 0.95, "c... | drd2+plogp+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.95,
"target": -20.83,
"change": 1.12
},
"qed": {
"source": 0.35,
"target": 0.75,
"change": 0.4
},
"drd2": {
"source": 0.02,
"target": 0.87,
"change": 0.85
},
"bbbp": {
"source": 0.56,
"target": 0.95,
"change": 0.39
},
"mutageni... | 1 | train | seen | NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:8e6bed984dbecfa5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "COCCNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC", "properties": {"plogp": {"source": 0.35, "target": 1.44, "change": 1.09}, "qed": {"source": 0.25, "target": 0.41, "change": 0.16}, "drd2": {"source": 0.06, "target": 0.34, "change": 0.28}, "bbbp": {"source": 0.49, "target": 0.78... | drd2+plogp+qed | COCCNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": 0.35,
"target": 1.44,
"change": 1.09
},
"qed": {
"source": 0.25,
"target": 0.41,
"change": 0.16
},
"drd2": {
"source": 0.06,
"target": 0.34,
"change": 0.28
},
"bbbp": {
"source": 0.49,
"target": 0.78,
"change": 0.29
},
"mutagenicit... | 0 | train | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | drd2+plogp+qed |
mumoinstruct:train:b9d2018055836ff6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(CC(=O)NCC(N)=O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> CC(CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2CCC1 </SMILES> | {"source_smiles": "CC(CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(CC(=O)NCC(N)=O)CC1", "properties": {"plogp": {"source": 0.7, "target": 3.01, "change": 2.31}, "qed": {"source": 0.48, "target": 0.62, "change": 0.14}, "drd2": {"source": 0.34, "target": 0.59, "change": 0.25}, "bbbp": {"source": 0.63, "target": 0.77, "ch... | drd2+plogp+qed | CC(CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(CC(=O)NCC(N)=O)CC1 | CC(CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2CCC1 | {
"plogp": {
"source": 0.7,
"target": 3.01,
"change": 2.31
},
"qed": {
"source": 0.48,
"target": 0.62,
"change": 0.14
},
"drd2": {
"source": 0.34,
"target": 0.59,
"change": 0.25
},
"bbbp": {
"source": 0.63,
"target": 0.77,
"change": 0.14
},
"mutagenicity... | 0 | train | seen | CC(CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2CCC1 | drd2+plogp+qed |
mumoinstruct:train:a1de97805ab6cc62 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NS(=O)(=O)CCC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(NS(=O)(=O)CCC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": -4.59, "target": 2.39, "change": 6.98}, "qed": {"source": 0.28, "target": 0.57, "change": 0.29}, "drd2": {"source": 0.06, "target": 0.42, "change": 0.36}, "bbbp": {"source": 0.87, "tar... | drd2+plogp+qed | O=C(NS(=O)(=O)CCC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | {
"plogp": {
"source": -4.59,
"target": 2.39,
"change": 6.98
},
"qed": {
"source": 0.28,
"target": 0.57,
"change": 0.29
},
"drd2": {
"source": 0.06,
"target": 0.42,
"change": 0.36
},
"bbbp": {
"source": 0.87,
"target": 0.86,
"change": -0.01
},
"mutagenic... | 2 | train | seen | CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:3a4d4827c1f56879 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C=Cc1ccc(CNCCc2c[nH]c3ccccc23)cc1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CCc1ccc(CNCCc2c[nH]c3ccccc23)cc1 </SMILES> | {"source_smiles": "O=C(C=Cc1ccc(CNCCc2c[nH]c3ccccc23)cc1)NO", "properties": {"plogp": {"source": 1.63, "target": 2.8, "change": 1.17}, "qed": {"source": 0.23, "target": 0.65, "change": 0.42}, "drd2": {"source": 0.05, "target": 0.4, "change": 0.35}, "bbbp": {"source": 0.94, "target": 0.96, "change": 0.02}, "mutagenicity... | drd2+plogp+qed | O=C(C=Cc1ccc(CNCCc2c[nH]c3ccccc23)cc1)NO | CCc1ccc(CNCCc2c[nH]c3ccccc23)cc1 | {
"plogp": {
"source": 1.63,
"target": 2.8,
"change": 1.17
},
"qed": {
"source": 0.23,
"target": 0.65,
"change": 0.42
},
"drd2": {
"source": 0.05,
"target": 0.4,
"change": 0.35
},
"bbbp": {
"source": 0.94,
"target": 0.96,
"change": 0.02
},
"mutagenicity"... | 2 | train | seen | CCc1ccc(CNCCc2c[nH]c3ccccc23)cc1 | drd2+plogp+qed |
mumoinstruct:train:5623ababccda5d6d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NNC(=O)C1=NOC(c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> c1ccc(CN2CCN(c3ccc(C4CC(c5ccncc5)=NO4)cc3)CC2)cc1 </SMILES> | {"source_smiles": "NNC(=O)C1=NOC(c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C1", "properties": {"plogp": {"source": 0.03, "target": 1.88, "change": 1.85}, "qed": {"source": 0.47, "target": 0.64, "change": 0.17}, "drd2": {"source": 0.2, "target": 0.54, "change": 0.34}, "bbbp": {"source": 0.89, "target": 0.94, "change": 0.05}, "mutag... | drd2+plogp+qed | NNC(=O)C1=NOC(c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C1 | c1ccc(CN2CCN(c3ccc(C4CC(c5ccncc5)=NO4)cc3)CC2)cc1 | {
"plogp": {
"source": 0.03,
"target": 1.88,
"change": 1.85
},
"qed": {
"source": 0.47,
"target": 0.64,
"change": 0.17
},
"drd2": {
"source": 0.2,
"target": 0.54,
"change": 0.34
},
"bbbp": {
"source": 0.89,
"target": 0.94,
"change": 0.05
},
"mutagenicity... | 4 | train | seen | c1ccc(CN2CCN(c3ccc(C4CC(c5ccncc5)=NO4)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:9e991b25159eb969 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient ... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -25.95, "change": 3.23}, "qed": {"source": 0.16, "target": 0.58, "change": 0.42}, "drd2": {"source": 0.03, "target": 1.0, "change": 0.97}, "bbbp": {"source... | drd2+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.18,
"target": -25.95,
"change": 3.23
},
"qed": {
"source": 0.16,
"target": 0.58,
"change": 0.42
},
"drd2": {
"source": 0.03,
"target": 1,
"change": 0.97
},
"bbbp": {
"source": 0.3,
"target": 0.97,
"change": 0.67
},
"mutagenicit... | 4 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:a4eac863d19bb3d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (pe... | <SMILES> Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -19.67, "change": 9.36}, "qed": {"source": 0.25, "target": 0.73, "change": 0.48}, "drd2": {"source": 0.03, "target": 0.87, "change": 0.84}, "bbbp": {"source":... | drd2+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.03,
"target": -19.67,
"change": 9.36
},
"qed": {
"source": 0.25,
"target": 0.73,
"change": 0.48
},
"drd2": {
"source": 0.03,
"target": 0.87,
"change": 0.84
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutagen... | 4 | train | seen | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:9faddb4aa386e518 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6C)C2O8)CCC3(O)C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CN1C(=O)CCC2=C1C1Oc3c(O)ccc4c3C13CCN(C)C(C4)C3(O)C2 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6C)C2O8)CCC3(O)C1C5", "properties": {"plogp": {"source": -29.19, "target": -21.13, "change": 8.06}, "qed": {"source": 0.37, "target": 0.72, "change": 0.35}, "drd2": {"source": 0.03, "target": 0.26, "change": 0.23}, "bbbp": {"source": 0.55, "t... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6C)C2O8)CCC3(O)C1C5 | CN1C(=O)CCC2=C1C1Oc3c(O)ccc4c3C13CCN(C)C(C4)C3(O)C2 | {
"plogp": {
"source": -29.19,
"target": -21.13,
"change": 8.06
},
"qed": {
"source": 0.37,
"target": 0.72,
"change": 0.35
},
"drd2": {
"source": 0.03,
"target": 0.26,
"change": 0.23
},
"bbbp": {
"source": 0.55,
"target": 0.95,
"change": 0.4
},
"mutageni... | 4 | train | seen | CN1C(=O)CCC2=C1C1Oc3c(O)ccc4c3C13CCN(C)C(C4)C3(O)C2 | drd2+plogp+qed |
mumoinstruct:train:913ac607e2a84323 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cc([N+](=O)[O-])cn2C)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cc([N+](=O)[O-])cn2C)CC1", "properties": {"plogp": {"source": -0.11, "target": 1.58, "change": 1.69}, "qed": {"source": 0.5, "target": 0.71, "change": 0.21}, "drd2": {"source": 0.02, "target": 0.64, "change": 0.62}, "bbbp": {"source": 0.19, "target": 0.27, "chan... | drd2+plogp+qed | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cc([N+](=O)[O-])cn2C)CC1 | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": -0.11,
"target": 1.58,
"change": 1.69
},
"qed": {
"source": 0.5,
"target": 0.71,
"change": 0.21
},
"drd2": {
"source": 0.02,
"target": 0.64,
"change": 0.62
},
"bbbp": {
"source": 0.19,
"target": 0.27,
"change": 0.08
},
"mutagenicit... | 2 | train | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(Cl)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:26d180697eb81fe5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccco5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.92, "target": 3.09, "change": 1.17}, "qed": {"source": 0.31, "target": 0.48, "change": 0.17}, "drd2": {"source": 0.26, "target": 0.78, "change": 0.52}, "bbbp": {"source": 0.55, "target"... | drd2+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccco5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.92,
"target": 3.09,
"change": 1.17
},
"qed": {
"source": 0.31,
"target": 0.48,
"change": 0.17
},
"drd2": {
"source": 0.26,
"target": 0.78,
"change": 0.52
},
"bbbp": {
"source": 0.55,
"target": 0.84,
"change": 0.29
},
"mutagenicit... | 4 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccco5)CC4)cccc3[nH]2)cc1 | drd2+plogp+qed |
mumoinstruct:train:e3291dc1be99fb8e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC(=O)O </SMILES> | {"source_smiles": "CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -6.74, "target": -0.8, "change": 5.94}, "qed": {"source": 0.63, "target": 0.9, "change": 0.27}, "drd2": {"source": 0.09, "target": 0.5, "change": 0.41}, "bbbp": {"source": 0.95, "target": 0.93, "change": -0.02... | drd2+plogp+qed | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2 | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC(=O)O | {
"plogp": {
"source": -6.74,
"target": -0.8,
"change": 5.94
},
"qed": {
"source": 0.63,
"target": 0.9,
"change": 0.27
},
"drd2": {
"source": 0.09,
"target": 0.5,
"change": 0.41
},
"bbbp": {
"source": 0.95,
"target": 0.93,
"change": -0.02
},
"mutagenicit... | 1 | train | seen | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC(=O)O | drd2+plogp+qed |
mumoinstruct:train:ad64c8ad7b7881ea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1n(-c2ccc(F)cc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> OC(CN1CCN(CCCOc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "O=c1n(-c2ccc(F)cc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1", "properties": {"plogp": {"source": -0.82, "target": 0.31, "change": 1.13}, "qed": {"source": 0.33, "target": 0.47, "change": 0.14}, "drd2": {"source": 0.13, "target": 0.46, "change": 0.33}, "bbbp": {"source": 0.61, "target": 0.77, "cha... | drd2+plogp+qed | O=c1n(-c2ccc(F)cc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 | OC(CN1CCN(CCCOc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": -0.82,
"target": 0.31,
"change": 1.13
},
"qed": {
"source": 0.33,
"target": 0.47,
"change": 0.14
},
"drd2": {
"source": 0.13,
"target": 0.46,
"change": 0.33
},
"bbbp": {
"source": 0.61,
"target": 0.77,
"change": 0.16
},
"mutagenici... | 5 | train | seen | OC(CN1CCN(CCCOc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F | drd2+plogp+qed |
mumoinstruct:train:00be79bc1ab4dd5a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4cccc(N=C=S)c4)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> Nc1ccccc1Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4cccc(N=C=S)c4)CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.83, "target": -18.36, "change": 6.47}, "qed": {"source": 0.24, "target": 0.34, "change": 0.1}, "drd2": {"source": 0.34, "target": 0.61, "change": 0.27}, "bbbp": {"source": 0.93, "target": ... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4cccc(N=C=S)c4)CC4(O)C(C2)N(CC2CC2)CCC314 | Nc1ccccc1Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -24.83,
"target": -18.36,
"change": 6.47
},
"qed": {
"source": 0.24,
"target": 0.34,
"change": 0.1
},
"drd2": {
"source": 0.34,
"target": 0.61,
"change": 0.27
},
"bbbp": {
"source": 0.93,
"target": 0.96,
"change": 0.03
},
"mutageni... | 0 | train | seen | Nc1ccccc1Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:02f4cce12283dc05 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)NC(=O)C12CCC1(O)C3Cc4ccc(O)cc4C1(CCN3CC1CC1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> O=C1CCC2(O)C3Cc4ccc(O)cc4C2(CCN3CC2CC2)C1 </SMILES> | {"source_smiles": "CN1C(=O)NC(=O)C12CCC1(O)C3Cc4ccc(O)cc4C1(CCN3CC1CC1)C2", "properties": {"plogp": {"source": -10.34, "target": -8.76, "change": 1.58}, "qed": {"source": 0.64, "target": 0.87, "change": 0.23}, "drd2": {"source": 0.12, "target": 0.77, "change": 0.65}, "bbbp": {"source": 0.96, "target": 0.98, "change": 0... | drd2+plogp+qed | CN1C(=O)NC(=O)C12CCC1(O)C3Cc4ccc(O)cc4C1(CCN3CC1CC1)C2 | O=C1CCC2(O)C3Cc4ccc(O)cc4C2(CCN3CC2CC2)C1 | {
"plogp": {
"source": -10.34,
"target": -8.76,
"change": 1.58
},
"qed": {
"source": 0.64,
"target": 0.87,
"change": 0.23
},
"drd2": {
"source": 0.12,
"target": 0.77,
"change": 0.65
},
"bbbp": {
"source": 0.96,
"target": 0.98,
"change": 0.02
},
"mutageni... | 0 | train | seen | O=C1CCC2(O)C3Cc4ccc(O)cc4C2(CCN3CC2CC2)C1 | drd2+plogp+qed |
mumoinstruct:train:16c8825fbd60791a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]CC(O)CN1CCN(c2ccccc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> OC(CN1CCN(c2ccccc2F)CC1)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "[NH3+]CC(O)CN1CCN(c2ccccc2F)CC1", "properties": {"plogp": {"source": -1.75, "target": 1.7, "change": 3.45}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.47, "change": 0.47}, "bbbp": {"source": 0.63, "target": 0.97, "change": 0.34}, "mutagenicity": {"sou... | drd2+plogp+qed | [NH3+]CC(O)CN1CCN(c2ccccc2F)CC1 | OC(CN1CCN(c2ccccc2F)CC1)c1ccc(Br)cc1 | {
"plogp": {
"source": -1.75,
"target": 1.7,
"change": 3.45
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.47,
"change": 0.47
},
"bbbp": {
"source": 0.63,
"target": 0.97,
"change": 0.34
},
"mutagenicity":... | 1 | train | seen | OC(CN1CCN(c2ccccc2F)CC1)c1ccc(Br)cc1 | drd2+plogp+qed |
mumoinstruct:train:2375665511050463 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (pe... | <SMILES> Oc1ccc2c3c1OC1c4ncccc4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -26.85, "change": 2.18}, "qed": {"source": 0.25, "target": 0.84, "change": 0.59}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source":... | drd2+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4ncccc4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -26.85,
"change": 2.18
},
"qed": {
"source": 0.25,
"target": 0.84,
"change": 0.59
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutagen... | 5 | train | seen | Oc1ccc2c3c1OC1c4ncccc4CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:cb15f8da70fac996 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOCCC(O)(C(=O)OC1CN2CCC1CC2)c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "CCOCCC(O)(C(=O)OC1CN2CCC1CC2)c1ccccc1", "properties": {"plogp": {"source": -1.43, "target": -0.11, "change": 1.32}, "qed": {"source": 0.61, "target": 0.78, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.42, "change": 0.41}, "bbbp": {"source": 0.96, "target": 0.84, "change": -0.12}, "mutagenici... | drd2+plogp+qed | CCOCCC(O)(C(=O)OC1CN2CCC1CC2)c1ccccc1 | O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccc(Br)cc1 | {
"plogp": {
"source": -1.43,
"target": -0.11,
"change": 1.32
},
"qed": {
"source": 0.61,
"target": 0.78,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.42,
"change": 0.41
},
"bbbp": {
"source": 0.96,
"target": 0.84,
"change": -0.12
},
"mutageni... | 0 | train | seen | O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccc(Br)cc1 | drd2+plogp+qed |
mumoinstruct:train:88960a0cbc95bea0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> O=C1CCC(CCN2CC(N3CCC(F)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1", "properties": {"plogp": {"source": -0.12, "target": 1.34, "change": 1.46}, "qed": {"source": 0.46, "target": 0.56, "change": 0.1}, "drd2": {"source": 0.06, "target": 0.58, "change": 0.52}, "bbbp": {"source": 0.97, "target": 1.... | drd2+plogp+qed | CN(C)S(=O)(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1 | O=C1CCC(CCN2CC(N3CCC(F)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1 | {
"plogp": {
"source": -0.12,
"target": 1.34,
"change": 1.46
},
"qed": {
"source": 0.46,
"target": 0.56,
"change": 0.1
},
"drd2": {
"source": 0.06,
"target": 0.58,
"change": 0.52
},
"bbbp": {
"source": 0.97,
"target": 1,
"change": 0.03
},
"mutagenicity":... | 2 | train | seen | O=C1CCC(CCN2CC(N3CCC(F)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1 | drd2+plogp+qed |
mumoinstruct:train:24b7d3c0dcf7dcac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 </SMILES> | {"source_smiles": "COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -22.01, "target": -20.1, "change": 1.91}, "qed": {"source": 0.25, "target": 0.66, "change": 0.41}, "drd2": {"source": 0.02, "target": 0.83, "change": 0.81}, "bbbp": {"source": 0.5, "target": 0... | drd2+plogp+qed | COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 | {
"plogp": {
"source": -22.01,
"target": -20.1,
"change": 1.91
},
"qed": {
"source": 0.25,
"target": 0.66,
"change": 0.41
},
"drd2": {
"source": 0.02,
"target": 0.83,
"change": 0.81
},
"bbbp": {
"source": 0.5,
"target": 0.79,
"change": 0.29
},
"mutagenic... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 | drd2+plogp+qed |
mumoinstruct:train:a11569ad62734f81 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> Clc1ccc2c(N3CCN(Cc4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1", "properties": {"plogp": {"source": -6.11, "target": 2.83, "change": 8.94}, "qed": {"source": 0.2, "target": 0.71, "change": 0.51}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source": 0.63, "target": 0.99,... | drd2+plogp+qed | Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 | Clc1ccc2c(N3CCN(Cc4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": -6.11,
"target": 2.83,
"change": 8.94
},
"qed": {
"source": 0.2,
"target": 0.71,
"change": 0.51
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.63,
"target": 0.99,
"change": 0.36
},
"mutagenicit... | 5 | train | seen | Clc1ccc2c(N3CCN(Cc4ccccc4)CC3)ccnc2c1 | drd2+plogp+qed |
mumoinstruct:train:39a8382351e62d3b | 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> Cc1nc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc2ccccc12 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1C(OCc4c5ccccc5cc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.63, "target": -19.23, "change": 5.4}, "qed": {"source": 0.32, "target": 0.5, "change": 0.18}, "drd2": {"source": 0.19, "target": 0.54, "change": 0.35}, "bbbp": {"source": 0.86, "target": 0.83, ... | drd2+plogp+qed | Oc1ccc2c3c1OC1C(OCc4c5ccccc5cc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314 | Cc1nc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc2ccccc12 | {
"plogp": {
"source": -24.63,
"target": -19.23,
"change": 5.4
},
"qed": {
"source": 0.32,
"target": 0.5,
"change": 0.18
},
"drd2": {
"source": 0.19,
"target": 0.54,
"change": 0.35
},
"bbbp": {
"source": 0.86,
"target": 0.83,
"change": -0.03
},
"mutageni... | 2 | train | seen | Cc1nc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc2ccccc12 | drd2+plogp+qed |
mumoinstruct:train:14ddfc4e86632c45 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 1.68, "change": 1.1}, "qed": {"source": 0.55, "target": 0.73, "change": 0.18}, "drd2": {"source": 0.25, "target": 1.0, "change": 0.75}, "bbbp": {"source": 0.71, "target": 0.94, "ch... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 | {
"plogp": {
"source": 0.58,
"target": 1.68,
"change": 1.1
},
"qed": {
"source": 0.55,
"target": 0.73,
"change": 0.18
},
"drd2": {
"source": 0.25,
"target": 1,
"change": 0.75
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenicity": ... | 5 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 | drd2+plogp+qed |
mumoinstruct:train:d217ce2efbc02d34 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCOCCOCC#Cc1cncc(OCC2CCCN2C)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> Cc1ccc(C#Cc2cncc(OCC3CCCN3C)c2)cc1 </SMILES> | {"source_smiles": "COCCOCCOCC#Cc1cncc(OCC2CCCN2C)c1", "properties": {"plogp": {"source": -0.63, "target": 0.97, "change": 1.6}, "qed": {"source": 0.47, "target": 0.81, "change": 0.34}, "drd2": {"source": 0.02, "target": 0.26, "change": 0.24}, "bbbp": {"source": 0.89, "target": 0.9, "change": 0.01}, "mutagenicity": {"so... | drd2+plogp+qed | COCCOCCOCC#Cc1cncc(OCC2CCCN2C)c1 | Cc1ccc(C#Cc2cncc(OCC3CCCN3C)c2)cc1 | {
"plogp": {
"source": -0.63,
"target": 0.97,
"change": 1.6
},
"qed": {
"source": 0.47,
"target": 0.81,
"change": 0.34
},
"drd2": {
"source": 0.02,
"target": 0.26,
"change": 0.24
},
"bbbp": {
"source": 0.89,
"target": 0.9,
"change": 0.01
},
"mutagenicity... | 2 | train | seen | Cc1ccc(C#Cc2cncc(OCC3CCCN3C)c2)cc1 | 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> O=C1c2ccccc2C(=O)N1C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.68, "target": -19.81, "change": 1.87}, "qed": {"source": 0.52, "target": 0.67, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.23, "change": 0.2}, "bbbp": {"source": 0.76, "target": 0.91, "c... | drd2+plogp+qed | O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C1c2ccccc2C(=O)N1C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.68,
"target": -19.81,
"change": 1.87
},
"qed": {
"source": 0.52,
"target": 0.67,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.23,
"change": 0.2
},
"bbbp": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"mutageni... | 5 | train | seen | O=C1c2ccccc2C(=O)N1C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:6fa01c3b2d3bdab0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCC1N </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 </SMILES> | {"source_smiles": "CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCC1N", "properties": {"plogp": {"source": -0.91, "target": 0.75, "change": 1.66}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.31, "change": 0.29}, "bbbp": {"source": 0.74, "target": 0.67, "change": -0.0... | drd2+plogp+qed | CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCC1N | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | {
"plogp": {
"source": -0.91,
"target": 0.75,
"change": 1.66
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.31,
"change": 0.29
},
"bbbp": {
"source": 0.74,
"target": 0.67,
"change": -0.07
},
"mutagenic... | 4 | train | seen | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | drd2+plogp+qed |
mumoinstruct:train:2d14510a1c634d0f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2cccc(Cl)c2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> O=C1c2ccccc2C(=O)N1OCCCN1CCN(c2cccc(Cl)c2)CC1 </SMILES> | {"source_smiles": "O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2cccc(Cl)c2)CC1", "properties": {"plogp": {"source": -1.3, "target": 1.58, "change": 2.88}, "qed": {"source": 0.41, "target": 0.55, "change": 0.14}, "drd2": {"source": 0.04, "target": 0.78, "change": 0.74}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "... | drd2+plogp+qed | O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2cccc(Cl)c2)CC1 | O=C1c2ccccc2C(=O)N1OCCCN1CCN(c2cccc(Cl)c2)CC1 | {
"plogp": {
"source": -1.3,
"target": 1.58,
"change": 2.88
},
"qed": {
"source": 0.41,
"target": 0.55,
"change": 0.14
},
"drd2": {
"source": 0.04,
"target": 0.78,
"change": 0.74
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity":... | 5 | train | seen | O=C1c2ccccc2C(=O)N1OCCCN1CCN(c2cccc(Cl)c2)CC1 | 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> 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": -20.63, "change": 6.25}, "qed": {"source": 0.26, "target": 0.74, "change": 0.48}, "drd2": {"source": 0.08, "target": 0.43, "change": 0.35}, "bbbp": {"source": 0.75, "target": 0.9, "c... | drd2+plogp+qed | Oc1ccc2c3c1OC1C(NCCOCCOCCNCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314 | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -26.88,
"target": -20.63,
"change": 6.25
},
"qed": {
"source": 0.26,
"target": 0.74,
"change": 0.48
},
"drd2": {
"source": 0.08,
"target": 0.43,
"change": 0.35
},
"bbbp": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"mutageni... | 5 | train | seen | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:e70274ae92076b3a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.32, "target": 1.08, "change": 1.4}, "qed": {"source": 0.47, "target": 0.59, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.22, "change": 0.2}, "bbbp": {"source": 0.49, "target": 0.67, "change... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.32,
"target": 1.08,
"change": 1.4
},
"qed": {
"source": 0.47,
"target": 0.59,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.22,
"change": 0.2
},
"bbbp": {
"source": 0.49,
"target": 0.67,
"change": 0.18
},
"mutagenicity... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | 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> CC(C)c1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1", "properties": {"plogp": {"source": -0.32, "target": 1.23, "change": 1.55}, "qed": {"source": 0.6, "target": 0.79, "change": 0.19}, "drd2": {"source": 0.15, "target": 0.45, "change": 0.3}, "bbbp": {"source": 0.72, "target": 0.88, "change": 0.16}, "mu... | drd2+plogp+qed | CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 | CC(C)c1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 | {
"plogp": {
"source": -0.32,
"target": 1.23,
"change": 1.55
},
"qed": {
"source": 0.6,
"target": 0.79,
"change": 0.19
},
"drd2": {
"source": 0.15,
"target": 0.45,
"change": 0.3
},
"bbbp": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"mutagenicity... | 0 | train | seen | CC(C)c1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 | drd2+plogp+qed |
mumoinstruct:train:50317a95a5a2bc19 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC12CCC3(CC1CNC(=O)CCC(N)=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)CCC(N)=O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5", "properties": {"plogp": {"source": -21.52, "target": -19.84, "change": 1.68}, "qed": {"source": 0.51, "target": 0.68, "change": 0.17}, "drd2": {"source": 0.04, "target": 0.33, "change": 0.29}, "bbbp": {"source": 0.94, "target": 0.94, "c... | drd2+plogp+qed | COC12CCC3(CC1CNC(=O)CCC(N)=O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5 | COC12CCC3(CC1C(O)c1ccccc1)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5 | {
"plogp": {
"source": -21.52,
"target": -19.84,
"change": 1.68
},
"qed": {
"source": 0.51,
"target": 0.68,
"change": 0.17
},
"drd2": {
"source": 0.04,
"target": 0.33,
"change": 0.29
},
"bbbp": {
"source": 0.94,
"target": 0.94,
"change": 0
},
"mutagenici... | 5 | train | seen | COC12CCC3(CC1C(O)c1ccccc1)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:ad45fe61f9dfb2c1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNCCn3cnc4c(N)nc(N)nc43)c2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNCCn3cnc4c(N)nc(N)nc43)c2c1", "properties": {"plogp": {"source": 1.06, "target": 2.59, "change": 1.53}, "qed": {"source": 0.11, "target": 0.34, "change": 0.23}, "drd2": {"source": 0.04, "target": 0.38, "change": 0.34}, "bbbp": {"source": 0.56, "target": 0.93, "change": ... | drd2+plogp+qed | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNCCn3cnc4c(N)nc(N)nc43)c2c1 | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 | {
"plogp": {
"source": 1.06,
"target": 2.59,
"change": 1.53
},
"qed": {
"source": 0.11,
"target": 0.34,
"change": 0.23
},
"drd2": {
"source": 0.04,
"target": 0.38,
"change": 0.34
},
"bbbp": {
"source": 0.56,
"target": 0.93,
"change": 0.37
},
"mutagenicit... | 2 | train | seen | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 | drd2+plogp+qed |
mumoinstruct:train:4b2d279fb34704c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -25.18, "target": -18.82, "change": 6.36}, "qed": {"source": 0.35, "target": 0.58, "change": 0.23}, "drd2": {"source": 0.49, "target": 0.91, "change": 0.42}, "bbbp": {"source": 0.84, "target": 0... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -25.18,
"target": -18.82,
"change": 6.36
},
"qed": {
"source": 0.35,
"target": 0.58,
"change": 0.23
},
"drd2": {
"source": 0.49,
"target": 0.91,
"change": 0.42
},
"bbbp": {
"source": 0.84,
"target": 0.95,
"change": 0.11
},
"mutagen... | 4 | train | seen | Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:e84ac38433200d5d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(NC(=O)C4CCCN4)ccc3OC(F)(F)F)ncc1CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CN1CC=C(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 </SMILES> | {"source_smiles": "Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(NC(=O)C4CCCN4)ccc3OC(F)(F)F)ncc1CC2", "properties": {"plogp": {"source": -0.35, "target": 0.74, "change": 1.09}, "qed": {"source": 0.39, "target": 0.55, "change": 0.16}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.86, "target": 0.95, "ch... | drd2+plogp+qed | Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(NC(=O)C4CCCN4)ccc3OC(F)(F)F)ncc1CC2 | CN1CC=C(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | {
"plogp": {
"source": -0.35,
"target": 0.74,
"change": 1.09
},
"qed": {
"source": 0.39,
"target": 0.55,
"change": 0.16
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.86,
"target": 0.95,
"change": 0.09
},
"mutagenici... | 0 | train | seen | CN1CC=C(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:d1337b16e6cbafd9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4c(F)c(F)c(F)c(F)c4F)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> Nc1ccc(Cn2c3c(c4ccccc42)CC2(O)C4Cc5ccc(O)c6c5C2(CCN4CC2CC2)C3O6)cc1 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4c(F)c(F)c(F)c(F)c4F)CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.9, "target": -18.31, "change": 6.59}, "qed": {"source": 0.18, "target": 0.34, "change": 0.16}, "drd2": {"source": 0.15, "target": 0.55, "change": 0.4}, "bbbp": {"source": 0.96, "targ... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4c(F)c(F)c(F)c(F)c4F)CC4(O)C(C2)N(CC2CC2)CCC314 | Nc1ccc(Cn2c3c(c4ccccc42)CC2(O)C4Cc5ccc(O)c6c5C2(CCN4CC2CC2)C3O6)cc1 | {
"plogp": {
"source": -24.9,
"target": -18.31,
"change": 6.59
},
"qed": {
"source": 0.18,
"target": 0.34,
"change": 0.16
},
"drd2": {
"source": 0.15,
"target": 0.55,
"change": 0.4
},
"bbbp": {
"source": 0.96,
"target": 0.96,
"change": 0
},
"mutagenicity... | 4 | train | seen | Nc1ccc(Cn2c3c(c4ccccc42)CC2(O)C4Cc5ccc(O)c6c5C2(CCN4CC2CC2)C3O6)cc1 | drd2+plogp+qed |
mumoinstruct:train:ce9fda850f39d127 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1)N1CCOCC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> c1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1 </SMILES> | {"source_smiles": "O=C(COc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1)N1CCOCC1", "properties": {"plogp": {"source": 0.96, "target": 1.99, "change": 1.03}, "qed": {"source": 0.6, "target": 0.79, "change": 0.19}, "drd2": {"source": 0.16, "target": 0.64, "change": 0.48}, "bbbp": {"source": 0.93, "target": 0.99, "change": 0.06}, "m... | drd2+plogp+qed | O=C(COc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1)N1CCOCC1 | c1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1 | {
"plogp": {
"source": 0.96,
"target": 1.99,
"change": 1.03
},
"qed": {
"source": 0.6,
"target": 0.79,
"change": 0.19
},
"drd2": {
"source": 0.16,
"target": 0.64,
"change": 0.48
},
"bbbp": {
"source": 0.93,
"target": 0.99,
"change": 0.06
},
"mutagenicity... | 2 | train | seen | c1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1 | drd2+plogp+qed |
mumoinstruct:train:0f2781c541c7a63b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NCC(O)c1cccc(Cl)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 </SMILES> | {"source_smiles": "CC(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NCC(O)c1cccc(Cl)c1", "properties": {"plogp": {"source": 0.21, "target": 1.47, "change": 1.26}, "qed": {"source": 0.45, "target": 0.82, "change": 0.37}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.2, "target": 0.54, "change": 0.34}, "mu... | drd2+plogp+qed | CC(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NCC(O)c1cccc(Cl)c1 | COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 | {
"plogp": {
"source": 0.21,
"target": 1.47,
"change": 1.26
},
"qed": {
"source": 0.45,
"target": 0.82,
"change": 0.37
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.2,
"target": 0.54,
"change": 0.34
},
"mutagenicity... | 5 | train | seen | COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 | drd2+plogp+qed |
mumoinstruct:train:16e7279d012a30ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -25.18, "target": -19.1, "change": 6.08}, "qed": {"source": 0.35, "target": 0.51, "change": 0.16}, "drd2": {"source": 0.49, "target": 0.79, "change": 0.3}, "bbbp": {"source": 0.84, "target": 0.9... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -25.18,
"target": -19.1,
"change": 6.08
},
"qed": {
"source": 0.35,
"target": 0.51,
"change": 0.16
},
"drd2": {
"source": 0.49,
"target": 0.79,
"change": 0.3
},
"bbbp": {
"source": 0.84,
"target": 0.94,
"change": 0.1
},
"mutagenici... | 0 | train | seen | CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:6b9968363d135bcd | 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> c1ccc2[nH]c(CN3CCN(c4ccncc4)CC3)nc2c1 </SMILES> | {"source_smiles": "c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1", "properties": {"plogp": {"source": -10.07, "target": 1.25, "change": 11.32}, "qed": {"source": 0.5, "target": 0.8, "change": 0.3}, "drd2": {"source": 0.05, "target": 0.47, "change": 0.42}, "bbbp": {"source": 0.83, "target": 0.95, "change": 0.12}, "m... | drd2+plogp+qed | c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1 | c1ccc2[nH]c(CN3CCN(c4ccncc4)CC3)nc2c1 | {
"plogp": {
"source": -10.07,
"target": 1.25,
"change": 11.32
},
"qed": {
"source": 0.5,
"target": 0.8,
"change": 0.3
},
"drd2": {
"source": 0.05,
"target": 0.47,
"change": 0.42
},
"bbbp": {
"source": 0.83,
"target": 0.95,
"change": 0.12
},
"mutagenicit... | 5 | train | seen | c1ccc2[nH]c(CN3CCN(c4ccncc4)CC3)nc2c1 | drd2+plogp+qed |
mumoinstruct:train:8985606fc0a7ab49 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(N)=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(N)=O", "properties": {"plogp": {"source": -2.27, "target": 0.32, "change": 2.59}, "qed": {"source": 0.39, "target": 0.9, "change": 0.51}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.12, "target": 0.82, "change": 0.... | drd2+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -2.27,
"target": 0.32,
"change": 2.59
},
"qed": {
"source": 0.39,
"target": 0.9,
"change": 0.51
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.12,
"target": 0.82,
"change": 0.7
},
"mutagenicity... | 1 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | drd2+plogp+qed |
mumoinstruct:train:1719f4b378c96f49 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(CCCn2nc3ccccc3n2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> COc1ccccc1N1CCN(CCCc2ccccc2)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(CCCn2nc3ccccc3n2)CC1", "properties": {"plogp": {"source": 1.38, "target": 2.55, "change": 1.17}, "qed": {"source": 0.68, "target": 0.81, "change": 0.13}, "drd2": {"source": 0.19, "target": 1.0, "change": 0.81}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {... | drd2+plogp+qed | COc1ccccc1N1CCN(CCCn2nc3ccccc3n2)CC1 | COc1ccccc1N1CCN(CCCc2ccccc2)CC1 | {
"plogp": {
"source": 1.38,
"target": 2.55,
"change": 1.17
},
"qed": {
"source": 0.68,
"target": 0.81,
"change": 0.13
},
"drd2": {
"source": 0.19,
"target": 1,
"change": 0.81
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity": {
... | 0 | train | seen | COc1ccccc1N1CCN(CCCc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:56ee8c63a6242663 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> Fc1ccc(Cn2c(NC3CCN(CCc4ccc5c(c4)COOC5)CC3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1", "properties": {"plogp": {"source": 0.79, "target": 2.51, "change": 1.72}, "qed": {"source": 0.22, "target": 0.36, "change": 0.14}, "drd2": {"source": 0.07, "target": 0.45, "change": 0.38}, "bbbp": {"source": 0.95, "target": 0.91, "chan... | drd2+plogp+qed | Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 | Fc1ccc(Cn2c(NC3CCN(CCc4ccc5c(c4)COOC5)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 0.79,
"target": 2.51,
"change": 1.72
},
"qed": {
"source": 0.22,
"target": 0.36,
"change": 0.14
},
"drd2": {
"source": 0.07,
"target": 0.45,
"change": 0.38
},
"bbbp": {
"source": 0.95,
"target": 0.91,
"change": -0.04
},
"mutagenici... | 4 | train | seen | Fc1ccc(Cn2c(NC3CCN(CCc4ccc5c(c4)COOC5)CC3)nc3ccccc32)cc1 | drd2+plogp+qed |
mumoinstruct:train:e2171593e8892c06 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C(=O)CNc1ccc([N+](=O)[O-])cc1)C(CN1CCC(O)C1)c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 </SMILES> | {"source_smiles": "CN(C(=O)CNc1ccc([N+](=O)[O-])cc1)C(CN1CCC(O)C1)c1ccccc1", "properties": {"plogp": {"source": 0.04, "target": 1.05, "change": 1.01}, "qed": {"source": 0.52, "target": 0.72, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.39, "change": 0.39}, "bbbp": {"source": 0.43, "target": 0.8, "change": 0.37},... | drd2+plogp+qed | CN(C(=O)CNc1ccc([N+](=O)[O-])cc1)C(CN1CCC(O)C1)c1ccccc1 | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | {
"plogp": {
"source": 0.04,
"target": 1.05,
"change": 1.01
},
"qed": {
"source": 0.52,
"target": 0.72,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0.39,
"change": 0.39
},
"bbbp": {
"source": 0.43,
"target": 0.8,
"change": 0.37
},
"mutagenicity": {... | 4 | train | seen | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:d6afc62682061d3e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc(-c2cccc(C(=O)NC3CCC(CCN4CCc5ccc(-c6cccnc6)cc5CC4)CC3)c2)no1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> Cc1nc(-c2cccc(C(=O)NC3CCC(CCN4CCN(c5nccc6c5CCO6)CC4)CC3)c2)no1 </SMILES> | {"source_smiles": "Cc1nc(-c2cccc(C(=O)NC3CCC(CCN4CCc5ccc(-c6cccnc6)cc5CC4)CC3)c2)no1", "properties": {"plogp": {"source": -0.45, "target": 1.49, "change": 1.94}, "qed": {"source": 0.32, "target": 0.51, "change": 0.19}, "drd2": {"source": 0.32, "target": 0.9, "change": 0.58}, "bbbp": {"source": 0.77, "target": 0.82, "ch... | drd2+plogp+qed | Cc1nc(-c2cccc(C(=O)NC3CCC(CCN4CCc5ccc(-c6cccnc6)cc5CC4)CC3)c2)no1 | Cc1nc(-c2cccc(C(=O)NC3CCC(CCN4CCN(c5nccc6c5CCO6)CC4)CC3)c2)no1 | {
"plogp": {
"source": -0.45,
"target": 1.49,
"change": 1.94
},
"qed": {
"source": 0.32,
"target": 0.51,
"change": 0.19
},
"drd2": {
"source": 0.32,
"target": 0.9,
"change": 0.58
},
"bbbp": {
"source": 0.77,
"target": 0.82,
"change": 0.05
},
"mutagenicit... | 5 | train | seen | Cc1nc(-c2cccc(C(=O)NC3CCC(CCN4CCN(c5nccc6c5CCO6)CC4)CC3)c2)no1 | 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> NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.5, "change": 9.31}, "qed": {"source": 0.26, "target": 0.48, "change": 0.22}, "drd2": {"source": 0.04, "target": 0.94, "change": 0.9}, "bbbp": {"source": 0.57... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.5,
"change": 9.31
},
"qed": {
"source": 0.26,
"target": 0.48,
"change": 0.22
},
"drd2": {
"source": 0.04,
"target": 0.94,
"change": 0.9
},
"bbbp": {
"source": 0.57,
"target": 0.91,
"change": 0.34
},
"mutagenic... | 1 | train | seen | NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:e7d361b2331b2fb9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)Cn1cc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)cn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CN1Cc2ccc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc2C1 </SMILES> | {"source_smiles": "COC(=O)Cn1cc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)cn1", "properties": {"plogp": {"source": -2.53, "target": -1.37, "change": 1.16}, "qed": {"source": 0.65, "target": 0.78, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.94, "target": 0.97, "change": 0... | drd2+plogp+qed | COC(=O)Cn1cc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)cn1 | CN1Cc2ccc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc2C1 | {
"plogp": {
"source": -2.53,
"target": -1.37,
"change": 1.16
},
"qed": {
"source": 0.65,
"target": 0.78,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.94,
"target": 0.97,
"change": 0.03
},
"mutagenic... | 4 | train | seen | CN1Cc2ccc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc2C1 | drd2+plogp+qed |
mumoinstruct:train:156b9a997c7b3230 | 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)C=CC3C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)C=CC3C1C5", "properties": {"plogp": {"source": -30.08, "target": -27.85, "change": 2.23}, "qed": {"source": 0.36, "target": 0.7, "change": 0.34}, "drd2": {"source": 0.03, "target": 0.62, "change": 0.59}, "bbbp": {"source": 0.49, "target": 0.96, "chang... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)C=CC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -30.08,
"target": -27.85,
"change": 2.23
},
"qed": {
"source": 0.36,
"target": 0.7,
"change": 0.34
},
"drd2": {
"source": 0.03,
"target": 0.62,
"change": 0.59
},
"bbbp": {
"source": 0.49,
"target": 0.96,
"change": 0.47
},
"mutageni... | 1 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | drd2+plogp+qed |
mumoinstruct:train:43b797289d080fa2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]c2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2[nH]c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 </SMILES> | {"source_smiles": "O=c1[nH]c2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2[nH]c1=O", "properties": {"plogp": {"source": 1.11, "target": 2.31, "change": 1.2}, "qed": {"source": 0.64, "target": 0.86, "change": 0.22}, "drd2": {"source": 0.47, "target": 0.74, "change": 0.27}, "bbbp": {"source": 0.88, "target": 0.98, "change": 0.1... | drd2+plogp+qed | O=c1[nH]c2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2[nH]c1=O | Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 | {
"plogp": {
"source": 1.11,
"target": 2.31,
"change": 1.2
},
"qed": {
"source": 0.64,
"target": 0.86,
"change": 0.22
},
"drd2": {
"source": 0.47,
"target": 0.74,
"change": 0.27
},
"bbbp": {
"source": 0.88,
"target": 0.98,
"change": 0.1
},
"mutagenicity"... | 4 | train | seen | Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:d962e26661504880 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> Fc1ccc(Cn2c(NC3CCN(CC4CCc5ccccc5C4)CC3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1", "properties": {"plogp": {"source": 0.79, "target": 2.82, "change": 2.03}, "qed": {"source": 0.22, "target": 0.38, "change": 0.16}, "drd2": {"source": 0.07, "target": 0.72, "change": 0.65}, "bbbp": {"source": 0.95, "target": 0.98, "chan... | drd2+plogp+qed | Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 | Fc1ccc(Cn2c(NC3CCN(CC4CCc5ccccc5C4)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 0.79,
"target": 2.82,
"change": 2.03
},
"qed": {
"source": 0.22,
"target": 0.38,
"change": 0.16
},
"drd2": {
"source": 0.07,
"target": 0.72,
"change": 0.65
},
"bbbp": {
"source": 0.95,
"target": 0.98,
"change": 0.03
},
"mutagenicit... | 1 | train | seen | Fc1ccc(Cn2c(NC3CCN(CC4CCc5ccccc5C4)CC3)nc3ccccc32)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> CC(C)=CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.7, "target": 2.9, "change": 7.6}, "qed": {"source": 0.48, "target": 0.63, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.88, "change": 0.84}, "bbbp": {"source": 0.94, "target": 0.98, "change":... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | CC(C)=CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | {
"plogp": {
"source": -4.7,
"target": 2.9,
"change": 7.6
},
"qed": {
"source": 0.48,
"target": 0.63,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.88,
"change": 0.84
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenicity"... | 1 | train | seen | CC(C)=CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:cc30a8a7b7a11133 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> O=[N+]([O-])c1ccc2[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": -19.21, "change": 1.13}, "qed": {"source": 0.16, "target": 0.41, "change": 0.25}, "drd2": {"source": 0.43, "target": 0.82, "change": 0.39}, "bbbp": {"source": 0.58, "target": 0... | drd2+plogp+qed | N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.34,
"target": -19.21,
"change": 1.13
},
"qed": {
"source": 0.16,
"target": 0.41,
"change": 0.25
},
"drd2": {
"source": 0.43,
"target": 0.82,
"change": 0.39
},
"bbbp": {
"source": 0.58,
"target": 0.9,
"change": 0.32
},
"mutageni... | 2 | train | seen | O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:e04dd3fc0ffd4638 | 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(Cc1cccnc1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 1.62, "change": 1.42}, "qed": {"source": 0.42, "target": 0.92, "change": 0.5}, "drd2": {"source": 0.01, "target": 0.74, "change": 0.73}, "bbbp": {"source": 0.92, "target": 0.96, "change": 0.04}, "mutagenicity": {"so... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | O=C(Cc1cccnc1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 1.62,
"change": 1.42
},
"qed": {
"source": 0.42,
"target": 0.92,
"change": 0.5
},
"drd2": {
"source": 0.01,
"target": 0.74,
"change": 0.73
},
"bbbp": {
"source": 0.92,
"target": 0.96,
"change": 0.04
},
"mutagenicity"... | 5 | train | seen | O=C(Cc1cccnc1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:5374e3e559db8473 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC1CN(CC(=O)N2CCc3ccc(C(F)(F)F)cc32)CCN1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2", "properties": {"plogp": {"source": -1.6, "target": -0.07, "change": 1.53}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.12, "target": 0.36, "change": 0.24}, "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(C(F)(F)F)cc32)CCN1 | {
"plogp": {
"source": -1.6,
"target": -0.07,
"change": 1.53
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0.12,
"target": 0.36,
"change": 0.24
},
"bbbp": {
"source": 0.89,
"target": 1,
"change": 0.11
},
"mutagenicity":... | 2 | train | seen | CC1CN(CC(=O)N2CCc3ccc(C(F)(F)F)cc32)CCN1 | drd2+plogp+qed |
mumoinstruct:train:13fafa2fb72d0825 | 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(C)C(N)=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(N)=O", "properties": {"plogp": {"source": -1.49, "target": -0.19, "change": 1.3}, "qed": {"source": 0.53, "target": 0.83, "change": 0.3}, "drd2": {"source": 0.02, "target": 0.36, "change": 0.34}, "bbbp": {"source": 0.29, "target": 0.8, "change": 0.51... | drd2+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | {
"plogp": {
"source": -1.49,
"target": -0.19,
"change": 1.3
},
"qed": {
"source": 0.53,
"target": 0.83,
"change": 0.3
},
"drd2": {
"source": 0.02,
"target": 0.36,
"change": 0.34
},
"bbbp": {
"source": 0.29,
"target": 0.8,
"change": 0.51
},
"mutagenicity... | 2 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | 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(CC1CCC1)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": 3.18, "change": 7.88}, "qed": {"source": 0.48, "target": 0.61, "change": 0.13}, "drd2": {"source": 0.04, "target": 0.49, "change": 0.45}, "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(CC1CCC1)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | {
"plogp": {
"source": -4.7,
"target": 3.18,
"change": 7.88
},
"qed": {
"source": 0.48,
"target": 0.61,
"change": 0.13
},
"drd2": {
"source": 0.04,
"target": 0.49,
"change": 0.45
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenicit... | 1 | train | seen | O=C(CC1CCC1)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:b614cbddd1c52e67 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(C)CCC1(C)c1cccc(O)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> Cc1cccc(CCN2CCC(C)(c3cccc(O)c3)C(C)C2)c1 </SMILES> | {"source_smiles": "CC1CN(C)CCC1(C)c1cccc(O)c1", "properties": {"plogp": {"source": 0.25, "target": 1.75, "change": 1.5}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.34, "target": 0.8, "change": 0.46}, "bbbp": {"source": 0.98, "target": 0.96, "change": -0.02}, "mutagenicity": {"source":... | drd2+plogp+qed | CC1CN(C)CCC1(C)c1cccc(O)c1 | Cc1cccc(CCN2CCC(C)(c3cccc(O)c3)C(C)C2)c1 | {
"plogp": {
"source": 0.25,
"target": 1.75,
"change": 1.5
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0.34,
"target": 0.8,
"change": 0.46
},
"bbbp": {
"source": 0.98,
"target": 0.96,
"change": -0.02
},
"mutagenicity... | 0 | train | seen | Cc1cccc(CCN2CCC(C)(c3cccc(O)c3)C(C)C2)c1 | 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> O=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": -20.39, "change": 8.42}, "qed": {"source": 0.26, "target": 0.85, "change": 0.59}, "drd2": {"source": 0.04, "target": 0.65, "change": 0.61}, "bbbp": {"source": 0.... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -28.81,
"target": -20.39,
"change": 8.42
},
"qed": {
"source": 0.26,
"target": 0.85,
"change": 0.59
},
"drd2": {
"source": 0.04,
"target": 0.65,
"change": 0.61
},
"bbbp": {
"source": 0.57,
"target": 0.98,
"change": 0.41
},
"mutagen... | 1 | train | seen | O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:8b080b6f161f886e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C)CC2F)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2F)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1", "properties": {"plogp": {"source": 0.6, "target": 1.72, "change": 1.12}, "qed": {"source": 0.39, "target": 0.51, "change": 0.12}, "drd2": {"source": 0.1, "target": 0.38, "change": 0.28}, "bbbp": {"source": 0.75, "target": 0.69... | drd2+plogp+qed | COc1cc(C(=O)NC2CCN(C)CC2F)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | {
"plogp": {
"source": 0.6,
"target": 1.72,
"change": 1.12
},
"qed": {
"source": 0.39,
"target": 0.51,
"change": 0.12
},
"drd2": {
"source": 0.1,
"target": 0.38,
"change": 0.28
},
"bbbp": {
"source": 0.75,
"target": 0.69,
"change": -0.06
},
"mutagenicity... | 1 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | drd2+plogp+qed |
mumoinstruct:train:f026410803b634b3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> Cc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 </SMILES> | {"source_smiles": "COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -22.01, "target": -19.33, "change": 2.68}, "qed": {"source": 0.25, "target": 0.65, "change": 0.4}, "drd2": {"source": 0.02, "target": 0.47, "change": 0.45}, "bbbp": {"source": 0.5, "target": 0... | drd2+plogp+qed | COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | Cc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | {
"plogp": {
"source": -22.01,
"target": -19.33,
"change": 2.68
},
"qed": {
"source": 0.25,
"target": 0.65,
"change": 0.4
},
"drd2": {
"source": 0.02,
"target": 0.47,
"change": 0.45
},
"bbbp": {
"source": 0.5,
"target": 0.77,
"change": 0.27
},
"mutagenic... | 2 | train | seen | Cc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | drd2+plogp+qed |
mumoinstruct:train:a8cdc30e40bb4577 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NC3CC3)ccc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NC3CC3)ccc12", "properties": {"plogp": {"source": 0.26, "target": 1.62, "change": 1.36}, "qed": {"source": 0.28, "target": 0.49, "change": 0.21}, "drd2": {"source": 0.49, "target": 0.92, "change": 0.43}, "bbbp": {"source": 0.45, "target... | drd2+plogp+qed | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NC3CC3)ccc12 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | {
"plogp": {
"source": 0.26,
"target": 1.62,
"change": 1.36
},
"qed": {
"source": 0.28,
"target": 0.49,
"change": 0.21
},
"drd2": {
"source": 0.49,
"target": 0.92,
"change": 0.43
},
"bbbp": {
"source": 0.45,
"target": 0.74,
"change": 0.29
},
"mutagenicit... | 2 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | drd2+plogp+qed |
mumoinstruct:train:063f877a848e2578 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -25.18, "target": -19.11, "change": 6.07}, "qed": {"source": 0.35, "target": 0.56, "change": 0.21}, "drd2": {"source": 0.49, "target": 0.91, "change": 0.42}, "bbbp": {"source": 0.84, "target": 0... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -25.18,
"target": -19.11,
"change": 6.07
},
"qed": {
"source": 0.35,
"target": 0.56,
"change": 0.21
},
"drd2": {
"source": 0.49,
"target": 0.91,
"change": 0.42
},
"bbbp": {
"source": 0.84,
"target": 0.97,
"change": 0.13
},
"mutagen... | 2 | train | seen | CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
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